mirror of https://gitlab.com/QEF/q-e.git
Old-style tests deleted
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12330 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
bb654318dc
commit
78f0bacde4
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@ -1,272 +0,0 @@
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#!/bin/sh
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# Automated checks for cp.x - CC 2009
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#
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. ../../environment_variables
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#
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# You shouldn't need to modify anything below this line.
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#
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# Some specific quantities are checked against a reference output
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# Checks are implemented for the following calculations:
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# ' fill in here '
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# (see below for the three latter)
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#
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# Input data: *.in, reference results: *.res, output: *.out
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# ./check-cp.x.j checks all *.in files
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# ./check-cp.x.j "some file(s)" checks the specified files
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# Example:
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# ./check-cp.x.j h2o*.in lsda*
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# If you want to save a copy in file "logfile":
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# ./check-cp.x.j h2o*.in lsda* | tee logfile
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#
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# The quantites that are verified are:
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# the last value of total energy, forces and stress
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# taken from examples - not sure it is really needed
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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#
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ESPRESSO_ROOT=`cd ../.. ; pwd`
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ESPRESSO_TMPDIR=$ESPRESSO_ROOT/tempdir/
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ESPRESSO_PSEUDO=$ESPRESSO_ROOT/pseudo/
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# no need to specify outdir and pseudo_dir in all *.in files
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export ESPRESSO_TMPDIR ESPRESSO_PSEUDO
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if test ! -d $ESPRESSO_TMPDIR
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then
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mkdir $ESPRESSO_TMPDIR
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fi
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# this is the current directory, where the test is executed
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TESTDIR=`pwd`
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# With no arguments, checks all *.in files
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# With an argument, checks files (ending with .in1, .in2, ecc...) matching the argument
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if test $# = 0
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then
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files=`/bin/ls *.in1`
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else
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files=`/bin/ls $*| grep "\.in[1-9]"`
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fi
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########################################################################
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# function to get pseudopotentials from the web if missing
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########################################################################
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get_pp () {
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ppfiles=`grep UPF $1 | awk '{print $3}'`
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for ppfile in $ppfiles
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do
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if ! test -f $ESPRESSO_PSEUDO/$ppfile ; then
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$ECHO "Downloading $ppfile to $ESPRESSO_PSEUDO...\c"
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$WGET $ESPRESSO_PSEUDO/$ppfile $NETWORK_PSEUDO/$ppfile 2> /dev/null
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if test $? != 0; then
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$ECHO "failed!"
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$ECHO "test $1 will not be executed"
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# status=1
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else
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$ECHO "success"
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# status=0
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fi
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fi
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done
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}
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########################################################################
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# function to test NEB calculations - usage: check_neb "file prefix"
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# obsolete - will be moved to NEB-specific tests
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########################################################################
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check_neb () {
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# get reference number of neb iterations
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n0=`grep 'neb: convergence' $1.ref | awk '{print $1}'`
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# get reference activation energy (truncated to 4 significant digits)
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e0=`grep 'activation energy' $1.ref | tail -1 | awk '{printf "%8.4f\n", $5}'`
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#
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n1=`grep 'neb: convergence' $1.out | awk '{print $1}'`
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e1=`grep 'activation energy' $1.out | tail -1 | awk '{printf "%8.4f\n", $5}'`
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if test "$e1" = "$e0"
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then
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if test "$n1" = "$n0"
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then
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$ECHO "passed"
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fi
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fi
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if test "$e1" != "$e0"
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then
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$ECHO "discrepancy in activation energy detected"
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$ECHO "Reference: $e0, You got: $e1"
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fi
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if test "$n1" != "$n0"
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then
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$ECHO "discrepancy in number of neb iterations detected"
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$ECHO "Reference: $n0, You got: $n1"
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fi
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}
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########################################################################
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# function to test scf calculations - usage: check_scf "file prefix"
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########################################################################
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check_cp () {
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fname=$1.ref$2
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# get reference total energy (cut to 6 significant digits)
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e0=`grep "total energy =" $fname | tail -1 | awk '{printf "%18.6f\n", $4}'`
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# get reference number for stress matrix
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s0=`grep -A 3 "Total stress" $fname | tail -3 | tr '\n' ' ' | awk '{ printf "%-18.8f", $1+$2+$3+$4+$5+$6+$7+$8+$9 }'`
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# get reference eigenvalues
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v0u=`grep -A 2 "Eigenvalues (eV).*spin.*1" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
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v0d=`grep -A 2 "Eigenvalues (eV).*spin.*2" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
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# get average temperature over the step of the current execution
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t0=`grep -A 6 "Averaged Physical Quantities" $fname | tail -1 | awk '{ print $4 }'`
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# note that only the final energy, pressure, number of iterations,
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# and only the initial force are tested - hopefully this should
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# cover the various MD and optimization cases as well as simple scf
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#
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fname=$1.out$2
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e1=`grep "total energy =" $fname | tail -1 | awk '{printf "%18.6f\n", $4}'`
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s1=`grep -A 3 "Total stress" $fname | tail -3 | tr '\n' ' ' | awk '{ printf "%-18.8f", $1+$2+$3+$4+$5+$6+$7+$8+$9 }'`
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v1u=`grep -A 2 "Eigenvalues (eV).*spin.*1" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
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v1d=`grep -A 2 "Eigenvalues (eV).*spin.*2" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
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t1=`grep -A 6 "Averaged Physical Quantities" $fname | tail -1 | awk '{ print $4 }'`
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#
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#echo $e1
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#echo $s1
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#echo $v1
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#echo $t1
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#
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if test "$e1" = "$e0"
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then
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if test "$s1" = "$s0"
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then
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if test "$v1u" = "$v0u"
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then
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if test "$v1u" = "$v0u"
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then
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if test "$t1" = "$t0"
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then
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$ECHO " $2 passed"
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fi
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fi
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fi
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fi
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fi
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if test "$e1" != "$e0"
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then
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$ECHO "discrepancy in total energy detected"
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$ECHO "Reference: $e0, You got: $e1"
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fi
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if test "$s1" != "$s0"
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then
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$ECHO "discrepancy in stress detected"
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$ECHO "Reference: $s0, You got: $s1"
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fi
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if test "$v1u" != "$v0u"
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then
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$ECHO "discrepancy in eigenvalues detected"
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$ECHO "Reference: $v0u, You got: $v1u"
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fi
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if test "$v1d" != "$v0d"
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then
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$ECHO "discrepancy in eigenvalues detected"
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$ECHO "Reference: $v0d, You got: $v1d"
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fi
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if test "$t1" != "$t0"
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then
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$ECHO "discrepancy in average temperature"
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$ECHO "Reference: $t0, You got: $t1"
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fi
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}
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########################################################################
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# function to get wall times - usage: get_times "file prefix"
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########################################################################
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get_times () {
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# convert from "1h23m45.6s" to seconds
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# the following line prevents cases such as "2m 7.5s"
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grep 'WALL$' $1.ref$2 | sed 's/m /m0/' > $1.tmp
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# in order to get cpu instead of wall time, replace $3 to $5
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tref=`awk '{ str = $5; h = m = s = 0;
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if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
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if (split(str, x, "m") == 2) { m = x[1]; str = x[2]; }
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if (split(str, x, "s") == 2) { s = x[1]; str = x[2]; }
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t += h * 3600 + m * 60 + s; }
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END { printf("%.2f\n", t); }' \
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$1.tmp`
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# as above for file *.out
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grep 'WALL$' $1.out$2 | sed 's/m /m0/' > $1.tmp
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tout=`awk '{ str = $5; h = m = s = 0;
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if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
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if (split(str, x, "m") == 2) { m = x[1]; str = x[2]; }
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if (split(str, x, "s") == 2) { s = x[1]; str = x[2]; }
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t += h * 3600 + m * 60 + s; }
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END { printf("%.2f\n", t); }' \
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$1.tmp`
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/bin/rm $1.tmp
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# accumulate data
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totref=`echo $totref $tref | awk '{print $1+$2}'`
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totout=`echo $totout $tout | awk '{print $1+$2}'`
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}
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for file in $files
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do
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name=`basename $file .in1`
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$ECHO "Checking $name...\c"
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###
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# run the code in the scratch directory
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#
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cd $ESPRESSO_TMPDIR
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#
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steps=""
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#
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for i in 1 2 3 4 5 6 7 8 9
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do
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if test -f $TESTDIR/$name.in$i ; then
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get_pp $TESTDIR/$name.in$i
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$ECHO ".$i.\c"
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steps=`echo $steps $i`
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$PARA_PREFIX $ESPRESSO_ROOT/bin/cp.x $PARA_POSTFIX \
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-i $TESTDIR/$name.in$i > $TESTDIR/$name.out$i
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if test $? != 0; then
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$ECHO "FAILED with error condition!"
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$ECHO "Input: $name.in$i, Output: $name.out$i, Reference: $name.ref$i"
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$ECHO "Aborting"
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exit 1
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fi
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fi
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done
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#
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cd $TESTDIR
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#
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echo
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#
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for i in $steps
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do
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if test -f $name.ref$i ; then
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# reference file exists
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if grep 'neb: convergence achieved' $name.ref$i > /dev/null; then
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#
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# Specific test for NEB
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#
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check_neb $name
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#
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else
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#
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# Test for scf/relax/md/vc-relax
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#
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check_cp $name $i
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#echo check
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#
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fi
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#
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# extract wall time statistics
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#
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get_times $name $i
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#
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else
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$ECHO "not checked, reference file not available "
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fi
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done
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#
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done
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$ECHO "Total wall time (s) spent in this run: " $totout
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$ECHO "Reference : " $totref
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@ -1,49 +0,0 @@
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&control
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title = ' Water Molecule ',
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calculation = 'cp',
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restart_mode = 'from_scratch',
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ndr = 51,
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ndw = 51,
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nstep = 100,
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iprint = 100,
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isave = 100,
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tstress = .TRUE.,
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tprnfor = .TRUE.,
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dt = 5.0d0,
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etot_conv_thr = 1.d-9,
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ekin_conv_thr = 1.d-4,
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prefix = 'h2o'
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verbosity = 'medium'
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/
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&system
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ibrav = 14,
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celldm(1) = 12.0,
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celldm(2) = 1.0,
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celldm(3) = 1.0,
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celldm(4) = 0.0,
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celldm(5) = 0.0,
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celldm(6) = 0.0,
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nat = 3,
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ntyp = 2,
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nbnd = 4,
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ecutwfc = 80.0,
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/
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&electrons
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emass = 400.d0,
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emass_cutoff = 2.5d0,
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orthogonalization = 'ortho',
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electron_dynamics = 'damp',
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electron_damping = 0.2
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/
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&ions
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ion_dynamics = 'none',
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ion_radius(1) = 0.8d0,
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ion_radius(2) = 0.8d0,
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/
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ATOMIC_SPECIES
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O 16.0d0 O.blyp-mt.UPF
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H 1.00d0 H.blyp-vbc.UPF
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ATOMIC_POSITIONS (bohr)
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O 0.0099 0.0099 0.0000 0 0 0
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H 1.8325 -0.2243 -0.0001 1 1 1
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H -0.2243 1.8325 0.0002 1 1 1
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@ -1,49 +0,0 @@
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&control
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title = ' Water Molecule ',
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calculation = 'cp',
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restart_mode = 'restart',
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ndr = 51,
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ndw = 51,
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nstep = 50,
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iprint = 10,
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isave = 50,
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tstress = .TRUE.,
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tprnfor = .TRUE.,
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dt = 5.0d0,
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prefix = 'h2o'
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verbosity='medium',
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/
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&system
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ibrav = 14,
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celldm(1) = 12.0,
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celldm(2) = 1.0,
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celldm(3) = 1.0,
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celldm(4) = 0.0,
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celldm(5) = 0.0,
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celldm(6) = 0.0,
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nat = 3,
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ntyp = 2,
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nbnd = 4,
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ecutwfc = 80.0,
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/
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&electrons
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emass = 400.d0,
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emass_cutoff = 2.5d0,
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orthogonalization = 'ortho',
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electron_dynamics = 'damp',
|
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electron_damping = 0.2,
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/
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&ions
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ion_dynamics = 'none',
|
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tranp(2) = .true.
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amprp(2) = 0.2
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ion_radius(1) = 0.8d0,
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ion_radius(2) = 0.8d0,
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/
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ATOMIC_SPECIES
|
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O 16.0d0 O.blyp-mt.UPF
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H 1.00d0 H.blyp-vbc.UPF
|
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ATOMIC_POSITIONS (bohr)
|
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O 0.0099 0.0099 0.0000 0 0 0
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H 1.8325 -0.2243 -0.0001 1 1 1
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H -0.2243 1.8325 0.0002 1 1 1
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|
|
@ -1,47 +0,0 @@
|
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&control
|
||||
title = ' Water Molecule ',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'restart',
|
||||
ndr = 51,
|
||||
ndw = 51,
|
||||
nstep = 200,
|
||||
iprint = 100,
|
||||
isave = 100,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 5.0d0,
|
||||
prefix = 'h2o'
|
||||
verbosity='medium',
|
||||
/
|
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&system
|
||||
ibrav = 14,
|
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celldm(1) = 12.0,
|
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celldm(2) = 1.0,
|
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celldm(3) = 1.0,
|
||||
celldm(4) = 0.0,
|
||||
celldm(5) = 0.0,
|
||||
celldm(6) = 0.0,
|
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nat = 3,
|
||||
ntyp = 2,
|
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nbnd = 4,
|
||||
ecutwfc = 80.0,
|
||||
/
|
||||
&electrons
|
||||
emass = 400.d0,
|
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emass_cutoff = 2.5d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'verlet',
|
||||
/
|
||||
&ions
|
||||
ion_dynamics = 'verlet',
|
||||
ion_radius(1) = 0.8d0,
|
||||
ion_radius(2) = 0.8d0,
|
||||
ion_velocities = 'zero',
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.blyp-mt.UPF
|
||||
H 1.00d0 H.blyp-vbc.UPF
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.0099 0.0099 0.0000 0 0 0
|
||||
H 1.8325 -0.2243 -0.0001 1 1 1
|
||||
H -0.2243 1.8325 0.0002 1 1 1
|
||||
|
|
@ -1,46 +0,0 @@
|
|||
&control
|
||||
title = ' Water Molecule ',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'restart',
|
||||
ndr = 51,
|
||||
ndw = 51,
|
||||
nstep = 200,
|
||||
iprint = 100,
|
||||
isave = 100,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 5.0d0,
|
||||
prefix = 'h2o'
|
||||
verbosity='medium',
|
||||
/
|
||||
&system
|
||||
ibrav = 14,
|
||||
celldm(1) = 12.0,
|
||||
celldm(2) = 1.0,
|
||||
celldm(3) = 1.0,
|
||||
celldm(4) = 0.0,
|
||||
celldm(5) = 0.0,
|
||||
celldm(6) = 0.0,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
nbnd = 4,
|
||||
ecutwfc = 80.0,
|
||||
/
|
||||
&electrons
|
||||
emass = 400.d0,
|
||||
emass_cutoff = 2.5d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'verlet',
|
||||
/
|
||||
&ions
|
||||
ion_dynamics = 'verlet',
|
||||
ion_radius(1) = 0.8d0,
|
||||
ion_radius(2) = 0.8d0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.blyp-mt.UPF
|
||||
H 1.00d0 H.blyp-vbc.UPF
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.0099 0.0099 0.0000 0 0 0
|
||||
H 1.8325 -0.2243 -0.0001 1 1 1
|
||||
H -0.2243 1.8325 0.0002 1 1 1
|
||||
|
|
@ -1,444 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:22:45
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/h2o-mt-blyp.in1
|
||||
|
||||
Job Title: Water Molecule
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.blyp-mt.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
Reading pseudopotential for specie # 2 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/H.blyp-vbc.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = -1 from_scratch
|
||||
Number of MD Steps = 100
|
||||
Print out every 100 MD Steps
|
||||
Reads from unit = 51
|
||||
Writes to unit = 51
|
||||
MD Simulation time step = 5.00
|
||||
Electronic fictitious mass (emass) = 400.00
|
||||
emass cut-off = 2.50
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 2493.41 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
|
||||
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
|
||||
NOTA BENE: refg, mmx = 0.050000 7680
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
|
||||
verlet algorithm for electron dynamics
|
||||
with friction frice = 0.2000 , grease = 1.0000
|
||||
Electron dynamics : the temperature is not controlled
|
||||
initial random displacement of el. coordinates with amplitude= 0.020000
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Number of Electron = 8, of States = 4
|
||||
Occupation numbers :
|
||||
2.00 2.00 2.00 2.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: LEE, YANG, AND PARR
|
||||
Using Generalized Gradient Corrections with
|
||||
Exchange functional: BECKE
|
||||
Correlation functional: PERDEW AND WANG
|
||||
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are not allowed to move
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
|
||||
0.009900 0.009900 0.000000
|
||||
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
|
||||
1.832500 -0.224300 -0.000100
|
||||
-0.224300 1.832500 0.000200
|
||||
Ionic position read from input file
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 3673 3673 917 167037 167037 20815
|
||||
Tot 1837 1837 459
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
72 72 72 72 72 72 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
|
||||
Local number of cell to store the grid ( nrxx ) = 373248
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 72
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
72 72 72 72 72 72 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
|
||||
Local number of cell to store the grid ( nrxx ) = 373248
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 72
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
83519 83519 83519 83519.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
83519 83519 83519 83519.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
10408 10408 10408 10408.00
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
|
||||
dion
|
||||
0.2253
|
||||
|
||||
Specie: 2
|
||||
|
||||
dion
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
|
||||
Wave Initialization: random initial wave-functions
|
||||
Occupation number from init
|
||||
nbnd = 4
|
||||
2.00 2.00 2.00 2.00
|
||||
|
||||
formf: eself= 18.94976
|
||||
formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
|
||||
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
|
||||
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
|
||||
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
|
||||
Delta V(G=0): 0.009308Ry, 0.253295eV
|
||||
|
||||
from rhoofr: total integrated electronic density
|
||||
in g-space = 8.000000 in r-space = 8.000000
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
1 1.45743 0.0 0.0 16.61845 16.61845 16.61845 18.07588 0.0000 0.0000 0.0000 0.0000
|
||||
2 3.37031 0.0 0.0 12.61697 12.61697 12.61697 15.98727 0.0000 0.0000 0.0000 0.0000
|
||||
3 4.81260 0.0 0.0 7.78398 7.78398 7.78398 12.59658 0.0000 0.0000 0.0000 0.0000
|
||||
4 5.48116 0.0 0.0 2.96217 2.96217 2.96217 8.44333 0.0000 0.0000 0.0000 0.0000
|
||||
5 5.49239 0.0 0.0 -1.45144 -1.45144 -1.45144 4.04095 0.0000 0.0000 0.0000 0.0000
|
||||
6 4.83753 0.0 0.0 -4.98322 -4.98322 -4.98322 -0.14570 0.0000 0.0000 0.0000 0.0000
|
||||
7 3.53392 0.0 0.0 -6.98224 -6.98224 -6.98224 -3.44832 0.0000 0.0000 0.0000 0.0000
|
||||
8 2.15219 0.0 0.0 -7.72794 -7.72794 -7.72794 -5.57576 0.0000 0.0000 0.0000 0.0000
|
||||
9 1.32264 0.0 0.0 -8.20443 -8.20443 -8.20443 -6.88179 0.0000 0.0000 0.0000 0.0000
|
||||
10 1.04393 0.0 0.0 -8.86827 -8.86827 -8.86827 -7.82433 0.0000 0.0000 0.0000 0.0000
|
||||
11 0.97593 0.0 0.0 -9.62712 -9.62712 -9.62712 -8.65119 0.0000 0.0000 0.0000 0.0000
|
||||
12 0.89782 0.0 0.0 -10.30456 -10.30456 -10.30456 -9.40674 0.0000 0.0000 0.0000 0.0000
|
||||
13 0.78413 0.0 0.0 -10.85644 -10.85644 -10.85644 -10.07232 0.0000 0.0000 0.0000 0.0000
|
||||
14 0.68263 0.0 0.0 -11.33250 -11.33250 -11.33250 -10.64987 0.0000 0.0000 0.0000 0.0000
|
||||
15 0.61986 0.0 0.0 -11.78505 -11.78505 -11.78505 -11.16519 0.0000 0.0000 0.0000 0.0000
|
||||
16 0.59021 0.0 0.0 -12.23682 -12.23682 -12.23682 -11.64660 0.0000 0.0000 0.0000 0.0000
|
||||
17 0.57793 0.0 0.0 -12.69056 -12.69056 -12.69056 -12.11263 0.0000 0.0000 0.0000 0.0000
|
||||
18 0.57140 0.0 0.0 -13.14295 -13.14295 -13.14295 -12.57155 0.0000 0.0000 0.0000 0.0000
|
||||
19 0.56508 0.0 0.0 -13.59059 -13.59059 -13.59059 -13.02551 0.0000 0.0000 0.0000 0.0000
|
||||
20 0.55658 0.0 0.0 -14.03047 -14.03047 -14.03047 -13.47389 0.0000 0.0000 0.0000 0.0000
|
||||
21 0.54381 0.0 0.0 -14.45812 -14.45812 -14.45812 -13.91431 0.0000 0.0000 0.0000 0.0000
|
||||
22 0.52411 0.0 0.0 -14.86634 -14.86634 -14.86634 -14.34223 0.0000 0.0000 0.0000 0.0000
|
||||
23 0.49509 0.0 0.0 -15.24590 -15.24590 -15.24590 -14.75082 0.0000 0.0000 0.0000 0.0000
|
||||
24 0.45610 0.0 0.0 -15.58802 -15.58802 -15.58802 -15.13193 0.0000 0.0000 0.0000 0.0000
|
||||
25 0.40886 0.0 0.0 -15.88687 -15.88687 -15.88687 -15.47801 0.0000 0.0000 0.0000 0.0000
|
||||
26 0.35685 0.0 0.0 -16.14069 -16.14069 -16.14069 -15.78384 0.0000 0.0000 0.0000 0.0000
|
||||
27 0.30407 0.0 0.0 -16.35141 -16.35141 -16.35141 -16.04734 0.0000 0.0000 0.0000 0.0000
|
||||
28 0.25391 0.0 0.0 -16.52336 -16.52336 -16.52336 -16.26945 0.0000 0.0000 0.0000 0.0000
|
||||
29 0.20861 0.0 0.0 -16.66194 -16.66194 -16.66194 -16.45333 0.0000 0.0000 0.0000 0.0000
|
||||
30 0.16924 0.0 0.0 -16.77266 -16.77266 -16.77266 -16.60342 0.0000 0.0000 0.0000 0.0000
|
||||
31 0.13600 0.0 0.0 -16.86059 -16.86059 -16.86059 -16.72459 0.0000 0.0000 0.0000 0.0000
|
||||
32 0.10849 0.0 0.0 -16.93010 -16.93010 -16.93010 -16.82161 0.0000 0.0000 0.0000 0.0000
|
||||
33 0.08605 0.0 0.0 -16.98483 -16.98483 -16.98483 -16.89878 0.0000 0.0000 0.0000 0.0000
|
||||
34 0.06790 0.0 0.0 -17.02773 -17.02773 -17.02773 -16.95984 0.0000 0.0000 0.0000 0.0000
|
||||
35 0.05332 0.0 0.0 -17.06121 -17.06121 -17.06121 -17.00789 0.0000 0.0000 0.0000 0.0000
|
||||
36 0.04166 0.0 0.0 -17.08720 -17.08720 -17.08720 -17.04554 0.0000 0.0000 0.0000 0.0000
|
||||
37 0.03241 0.0 0.0 -17.10729 -17.10729 -17.10729 -17.07488 0.0000 0.0000 0.0000 0.0000
|
||||
38 0.02512 0.0 0.0 -17.12277 -17.12277 -17.12277 -17.09766 0.0000 0.0000 0.0000 0.0000
|
||||
39 0.01941 0.0 0.0 -17.13469 -17.13469 -17.13469 -17.11528 0.0000 0.0000 0.0000 0.0000
|
||||
40 0.01497 0.0 0.0 -17.14387 -17.14387 -17.14387 -17.12889 0.0000 0.0000 0.0000 0.0000
|
||||
41 0.01155 0.0 0.0 -17.15093 -17.15093 -17.15093 -17.13938 0.0000 0.0000 0.0000 0.0000
|
||||
42 0.00892 0.0 0.0 -17.15639 -17.15639 -17.15639 -17.14747 0.0000 0.0000 0.0000 0.0000
|
||||
43 0.00690 0.0 0.0 -17.16063 -17.16063 -17.16063 -17.15372 0.0000 0.0000 0.0000 0.0000
|
||||
44 0.00537 0.0 0.0 -17.16394 -17.16394 -17.16394 -17.15857 0.0000 0.0000 0.0000 0.0000
|
||||
45 0.00419 0.0 0.0 -17.16655 -17.16655 -17.16655 -17.16236 0.0000 0.0000 0.0000 0.0000
|
||||
46 0.00330 0.0 0.0 -17.16862 -17.16862 -17.16862 -17.16532 0.0000 0.0000 0.0000 0.0000
|
||||
47 0.00261 0.0 0.0 -17.17028 -17.17028 -17.17028 -17.16767 0.0000 0.0000 0.0000 0.0000
|
||||
48 0.00209 0.0 0.0 -17.17162 -17.17162 -17.17162 -17.16953 0.0000 0.0000 0.0000 0.0000
|
||||
49 0.00169 0.0 0.0 -17.17271 -17.17271 -17.17271 -17.17103 0.0000 0.0000 0.0000 0.0000
|
||||
50 0.00137 0.0 0.0 -17.17361 -17.17361 -17.17361 -17.17224 0.0000 0.0000 0.0000 0.0000
|
||||
51 0.00113 0.0 0.0 -17.17436 -17.17436 -17.17436 -17.17323 0.0000 0.0000 0.0000 0.0000
|
||||
52 0.00093 0.0 0.0 -17.17498 -17.17498 -17.17498 -17.17405 0.0000 0.0000 0.0000 0.0000
|
||||
53 0.00078 0.0 0.0 -17.17550 -17.17550 -17.17550 -17.17472 0.0000 0.0000 0.0000 0.0000
|
||||
54 0.00065 0.0 0.0 -17.17594 -17.17594 -17.17594 -17.17529 0.0000 0.0000 0.0000 0.0000
|
||||
55 0.00054 0.0 0.0 -17.17631 -17.17631 -17.17631 -17.17576 0.0000 0.0000 0.0000 0.0000
|
||||
56 0.00046 0.0 0.0 -17.17662 -17.17662 -17.17662 -17.17616 0.0000 0.0000 0.0000 0.0000
|
||||
57 0.00039 0.0 0.0 -17.17688 -17.17688 -17.17688 -17.17650 0.0000 0.0000 0.0000 0.0000
|
||||
58 0.00033 0.0 0.0 -17.17711 -17.17711 -17.17711 -17.17678 0.0000 0.0000 0.0000 0.0000
|
||||
59 0.00028 0.0 0.0 -17.17730 -17.17730 -17.17730 -17.17702 0.0000 0.0000 0.0000 0.0000
|
||||
60 0.00024 0.0 0.0 -17.17746 -17.17746 -17.17746 -17.17723 0.0000 0.0000 0.0000 0.0000
|
||||
61 0.00020 0.0 0.0 -17.17760 -17.17760 -17.17760 -17.17740 0.0000 0.0000 0.0000 0.0000
|
||||
62 0.00017 0.0 0.0 -17.17772 -17.17772 -17.17772 -17.17755 0.0000 0.0000 0.0000 0.0000
|
||||
63 0.00015 0.0 0.0 -17.17782 -17.17782 -17.17782 -17.17767 0.0000 0.0000 0.0000 0.0000
|
||||
64 0.00012 0.0 0.0 -17.17791 -17.17791 -17.17791 -17.17778 0.0000 0.0000 0.0000 0.0000
|
||||
65 0.00011 0.0 0.0 -17.17798 -17.17798 -17.17798 -17.17787 0.0000 0.0000 0.0000 0.0000
|
||||
66 0.00009 0.0 0.0 -17.17804 -17.17804 -17.17804 -17.17795 0.0000 0.0000 0.0000 0.0000
|
||||
67 0.00008 0.0 0.0 -17.17810 -17.17810 -17.17810 -17.17802 0.0000 0.0000 0.0000 0.0000
|
||||
68 0.00007 0.0 0.0 -17.17814 -17.17814 -17.17814 -17.17808 0.0000 0.0000 0.0000 0.0000
|
||||
69 0.00006 0.0 0.0 -17.17818 -17.17818 -17.17818 -17.17813 0.0000 0.0000 0.0000 0.0000
|
||||
70 0.00005 0.0 0.0 -17.17822 -17.17822 -17.17822 -17.17817 0.0000 0.0000 0.0000 0.0000
|
||||
71 0.00004 0.0 0.0 -17.17824 -17.17824 -17.17824 -17.17820 0.0000 0.0000 0.0000 0.0000
|
||||
72 0.00004 0.0 0.0 -17.17827 -17.17827 -17.17827 -17.17823 0.0000 0.0000 0.0000 0.0000
|
||||
73 0.00003 0.0 0.0 -17.17829 -17.17829 -17.17829 -17.17826 0.0000 0.0000 0.0000 0.0000
|
||||
74 0.00003 0.0 0.0 -17.17831 -17.17831 -17.17831 -17.17828 0.0000 0.0000 0.0000 0.0000
|
||||
75 0.00002 0.0 0.0 -17.17832 -17.17832 -17.17832 -17.17830 0.0000 0.0000 0.0000 0.0000
|
||||
76 0.00002 0.0 0.0 -17.17834 -17.17834 -17.17834 -17.17832 0.0000 0.0000 0.0000 0.0000
|
||||
77 0.00002 0.0 0.0 -17.17835 -17.17835 -17.17835 -17.17833 0.0000 0.0000 0.0000 0.0000
|
||||
78 0.00001 0.0 0.0 -17.17836 -17.17836 -17.17836 -17.17834 0.0000 0.0000 0.0000 0.0000
|
||||
79 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
|
||||
80 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
|
||||
81 0.00001 0.0 0.0 -17.17838 -17.17838 -17.17838 -17.17837 0.0000 0.0000 0.0000 0.0000
|
||||
82 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
|
||||
83 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
|
||||
84 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17839 0.0000 0.0000 0.0000 0.0000
|
||||
85 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17839 0.0000 0.0000 0.0000 0.0000
|
||||
86 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
|
||||
87 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
|
||||
88 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17840 0.0000 0.0000 0.0000 0.0000
|
||||
89 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
|
||||
90 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
|
||||
91 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
|
||||
92 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
|
||||
93 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
|
||||
94 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
|
||||
95 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
|
||||
96 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
|
||||
97 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
|
||||
98 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
|
||||
99 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 100
|
||||
|
||||
|
||||
total energy = -17.17842 Hartree a.u.
|
||||
kinetic energy = 12.58528 Hartree a.u.
|
||||
electrostatic energy = -18.19051 Hartree a.u.
|
||||
esr = 0.14128 Hartree a.u.
|
||||
eself = 18.94976 Hartree a.u.
|
||||
pseudopotential energy = -9.32929 Hartree a.u.
|
||||
n-l pseudopotential energy = 1.95843 Hartree a.u.
|
||||
exchange-correlation energy = -4.20234 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-24.73 -12.71 -8.94 -6.91
|
||||
|
||||
Allocated memory (kb) = 84504
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.1167
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000000
|
||||
|
||||
Total stress (GPa)
|
||||
-0.21050589 0.02998249 -0.00360890
|
||||
0.02998249 -0.21060143 -0.00234024
|
||||
-0.00360890 -0.00234024 -0.08844614
|
||||
ATOMIC_POSITIONS
|
||||
O 0.990000E-02 0.990000E-02 0.000000E+00
|
||||
H 0.183250E+01 -0.224300E+00 -0.100000E-03
|
||||
H -0.224300E+00 0.183250E+01 0.200000E-03
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
H 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
H 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.235873E-02 0.235085E-02 0.270774E-03
|
||||
H -0.242591E-02 0.605181E-03 0.162770E-03
|
||||
H 0.607669E-03 -0.241643E-02 0.100089E-03
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0000
|
||||
2 0.00 0.0000
|
||||
100 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//h2o_51.save
|
||||
restart file written in 0.093 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.44687 0.44687 (AU)
|
||||
ekin : 11.30009 11.30009 (AU)
|
||||
epot : -28.24112 -28.24112 (AU)
|
||||
total energy : -14.77337 -14.77337 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -14.77337 -14.77337 (AU)
|
||||
econs : -14.77337 -14.77337 (AU)
|
||||
pressure : 7.21895 7.21895 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
initialize : 3.27s CPU 0.34s WALL ( 1 calls)
|
||||
main_loop : 223.29s CPU 20.06s WALL ( 100 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 220.01s CPU 19.77s WALL ( 100 calls)
|
||||
ortho : 0.75s CPU 0.07s WALL ( 101 calls)
|
||||
updatc : 0.16s CPU 0.01s WALL ( 101 calls)
|
||||
strucf : 0.01s CPU 0.00s WALL ( 1 calls)
|
||||
calbec : 0.23s CPU 0.01s WALL ( 102 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 39.51s CPU 3.43s WALL ( 101 calls)
|
||||
vofrho : 163.11s CPU 14.85s WALL ( 101 calls)
|
||||
dforce : 17.57s CPU 1.52s WALL ( 202 calls)
|
||||
calphi : 0.29s CPU 0.02s WALL ( 101 calls)
|
||||
nlfl : 0.01s CPU 0.00s WALL ( 101 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.09s CPU 0.01s WALL ( 101 calls)
|
||||
rsg : 0.12s CPU 0.02s WALL ( 101 calls)
|
||||
rhoset : 0.24s CPU 0.02s WALL ( 101 calls)
|
||||
sigset : 0.08s CPU 0.01s WALL ( 101 calls)
|
||||
tauset : 0.21s CPU 0.01s WALL ( 101 calls)
|
||||
|
||||
Small boxes:
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.04s CPU 0.01s WALL ( 101 calls)
|
||||
nlfq : 0.62s CPU 0.05s WALL ( 101 calls)
|
||||
nlsm1 : 0.23s CPU 0.01s WALL ( 102 calls)
|
||||
nlsm2 : 0.57s CPU 0.05s WALL ( 101 calls)
|
||||
fft : 54.98s CPU 4.77s WALL ( 808 calls)
|
||||
ffts : 13.93s CPU 1.20s WALL ( 202 calls)
|
||||
fftw : 17.59s CPU 1.50s WALL ( 606 calls)
|
||||
fft_scatter : 30.41s CPU 2.65s WALL ( 1616 calls)
|
||||
betagx : 0.18s CPU 0.02s WALL ( 1 calls)
|
||||
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
gram : 0.02s CPU 0.00s WALL ( 1 calls)
|
||||
nlinit : 0.33s CPU 0.03s WALL ( 1 calls)
|
||||
init_dim : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
newnlinit : 0.03s CPU 0.00s WALL ( 1 calls)
|
||||
from_scratch : 2.88s CPU 0.26s WALL ( 1 calls)
|
||||
ortho_iter : 0.09s CPU 0.01s WALL ( 101 calls)
|
||||
|
||||
|
||||
CP : 3m47.16s CPU 0m20.51s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:23: 6 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,392 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:23: 6
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/h2o-mt-blyp.in2
|
||||
|
||||
Job Title: Water Molecule
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.blyp-mt.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
Reading pseudopotential for specie # 2 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/H.blyp-vbc.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = 1 restart
|
||||
Number of MD Steps = 50
|
||||
Print out every 10 MD Steps
|
||||
Reads from unit = 51
|
||||
Writes to unit = 51
|
||||
MD Simulation time step = 5.00
|
||||
Electronic fictitious mass (emass) = 400.00
|
||||
emass cut-off = 2.50
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 2493.41 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
|
||||
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
|
||||
NOTA BENE: refg, mmx = 0.050000 7680
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
|
||||
verlet algorithm for electron dynamics
|
||||
with friction frice = 0.2000 , grease = 1.0000
|
||||
Electron dynamics : the temperature is not controlled
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Number of Electron = 8, of States = 4
|
||||
Occupation numbers :
|
||||
2.00 2.00 2.00 2.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: LEE, YANG, AND PARR
|
||||
Using Generalized Gradient Corrections with
|
||||
Exchange functional: BECKE
|
||||
Correlation functional: PERDEW AND WANG
|
||||
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are not allowed to move
|
||||
Initial random displacement of ionic coordinates
|
||||
specie amplitude
|
||||
2 0.200000
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
|
||||
0.009900 0.009900 0.000000
|
||||
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
|
||||
1.832500 -0.224300 -0.000100
|
||||
-0.224300 1.832500 0.000200
|
||||
Ionic position will be re-read from restart file
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Cell parameters will be re-read from restart file
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 3673 3673 917 167037 167037 20815
|
||||
Tot 1837 1837 459
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
72 72 72 72 72 72 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
|
||||
Local number of cell to store the grid ( nrxx ) = 373248
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 72
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
72 72 72 72 72 72 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
|
||||
Local number of cell to store the grid ( nrxx ) = 373248
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 72
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
83519 83519 83519 83519.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
83519 83519 83519 83519.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
10408 10408 10408 10408.00
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 14 cell parameters
|
||||
|
||||
12.00000 0.00000 0.00000
|
||||
0.00000 12.00000 0.00000
|
||||
0.00000 0.00000 12.00000
|
||||
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
|
||||
dion
|
||||
0.2253
|
||||
|
||||
Specie: 2
|
||||
|
||||
dion
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
reading restart file: /plx/userinternal/acv0/espresso/CPV/tmp//h2o_51.save
|
||||
restart file read in 0.020 sec.
|
||||
|
||||
|
||||
|
||||
Randomization of SCALED ionic coordinates
|
||||
Species 2 atoms = 2
|
||||
Old Positions New Positions
|
||||
0.152708 -0.018692 -0.000008 0.145814 -0.026230 0.008111
|
||||
-0.018692 0.152708 0.000017 -0.015180 0.151227 -0.004431
|
||||
|
||||
formf: eself= 18.94976
|
||||
formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
|
||||
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
|
||||
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
|
||||
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
|
||||
Delta V(G=0): 0.009308Ry, 0.253295eV
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
101 0.00069 0.0 0.0 -17.16163 -17.16163 -17.16163 -17.16093 0.0000 0.0000 0.0000 0.0000
|
||||
102 0.00237 0.0 0.0 -17.16476 -17.16476 -17.16476 -17.16240 0.0000 0.0000 0.0000 0.0000
|
||||
103 0.00381 0.0 0.0 -17.16892 -17.16892 -17.16892 -17.16511 0.0000 0.0000 0.0000 0.0000
|
||||
104 0.00413 0.0 0.0 -17.17256 -17.17256 -17.17256 -17.16842 0.0000 0.0000 0.0000 0.0000
|
||||
105 0.00352 0.0 0.0 -17.17504 -17.17504 -17.17504 -17.17151 0.0000 0.0000 0.0000 0.0000
|
||||
106 0.00250 0.0 0.0 -17.17639 -17.17639 -17.17639 -17.17389 0.0000 0.0000 0.0000 0.0000
|
||||
107 0.00151 0.0 0.0 -17.17695 -17.17695 -17.17695 -17.17543 0.0000 0.0000 0.0000 0.0000
|
||||
108 0.00079 0.0 0.0 -17.17709 -17.17709 -17.17709 -17.17631 0.0000 0.0000 0.0000 0.0000
|
||||
109 0.00036 0.0 0.0 -17.17709 -17.17709 -17.17709 -17.17673 0.0000 0.0000 0.0000 0.0000
|
||||
110 0.00016 0.0 0.0 -17.17708 -17.17708 -17.17708 -17.17693 0.0000 0.0000 0.0000 0.0000
|
||||
111 0.00009 0.0 0.0 -17.17711 -17.17711 -17.17711 -17.17702 0.0000 0.0000 0.0000 0.0000
|
||||
112 0.00007 0.0 0.0 -17.17716 -17.17716 -17.17716 -17.17708 0.0000 0.0000 0.0000 0.0000
|
||||
113 0.00008 0.0 0.0 -17.17722 -17.17722 -17.17722 -17.17715 0.0000 0.0000 0.0000 0.0000
|
||||
114 0.00007 0.0 0.0 -17.17728 -17.17728 -17.17728 -17.17721 0.0000 0.0000 0.0000 0.0000
|
||||
115 0.00006 0.0 0.0 -17.17732 -17.17732 -17.17732 -17.17726 0.0000 0.0000 0.0000 0.0000
|
||||
116 0.00005 0.0 0.0 -17.17735 -17.17735 -17.17735 -17.17730 0.0000 0.0000 0.0000 0.0000
|
||||
117 0.00003 0.0 0.0 -17.17736 -17.17736 -17.17736 -17.17733 0.0000 0.0000 0.0000 0.0000
|
||||
118 0.00002 0.0 0.0 -17.17737 -17.17737 -17.17737 -17.17735 0.0000 0.0000 0.0000 0.0000
|
||||
119 0.00001 0.0 0.0 -17.17738 -17.17738 -17.17738 -17.17736 0.0000 0.0000 0.0000 0.0000
|
||||
120 0.00001 0.0 0.0 -17.17738 -17.17738 -17.17738 -17.17737 0.0000 0.0000 0.0000 0.0000
|
||||
121 0.00000 0.0 0.0 -17.17738 -17.17738 -17.17738 -17.17738 0.0000 0.0000 0.0000 0.0000
|
||||
122 0.00000 0.0 0.0 -17.17738 -17.17738 -17.17738 -17.17738 0.0000 0.0000 0.0000 0.0000
|
||||
123 0.00000 0.0 0.0 -17.17738 -17.17738 -17.17738 -17.17738 0.0000 0.0000 0.0000 0.0000
|
||||
124 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17738 0.0000 0.0000 0.0000 0.0000
|
||||
125 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
126 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
127 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
128 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
129 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
||||
MAIN: 0.782398D-06 0.1D-05 0.473523D-06 0.1D-03 0.000000D+00 0.1D+11
|
||||
MAIN: convergence achieved for system relaxation
|
||||
|
||||
* Physical Quantities at step: 130
|
||||
|
||||
|
||||
total energy = -17.17739 Hartree a.u.
|
||||
kinetic energy = 12.68386 Hartree a.u.
|
||||
electrostatic energy = -18.17160 Hartree a.u.
|
||||
esr = 0.16727 Hartree a.u.
|
||||
eself = 18.94976 Hartree a.u.
|
||||
pseudopotential energy = -9.41189 Hartree a.u.
|
||||
n-l pseudopotential energy = 1.94615 Hartree a.u.
|
||||
exchange-correlation energy = -4.22392 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-24.96 -13.03 -8.87 -6.95
|
||||
|
||||
Allocated memory (kb) = 87464
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.1167
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000047
|
||||
|
||||
Total stress (GPa)
|
||||
0.78607755 -0.13971237 0.05311147
|
||||
-0.13971237 0.10488284 -0.01446226
|
||||
0.05311147 -0.01446226 -0.08188289
|
||||
ATOMIC_POSITIONS
|
||||
O 0.990000E-02 0.990000E-02 0.000000E+00
|
||||
H 0.174976E+01 -0.314765E+00 0.973267E-01
|
||||
H -0.182164E+00 0.181472E+01 -0.531703E-01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
H 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
H 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O -0.319249E-01 -0.264361E-02 -0.154936E-02
|
||||
H 0.315975E-01 -0.393431E-02 0.168444E-02
|
||||
H 0.109990E-02 0.710114E-02 -0.595836E-04
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0000
|
||||
2 0.00 0.0139
|
||||
130 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
||||
MAIN: 0.596453D-06 0.1D-05 0.367300D-06 0.1D-03 0.000000D+00 0.1D+11
|
||||
MAIN: convergence achieved for system relaxation
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//h2o_51.save
|
||||
restart file written in 0.060 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.34390 0.00068 (AU)
|
||||
ekin : 11.61642 12.67083 (AU)
|
||||
epot : -29.06186 -31.79768 (AU)
|
||||
total energy : -15.32778 -17.17581 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -15.32778 -17.17581 (AU)
|
||||
econs : -15.32778 -17.17581 (AU)
|
||||
pressure : 5.61068 0.24979 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
initialize : 1.12s CPU 0.15s WALL ( 1 calls)
|
||||
main_loop : 70.49s CPU 6.33s WALL ( 30 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 69.22s CPU 6.22s WALL ( 30 calls)
|
||||
ortho : 0.28s CPU 0.02s WALL ( 30 calls)
|
||||
updatc : 0.02s CPU 0.00s WALL ( 30 calls)
|
||||
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
calbec : 0.05s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 12.60s CPU 1.10s WALL ( 30 calls)
|
||||
vofrho : 50.40s CPU 4.58s WALL ( 30 calls)
|
||||
dforce : 5.44s CPU 0.48s WALL ( 60 calls)
|
||||
calphi : 0.07s CPU 0.01s WALL ( 30 calls)
|
||||
nlfl : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.01s CPU 0.00s WALL ( 30 calls)
|
||||
rsg : 0.08s CPU 0.01s WALL ( 30 calls)
|
||||
rhoset : 0.11s CPU 0.01s WALL ( 30 calls)
|
||||
sigset : 0.05s CPU 0.00s WALL ( 30 calls)
|
||||
tauset : 0.03s CPU 0.00s WALL ( 30 calls)
|
||||
|
||||
Small boxes:
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.01s CPU 0.00s WALL ( 31 calls)
|
||||
nlfq : 0.16s CPU 0.02s WALL ( 30 calls)
|
||||
nlsm1 : 0.05s CPU 0.00s WALL ( 31 calls)
|
||||
nlsm2 : 0.15s CPU 0.02s WALL ( 30 calls)
|
||||
fft : 17.50s CPU 1.52s WALL ( 240 calls)
|
||||
ffts : 4.36s CPU 0.38s WALL ( 60 calls)
|
||||
fftw : 6.10s CPU 0.51s WALL ( 180 calls)
|
||||
fft_scatter : 9.70s CPU 0.84s WALL ( 480 calls)
|
||||
betagx : 0.29s CPU 0.03s WALL ( 1 calls)
|
||||
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
nlinit : 0.43s CPU 0.04s WALL ( 1 calls)
|
||||
init_dim : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
newnlinit : 0.02s CPU 0.00s WALL ( 1 calls)
|
||||
from_restart : 0.38s CPU 0.03s WALL ( 1 calls)
|
||||
ortho_iter : 0.01s CPU 0.00s WALL ( 30 calls)
|
||||
|
||||
|
||||
CP : 1m12.09s CPU 0m 6.55s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:23:13 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,563 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:23:13
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/h2o-mt-blyp.in3
|
||||
|
||||
Job Title: Water Molecule
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.blyp-mt.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
Reading pseudopotential for specie # 2 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/H.blyp-vbc.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = 1 restart
|
||||
Number of MD Steps = 200
|
||||
Print out every 100 MD Steps
|
||||
Reads from unit = 51
|
||||
Writes to unit = 51
|
||||
MD Simulation time step = 5.00
|
||||
Electronic fictitious mass (emass) = 400.00
|
||||
emass cut-off = 2.50
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 2493.41 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
|
||||
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
|
||||
NOTA BENE: refg, mmx = 0.050000 7680
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
|
||||
Electron dynamics with newton equations
|
||||
Electron dynamics : the temperature is not controlled
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Number of Electron = 8, of States = 4
|
||||
Occupation numbers :
|
||||
2.00 2.00 2.00 2.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: LEE, YANG, AND PARR
|
||||
Using Generalized Gradient Corrections with
|
||||
Exchange functional: BECKE
|
||||
Correlation functional: PERDEW AND WANG
|
||||
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are allowed to move
|
||||
Ions dynamics with newton equations
|
||||
the temperature is computed for 6 degrees of freedom
|
||||
ion dynamics with fricp = 0.0000 and greasp = 1.0000
|
||||
Zero initial momentum for ions
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
|
||||
0.009900 0.009900 0.000000
|
||||
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
|
||||
1.832500 -0.224300 -0.000100
|
||||
-0.224300 1.832500 0.000200
|
||||
Ionic position will be re-read from restart file
|
||||
|
||||
NOT all atoms are allowed to move
|
||||
indx ..x.. ..y.. ..z..
|
||||
1 F F F
|
||||
Ionic temperature is not controlled
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Cell parameters will be re-read from restart file
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 3673 3673 917 167037 167037 20815
|
||||
Tot 1837 1837 459
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
72 72 72 72 72 72 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
|
||||
Local number of cell to store the grid ( nrxx ) = 373248
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 72
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
72 72 72 72 72 72 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
|
||||
Local number of cell to store the grid ( nrxx ) = 373248
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 72
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
83519 83519 83519 83519.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
83519 83519 83519 83519.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
10408 10408 10408 10408.00
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 14 cell parameters
|
||||
|
||||
12.00000 0.00000 0.00000
|
||||
0.00000 12.00000 0.00000
|
||||
0.00000 0.00000 12.00000
|
||||
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
|
||||
dion
|
||||
0.2253
|
||||
|
||||
Specie: 2
|
||||
|
||||
dion
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
reading restart file: /plx/userinternal/acv0/espresso/CPV/tmp//h2o_51.save
|
||||
restart file read in 0.020 sec.
|
||||
|
||||
Ionic velocities set to zero
|
||||
|
||||
formf: eself= 18.94976
|
||||
formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
|
||||
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
|
||||
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
|
||||
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
|
||||
Delta V(G=0): 0.009308Ry, 0.253295eV
|
||||
WARNING setting to ZERO ions, electrons and cell velocities without
|
||||
setting to ZERO all velocities could generate meaningles trajectories
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
131 0.00000 0.0 0.2 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
132 0.00000 0.0 1.6 -17.17741 -17.17741 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
133 0.00000 0.0 4.3 -17.17743 -17.17743 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
134 0.00000 0.0 8.0 -17.17747 -17.17747 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
135 0.00000 0.0 12.4 -17.17752 -17.17752 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
136 0.00001 0.0 17.3 -17.17757 -17.17757 -17.17740 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
137 0.00002 0.0 22.3 -17.17763 -17.17763 -17.17741 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
138 0.00004 0.0 27.3 -17.17770 -17.17770 -17.17742 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
139 0.00006 0.0 32.3 -17.17777 -17.17777 -17.17745 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
140 0.00008 0.0 37.3 -17.17784 -17.17784 -17.17747 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
141 0.00010 0.0 42.3 -17.17792 -17.17792 -17.17749 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
142 0.00012 0.0 47.4 -17.17799 -17.17799 -17.17751 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
143 0.00014 0.0 52.6 -17.17806 -17.17806 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
144 0.00015 0.0 57.9 -17.17812 -17.17812 -17.17754 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
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||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//h2o_51.save
|
||||
restart file written in 0.060 sec.
|
||||
|
||||
301 0.00003 0.0 16.1 -17.17758 -17.17758 -17.17742 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
302 0.00004 0.0 20.5 -17.17763 -17.17763 -17.17743 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
303 0.00005 0.0 25.5 -17.17768 -17.17768 -17.17744 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
304 0.00006 0.0 30.8 -17.17774 -17.17774 -17.17745 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
305 0.00007 0.0 36.3 -17.17781 -17.17781 -17.17746 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
306 0.00008 0.0 41.8 -17.17788 -17.17788 -17.17747 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
307 0.00009 0.0 47.3 -17.17794 -17.17794 -17.17748 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
308 0.00010 0.0 52.7 -17.17801 -17.17801 -17.17749 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
309 0.00011 0.0 57.7 -17.17807 -17.17807 -17.17750 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
310 0.00012 0.0 62.4 -17.17812 -17.17812 -17.17751 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
311 0.00013 0.0 66.6 -17.17817 -17.17817 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
312 0.00013 0.0 70.2 -17.17821 -17.17821 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
313 0.00014 0.0 73.2 -17.17825 -17.17825 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
314 0.00014 0.0 75.4 -17.17827 -17.17827 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
315 0.00014 0.0 76.7 -17.17829 -17.17829 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
316 0.00014 0.0 77.2 -17.17829 -17.17829 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
317 0.00014 0.0 76.7 -17.17829 -17.17829 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
318 0.00014 0.0 75.4 -17.17827 -17.17827 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
319 0.00013 0.0 73.1 -17.17825 -17.17825 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
320 0.00013 0.0 70.1 -17.17821 -17.17821 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
321 0.00012 0.0 66.3 -17.17817 -17.17817 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
322 0.00012 0.0 61.9 -17.17812 -17.17812 -17.17751 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
323 0.00011 0.0 57.1 -17.17807 -17.17807 -17.17750 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
324 0.00010 0.0 51.9 -17.17801 -17.17801 -17.17750 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
325 0.00009 0.0 46.6 -17.17795 -17.17795 -17.17749 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
326 0.00008 0.0 41.1 -17.17789 -17.17789 -17.17748 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
327 0.00007 0.0 35.7 -17.17782 -17.17782 -17.17747 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
328 0.00006 0.0 30.5 -17.17776 -17.17776 -17.17746 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
329 0.00005 0.0 25.5 -17.17770 -17.17770 -17.17745 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 330
|
||||
|
||||
|
||||
total energy = -17.17765 Hartree a.u.
|
||||
kinetic energy = 12.54212 Hartree a.u.
|
||||
electrostatic energy = -18.19786 Hartree a.u.
|
||||
esr = 0.12975 Hartree a.u.
|
||||
eself = 18.94976 Hartree a.u.
|
||||
pseudopotential energy = -9.28941 Hartree a.u.
|
||||
n-l pseudopotential energy = 1.95857 Hartree a.u.
|
||||
exchange-correlation energy = -4.19107 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-24.57 -12.70 -8.81 -6.89
|
||||
|
||||
Allocated memory (kb) = 86756
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.1167
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000052
|
||||
|
||||
Total stress (GPa)
|
||||
-0.80155454 0.28792140 -0.04331138
|
||||
0.28792140 -0.31289265 0.02156544
|
||||
-0.04331138 0.02156544 -0.10572596
|
||||
ATOMIC_POSITIONS
|
||||
O 0.990000E-02 0.990000E-02 0.000000E+00
|
||||
H 0.185564E+01 -0.335737E+00 0.111405E+00
|
||||
H -0.192839E+00 0.183734E+01 -0.607556E-01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
H 0.448730E-03 -0.272999E-04 0.376990E-04
|
||||
H 0.239408E-04 0.161109E-03 -0.126872E-04
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.116962E-01 -0.435917E-02 0.740030E-03
|
||||
H -0.182224E-01 0.752828E-02 -0.112039E-02
|
||||
H 0.415625E-02 -0.349757E-02 0.224466E-03
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 2.29 0.0001
|
||||
2 19.65 0.0142
|
||||
330 0.00004 0.0 20.8 -17.17765 -17.17765 -17.17744 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//h2o_51.save
|
||||
restart file written in 0.062 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.13553 0.00008 (AU)
|
||||
ekin : 12.21063 12.59687 (AU)
|
||||
epot : -30.68033 -31.73233 (AU)
|
||||
total energy : -16.44908 -17.17792 (AU)
|
||||
temperature : 26.97680 44.51172 (K )
|
||||
enthalpy : -16.44908 -17.17792 (AU)
|
||||
econs : -16.44881 -17.17748 (AU)
|
||||
pressure : 2.14677 -0.10477 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
initialize : 1.12s CPU 0.15s WALL ( 1 calls)
|
||||
main_loop : 472.78s CPU 41.71s WALL ( 200 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 463.53s CPU 40.91s WALL ( 200 calls)
|
||||
ortho : 1.53s CPU 0.13s WALL ( 200 calls)
|
||||
updatc : 0.28s CPU 0.02s WALL ( 200 calls)
|
||||
strucf : 0.79s CPU 0.07s WALL ( 201 calls)
|
||||
calbec : 0.34s CPU 0.03s WALL ( 201 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 84.06s CPU 7.26s WALL ( 200 calls)
|
||||
vofrho : 338.12s CPU 30.06s WALL ( 200 calls)
|
||||
dforce : 36.95s CPU 3.21s WALL ( 400 calls)
|
||||
calphi : 0.42s CPU 0.03s WALL ( 200 calls)
|
||||
nlfl : 0.03s CPU 0.00s WALL ( 200 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.13s CPU 0.01s WALL ( 200 calls)
|
||||
rsg : 0.36s CPU 0.03s WALL ( 200 calls)
|
||||
rhoset : 0.41s CPU 0.04s WALL ( 200 calls)
|
||||
sigset : 0.27s CPU 0.02s WALL ( 200 calls)
|
||||
tauset : 0.32s CPU 0.02s WALL ( 200 calls)
|
||||
|
||||
Small boxes:
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.12s CPU 0.02s WALL ( 401 calls)
|
||||
nlfq : 1.18s CPU 0.11s WALL ( 200 calls)
|
||||
nlsm1 : 0.34s CPU 0.03s WALL ( 201 calls)
|
||||
nlsm2 : 1.12s CPU 0.10s WALL ( 200 calls)
|
||||
fft : 118.78s CPU 10.25s WALL ( 1600 calls)
|
||||
ffts : 30.15s CPU 2.59s WALL ( 400 calls)
|
||||
fftw : 38.21s CPU 3.27s WALL ( 1200 calls)
|
||||
fft_scatter : 62.57s CPU 5.40s WALL ( 3200 calls)
|
||||
betagx : 0.28s CPU 0.03s WALL ( 1 calls)
|
||||
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
nlinit : 0.43s CPU 0.04s WALL ( 1 calls)
|
||||
init_dim : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
newnlinit : 0.02s CPU 0.00s WALL ( 1 calls)
|
||||
from_restart : 0.38s CPU 0.03s WALL ( 1 calls)
|
||||
ortho_iter : 0.13s CPU 0.01s WALL ( 200 calls)
|
||||
|
||||
|
||||
CP : 7m55.96s CPU 0m42.06s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:23:55 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,559 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:23:55
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/h2o-mt-blyp.in4
|
||||
|
||||
Job Title: Water Molecule
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.blyp-mt.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
Reading pseudopotential for specie # 2 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/H.blyp-vbc.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = 1 restart
|
||||
Number of MD Steps = 200
|
||||
Print out every 100 MD Steps
|
||||
Reads from unit = 51
|
||||
Writes to unit = 51
|
||||
MD Simulation time step = 5.00
|
||||
Electronic fictitious mass (emass) = 400.00
|
||||
emass cut-off = 2.50
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 2493.41 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
|
||||
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
|
||||
NOTA BENE: refg, mmx = 0.050000 7680
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
|
||||
Electron dynamics with newton equations
|
||||
Electron dynamics : the temperature is not controlled
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Number of Electron = 8, of States = 4
|
||||
Occupation numbers :
|
||||
2.00 2.00 2.00 2.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: LEE, YANG, AND PARR
|
||||
Using Generalized Gradient Corrections with
|
||||
Exchange functional: BECKE
|
||||
Correlation functional: PERDEW AND WANG
|
||||
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are allowed to move
|
||||
Ions dynamics with newton equations
|
||||
the temperature is computed for 6 degrees of freedom
|
||||
ion dynamics with fricp = 0.0000 and greasp = 1.0000
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
|
||||
0.009900 0.009900 0.000000
|
||||
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
|
||||
1.832500 -0.224300 -0.000100
|
||||
-0.224300 1.832500 0.000200
|
||||
Ionic position will be re-read from restart file
|
||||
|
||||
NOT all atoms are allowed to move
|
||||
indx ..x.. ..y.. ..z..
|
||||
1 F F F
|
||||
Ionic temperature is not controlled
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Cell parameters will be re-read from restart file
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 3673 3673 917 167037 167037 20815
|
||||
Tot 1837 1837 459
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
72 72 72 72 72 72 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
|
||||
Local number of cell to store the grid ( nrxx ) = 373248
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 72
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
72 72 72 72 72 72 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
|
||||
Local number of cell to store the grid ( nrxx ) = 373248
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 72
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
83519 83519 83519 83519.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
83519 83519 83519 83519.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
10408 10408 10408 10408.00
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 14 cell parameters
|
||||
|
||||
12.00000 0.00000 0.00000
|
||||
0.00000 12.00000 0.00000
|
||||
0.00000 0.00000 12.00000
|
||||
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
|
||||
dion
|
||||
0.2253
|
||||
|
||||
Specie: 2
|
||||
|
||||
dion
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
reading restart file: /plx/userinternal/acv0/espresso/CPV/tmp//h2o_51.save
|
||||
restart file read in 0.020 sec.
|
||||
|
||||
|
||||
formf: eself= 18.94976
|
||||
formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
|
||||
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
|
||||
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
|
||||
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
|
||||
Delta V(G=0): 0.009308Ry, 0.253295eV
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
331 0.00004 0.0 16.5 -17.17760 -17.17760 -17.17743 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
332 0.00003 0.0 12.7 -17.17755 -17.17755 -17.17742 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
333 0.00002 0.0 9.4 -17.17751 -17.17751 -17.17742 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
334 0.00002 0.0 6.8 -17.17748 -17.17748 -17.17741 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
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|
||||
491 0.00009 0.0 50.0 -17.17797 -17.17797 -17.17749 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
492 0.00008 0.0 44.3 -17.17790 -17.17790 -17.17747 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
493 0.00007 0.0 38.7 -17.17784 -17.17784 -17.17746 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
494 0.00006 0.0 33.1 -17.17777 -17.17777 -17.17745 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
495 0.00005 0.0 27.7 -17.17771 -17.17771 -17.17744 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
496 0.00004 0.0 22.6 -17.17765 -17.17765 -17.17743 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
497 0.00003 0.0 17.8 -17.17759 -17.17759 -17.17742 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
498 0.00002 0.0 13.4 -17.17754 -17.17754 -17.17742 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
499 0.00002 0.0 9.6 -17.17750 -17.17750 -17.17741 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
500 0.00001 0.0 6.4 -17.17747 -17.17747 -17.17741 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//h2o_51.save
|
||||
restart file written in 0.061 sec.
|
||||
|
||||
501 0.00001 0.0 4.0 -17.17744 -17.17744 -17.17741 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
502 0.00001 0.0 2.3 -17.17743 -17.17743 -17.17740 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
503 0.00001 0.0 1.4 -17.17742 -17.17742 -17.17740 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
504 0.00001 0.0 1.4 -17.17742 -17.17742 -17.17740 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
505 0.00001 0.0 2.3 -17.17743 -17.17743 -17.17740 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
506 0.00001 0.0 4.0 -17.17745 -17.17745 -17.17741 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
507 0.00002 0.0 6.5 -17.17748 -17.17748 -17.17741 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
508 0.00002 0.0 9.7 -17.17751 -17.17751 -17.17742 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
509 0.00003 0.0 13.5 -17.17756 -17.17756 -17.17742 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
510 0.00003 0.0 17.9 -17.17761 -17.17761 -17.17743 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
511 0.00004 0.0 22.7 -17.17766 -17.17766 -17.17744 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
512 0.00005 0.0 27.8 -17.17772 -17.17772 -17.17745 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
513 0.00006 0.0 33.1 -17.17778 -17.17778 -17.17746 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
514 0.00007 0.0 38.6 -17.17785 -17.17785 -17.17747 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
515 0.00008 0.0 44.2 -17.17791 -17.17791 -17.17748 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
516 0.00009 0.0 49.7 -17.17798 -17.17798 -17.17749 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
517 0.00010 0.0 55.1 -17.17804 -17.17804 -17.17750 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
518 0.00011 0.0 60.3 -17.17810 -17.17810 -17.17751 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
519 0.00012 0.0 65.1 -17.17815 -17.17815 -17.17751 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
520 0.00012 0.0 69.5 -17.17820 -17.17820 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
521 0.00013 0.0 73.3 -17.17824 -17.17824 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
522 0.00013 0.0 76.4 -17.17827 -17.17827 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
523 0.00013 0.0 78.6 -17.17829 -17.17829 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
524 0.00013 0.0 80.0 -17.17831 -17.17831 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
525 0.00013 0.0 80.4 -17.17831 -17.17831 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
526 0.00013 0.0 79.9 -17.17831 -17.17831 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
527 0.00013 0.0 78.3 -17.17829 -17.17829 -17.17753 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
528 0.00013 0.0 75.8 -17.17826 -17.17826 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
529 0.00013 0.0 72.5 -17.17823 -17.17823 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 530
|
||||
|
||||
|
||||
total energy = -17.17819 Hartree a.u.
|
||||
kinetic energy = 12.63450 Hartree a.u.
|
||||
electrostatic energy = -18.18263 Hartree a.u.
|
||||
esr = 0.15275 Hartree a.u.
|
||||
eself = 18.94976 Hartree a.u.
|
||||
pseudopotential energy = -9.36747 Hartree a.u.
|
||||
n-l pseudopotential energy = 1.95008 Hartree a.u.
|
||||
exchange-correlation energy = -4.21267 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-24.81 -12.89 -8.86 -6.92
|
||||
|
||||
Allocated memory (kb) = 87372
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.1167
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000029
|
||||
|
||||
Total stress (GPa)
|
||||
0.25060449 -0.01323344 0.02334066
|
||||
-0.01323344 -0.09846510 -0.00004494
|
||||
0.02334066 -0.00004494 -0.06292615
|
||||
ATOMIC_POSITIONS
|
||||
O 0.990000E-02 0.990000E-02 0.000000E+00
|
||||
H 0.178426E+01 -0.298946E+00 0.127595E+00
|
||||
H -0.193709E+00 0.182616E+01 -0.783811E-01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
H -0.722441E-03 0.356861E-03 -0.300252E-04
|
||||
H 0.215992E-03 -0.183277E-03 -0.401973E-05
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O -0.136098E-01 -0.126210E-02 -0.973128E-03
|
||||
H 0.122388E-01 0.754078E-04 0.943446E-03
|
||||
H 0.185507E-02 0.772501E-03 -0.677713E-04
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 2.73 0.0000
|
||||
2 67.18 0.0152
|
||||
530 0.00013 0.0 68.5 -17.17819 -17.17819 -17.17752 -17.17739 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//h2o_51.save
|
||||
restart file written in 0.060 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.08442 0.00008 (AU)
|
||||
ekin : 12.35250 12.58657 (AU)
|
||||
epot : -31.07384 -31.72314 (AU)
|
||||
total energy : -16.72411 -17.17791 (AU)
|
||||
temperature : 33.31912 43.78395 (K )
|
||||
enthalpy : -16.72411 -17.17791 (AU)
|
||||
econs : -16.72378 -17.17747 (AU)
|
||||
pressure : 1.27935 -0.15188 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
initialize : 1.20s CPU 0.16s WALL ( 1 calls)
|
||||
main_loop : 475.81s CPU 42.04s WALL ( 200 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 466.61s CPU 41.27s WALL ( 200 calls)
|
||||
ortho : 1.44s CPU 0.13s WALL ( 200 calls)
|
||||
updatc : 0.27s CPU 0.02s WALL ( 200 calls)
|
||||
strucf : 0.94s CPU 0.07s WALL ( 201 calls)
|
||||
calbec : 0.45s CPU 0.03s WALL ( 201 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 84.06s CPU 7.27s WALL ( 200 calls)
|
||||
vofrho : 340.77s CPU 30.37s WALL ( 200 calls)
|
||||
dforce : 37.19s CPU 3.24s WALL ( 400 calls)
|
||||
calphi : 0.27s CPU 0.03s WALL ( 200 calls)
|
||||
nlfl : 0.03s CPU 0.00s WALL ( 200 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.11s CPU 0.01s WALL ( 200 calls)
|
||||
rsg : 0.32s CPU 0.03s WALL ( 200 calls)
|
||||
rhoset : 0.48s CPU 0.04s WALL ( 200 calls)
|
||||
sigset : 0.20s CPU 0.03s WALL ( 200 calls)
|
||||
tauset : 0.28s CPU 0.02s WALL ( 200 calls)
|
||||
|
||||
Small boxes:
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.18s CPU 0.02s WALL ( 401 calls)
|
||||
nlfq : 1.23s CPU 0.11s WALL ( 200 calls)
|
||||
nlsm1 : 0.44s CPU 0.03s WALL ( 201 calls)
|
||||
nlsm2 : 1.15s CPU 0.10s WALL ( 200 calls)
|
||||
fft : 117.02s CPU 10.10s WALL ( 1600 calls)
|
||||
ffts : 30.07s CPU 2.59s WALL ( 400 calls)
|
||||
fftw : 38.40s CPU 3.29s WALL ( 1200 calls)
|
||||
fft_scatter : 60.88s CPU 5.28s WALL ( 3200 calls)
|
||||
betagx : 0.37s CPU 0.04s WALL ( 1 calls)
|
||||
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
nlinit : 0.52s CPU 0.05s WALL ( 1 calls)
|
||||
init_dim : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
newnlinit : 0.02s CPU 0.00s WALL ( 1 calls)
|
||||
from_restart : 0.38s CPU 0.03s WALL ( 1 calls)
|
||||
ortho_iter : 0.11s CPU 0.01s WALL ( 200 calls)
|
||||
|
||||
|
||||
CP : 7m59.19s CPU 0m42.40s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:24:38 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,55 +0,0 @@
|
|||
&CONTROL
|
||||
title = 'O2 Crystal',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'from_scratch',
|
||||
ndr = 53,
|
||||
ndw = 53,
|
||||
nstep = 50,
|
||||
iprint = 10,
|
||||
isave = 50,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 12.0d0,
|
||||
etot_conv_thr = 1.d-8,
|
||||
prefix = 'o2'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
celldm(1) = 12.0
|
||||
celldm(2) = 1.0
|
||||
celldm(3) = 1.0
|
||||
celldm(4) = 0.0
|
||||
celldm(5) = 0.0
|
||||
celldm(6) = 0.0
|
||||
nspin = 2,
|
||||
nbnd = 7
|
||||
tot_magnetization = 2
|
||||
nat = 2,
|
||||
ntyp = 1,
|
||||
ecutwfc = 30.0,
|
||||
ecutrho = 240.0,
|
||||
nr1b = 24, nr2b = 24, nr3b = 24
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
emass = 800.d0,
|
||||
emass_cutoff = 1.8d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'damp',
|
||||
electron_damping = 0.2,
|
||||
ortho_max = 30,
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_dynamics = 'none',
|
||||
ion_radius(1) = 1.0d0,
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.pbe-rrkjus.UPF
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 3.260309 2.287244 5.163090
|
||||
O 3.260309 2.287244 7.479148
|
||||
|
|
@ -1,56 +0,0 @@
|
|||
&CONTROL
|
||||
title = 'O2 Crystal',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'restart',
|
||||
ndr = 53,
|
||||
ndw = 53,
|
||||
nstep = 100,
|
||||
iprint = 10,
|
||||
isave = 50,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 12.0d0,
|
||||
etot_conv_thr = 1.d-8,
|
||||
prefix = 'o2'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
celldm(1) = 12.0
|
||||
celldm(2) = 1.0
|
||||
celldm(3) = 1.0
|
||||
celldm(4) = 0.0
|
||||
celldm(5) = 0.0
|
||||
celldm(6) = 0.0
|
||||
nspin = 2,
|
||||
nbnd = 7
|
||||
tot_magnetization = 2
|
||||
nat = 2,
|
||||
ntyp = 1,
|
||||
ecutwfc = 30.0,
|
||||
ecutrho = 240.0,
|
||||
nr1b = 24, nr2b = 24, nr3b = 24
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
emass = 900.d0,
|
||||
emass_cutoff = 2.8d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'damp',
|
||||
electron_damping = 0.1,
|
||||
ortho_max = 30
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_dynamics = 'damp',
|
||||
ion_damping = 0.1,
|
||||
ion_radius(1) = 1.0d0,
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.pbe-rrkjus.UPF
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 3.260309 2.287244 5.163090
|
||||
O 3.260309 2.287244 7.479148
|
||||
|
|
@ -1,54 +0,0 @@
|
|||
&CONTROL
|
||||
title = 'O2 Crystal',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'restart',
|
||||
ndr = 53,
|
||||
ndw = 53,
|
||||
nstep = 10,
|
||||
iprint = 10,
|
||||
isave = 50,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 12.0d0,
|
||||
etot_conv_thr = 1.d-8,
|
||||
prefix = 'o2'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
celldm(1) = 12.0
|
||||
celldm(2) = 1.0
|
||||
celldm(3) = 1.0
|
||||
celldm(4) = 0.0
|
||||
celldm(5) = 0.0
|
||||
celldm(6) = 0.0
|
||||
nspin = 2,
|
||||
nbnd = 7
|
||||
tot_magnetization = 2
|
||||
nat = 2,
|
||||
ntyp = 1,
|
||||
ecutwfc = 30.0,
|
||||
ecutrho = 240.0,
|
||||
nr1b = 24, nr2b = 24, nr3b = 24
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
emass = 900.d0,
|
||||
emass_cutoff = 2.8d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'verlet',
|
||||
ortho_max = 30
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_dynamics = 'verlet',
|
||||
ion_radius(1) = 1.0d0,
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.pbe-rrkjus.UPF
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 3.260309 2.287244 5.163090
|
||||
O 3.260309 2.287244 7.479148
|
||||
|
|
@ -1,57 +0,0 @@
|
|||
&CONTROL
|
||||
title = 'O2 Crystal',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'restart',
|
||||
ndr = 53,
|
||||
ndw = 53,
|
||||
nstep = 50,
|
||||
iprint = 10,
|
||||
isave = 50,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 12.0d0,
|
||||
etot_conv_thr = 1.d-8,
|
||||
prefix = 'o2'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
celldm(1) = 12.0
|
||||
celldm(2) = 1.0
|
||||
celldm(3) = 1.0
|
||||
celldm(4) = 0.0
|
||||
celldm(5) = 0.0
|
||||
celldm(6) = 0.0
|
||||
nspin = 2,
|
||||
nbnd = 7
|
||||
tot_magnetization = 2
|
||||
nat = 2,
|
||||
ntyp = 1,
|
||||
ecutwfc = 30.0,
|
||||
ecutrho = 240.0,
|
||||
nr1b = 24, nr2b = 24, nr3b = 24
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
emass = 900.d0,
|
||||
emass_cutoff = 2.8d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'damp',
|
||||
electron_damping = 0.1
|
||||
ortho_max = 30
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_dynamics = 'none',
|
||||
tranp(1) = .true.
|
||||
amprp(1) = 0.6
|
||||
ion_radius(1) = 1.0d0,
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.pbe-rrkjus.UPF
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 3.260309 2.287244 5.163090
|
||||
O 3.260309 2.287244 7.479148
|
||||
|
|
@ -1,56 +0,0 @@
|
|||
&CONTROL
|
||||
title = 'O2 Crystal',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'restart',
|
||||
ndr = 53,
|
||||
ndw = 53,
|
||||
nstep = 100,
|
||||
iprint = 10,
|
||||
isave = 50,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 12.0d0,
|
||||
etot_conv_thr = 1.d-8,
|
||||
prefix = 'o2'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
celldm(1) = 12.0
|
||||
celldm(2) = 1.0
|
||||
celldm(3) = 1.0
|
||||
celldm(4) = 0.0
|
||||
celldm(5) = 0.0
|
||||
celldm(6) = 0.0
|
||||
nspin = 2,
|
||||
nbnd = 7
|
||||
tot_magnetization = 2
|
||||
nat = 2,
|
||||
ntyp = 1,
|
||||
ecutwfc = 30.0,
|
||||
ecutrho = 240.0,
|
||||
nr1b = 24, nr2b = 24, nr3b = 24
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
emass = 900.d0,
|
||||
emass_cutoff = 2.8d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'verlet',
|
||||
electron_velocities = 'zero',
|
||||
ortho_max = 30
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_dynamics = 'verlet',
|
||||
ion_radius(1) = 1.0d0,
|
||||
ion_velocities = 'zero',
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.pbe-rrkjus.UPF
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 3.260309 2.287244 5.163090
|
||||
O 3.260309 2.287244 7.479148
|
||||
|
|
@ -1,54 +0,0 @@
|
|||
&CONTROL
|
||||
title = 'O2 Crystal',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'restart',
|
||||
ndr = 53,
|
||||
ndw = 54,
|
||||
nstep = 100,
|
||||
iprint = 10,
|
||||
isave = 100,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 12.0d0,
|
||||
etot_conv_thr = 1.d-8,
|
||||
prefix = 'o2'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
celldm(1) = 12.0
|
||||
celldm(2) = 1.0
|
||||
celldm(3) = 1.0
|
||||
celldm(4) = 0.0
|
||||
celldm(5) = 0.0
|
||||
celldm(6) = 0.0
|
||||
nspin = 2,
|
||||
nbnd = 7
|
||||
tot_magnetization = 2
|
||||
nat = 2,
|
||||
ntyp = 1,
|
||||
ecutwfc = 30.0,
|
||||
ecutrho = 240.0,
|
||||
nr1b = 24, nr2b = 24, nr3b = 24
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
emass = 900.d0,
|
||||
emass_cutoff = 2.8d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'verlet',
|
||||
ortho_max = 30
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_dynamics = 'verlet',
|
||||
ion_radius(1) = 1.0d0,
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.pbe-rrkjus.UPF
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 3.260309 2.287244 5.163090
|
||||
O 3.260309 2.287244 7.479148
|
||||
|
|
@ -1,438 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:24:38
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/o2-us-para-pbe.in1
|
||||
|
||||
Job Title: O2 Crystal
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.pbe-rrkjus.UPF
|
||||
file type is UPF v.1
|
||||
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = -1 from_scratch
|
||||
Number of MD Steps = 50
|
||||
Print out every 10 MD Steps
|
||||
Reads from unit = 53
|
||||
Writes to unit = 53
|
||||
MD Simulation time step = 12.00
|
||||
Electronic fictitious mass (emass) = 800.00
|
||||
emass cut-off = 1.80
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 4432.73 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
|
||||
Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
|
||||
NOTA BENE: refg, mmx = 0.050000 5760
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
|
||||
verlet algorithm for electron dynamics
|
||||
with friction frice = 0.2000 , grease = 1.0000
|
||||
Electron dynamics : the temperature is not controlled
|
||||
initial random displacement of el. coordinates with amplitude= 0.020000
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Local Spin Density calculation
|
||||
Number of Electron = 12
|
||||
Spins up = 7, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
||||
Spins down = 5, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND WANG
|
||||
Using Generalized Gradient Corrections with
|
||||
Exchange functional: PERDEW BURKE ERNZERHOF
|
||||
Correlation functional: PERDEW BURKE ERNZERHOF
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are not allowed to move
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
||||
3.260309 2.287244 5.163090
|
||||
3.260309 2.287244 7.479148
|
||||
Ionic position read from input file
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 2749 1369 349 108671 38401 4801
|
||||
Tot 1375 685 175
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
60 60 60 60 60 60 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
|
||||
Local number of cell to store the grid ( nrxx ) = 216000
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 60
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
45 45 45 45 45 45 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
|
||||
Local number of cell to store the grid ( nrxx ) = 91125
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 45
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
24 24 24 24 24 24 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
|
||||
Local number of cell to store the grid ( nrxx ) = 13824
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
54336 54336 54336 54336.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
19201 19201 19201 19201.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
2401 2401 2401 2401.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 3490 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1
|
||||
865 3
|
||||
|
||||
qqq
|
||||
-0.1022 0.5410 0.0000 0.0000
|
||||
0.5410 -2.5883 0.0000 0.0000
|
||||
0.0000 0.0000 0.2297 0.2861
|
||||
0.0000 0.0000 0.2861 0.3565
|
||||
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 0
|
||||
3 indv= 3 ang. mom= 1
|
||||
4 indv= 3 ang. mom= 1
|
||||
5 indv= 3 ang. mom= 1
|
||||
6 indv= 4 ang. mom= 1
|
||||
7 indv= 4 ang. mom= 1
|
||||
8 indv= 4 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.4798 -1.3236 0.0000 0.0000
|
||||
-1.3236 2.2757 0.0000 0.0000
|
||||
0.0000 0.0000 0.6278 0.8512
|
||||
0.0000 0.0000 0.8512 1.1500
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
|
||||
Wave Initialization: random initial wave-functions
|
||||
Occupation number from init
|
||||
spin = 1 nbnd = 7
|
||||
1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
||||
spin = 2 nbnd = 5
|
||||
1.00 1.00 1.00 1.00 1.00
|
||||
|
||||
formf: eself= 28.72384
|
||||
formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
|
||||
formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
|
||||
Delta V(G=0): 0.021817Ry, 0.593660eV
|
||||
|
||||
from rhoofr: total integrated electronic density
|
||||
spin up
|
||||
in g-space = 7.000000 in r-space = 7.000000
|
||||
spin down
|
||||
in g-space = 5.000000 in r-space = 5.000000
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
1 2.54444 0.0 0.0 11.23167 11.23167 11.23167 13.77611 0.0000 0.0000 0.0000 0.0000
|
||||
2 7.02830 0.0 0.0 3.08035 3.08035 3.08035 10.10866 0.0000 0.0000 0.0000 0.0000
|
||||
3 10.60319 0.0 0.0 -8.33974 -8.33974 -8.33974 2.26346 0.0000 0.0000 0.0000 0.0000
|
||||
4 10.38660 0.0 0.0 -16.53543 -16.53543 -16.53543 -6.14883 0.0000 0.0000 0.0000 0.0000
|
||||
5 7.95797 0.0 0.0 -21.22541 -21.22541 -21.22541 -13.26744 0.0000 0.0000 0.0000 0.0000
|
||||
6 5.69821 0.0 0.0 -24.34680 -24.34680 -24.34680 -18.64859 0.0000 0.0000 0.0000 0.0000
|
||||
7 3.94343 0.0 0.0 -26.39580 -26.39580 -26.39580 -22.45238 0.0000 0.0000 0.0000 0.0000
|
||||
8 2.63245 0.0 0.0 -27.64602 -27.64602 -27.64602 -25.01358 0.0000 0.0000 0.0000 0.0000
|
||||
9 1.77554 0.0 0.0 -28.50898 -28.50898 -28.50898 -26.73344 0.0000 0.0000 0.0000 0.0000
|
||||
10 1.27289 0.0 0.0 -29.20957 -29.20957 -29.20957 -27.93667 0.0000 0.0000 0.0000 0.0000
|
||||
11 0.96563 0.0 0.0 -29.79323 -29.79323 -29.79323 -28.82760 0.0000 0.0000 0.0000 0.0000
|
||||
12 0.74437 0.0 0.0 -30.25353 -30.25353 -30.25353 -29.50915 0.0000 0.0000 0.0000 0.0000
|
||||
13 0.56262 0.0 0.0 -30.59077 -30.59077 -30.59077 -30.02815 0.0000 0.0000 0.0000 0.0000
|
||||
14 0.41032 0.0 0.0 -30.82248 -30.82248 -30.82248 -30.41216 0.0000 0.0000 0.0000 0.0000
|
||||
15 0.28961 0.0 0.0 -30.97646 -30.97646 -30.97646 -30.68685 0.0000 0.0000 0.0000 0.0000
|
||||
16 0.20137 0.0 0.0 -31.08040 -31.08040 -31.08040 -30.87904 0.0000 0.0000 0.0000 0.0000
|
||||
17 0.14132 0.0 0.0 -31.15471 -31.15471 -31.15471 -31.01339 0.0000 0.0000 0.0000 0.0000
|
||||
18 0.10191 0.0 0.0 -31.21107 -31.21107 -31.21107 -31.10916 0.0000 0.0000 0.0000 0.0000
|
||||
19 0.07573 0.0 0.0 -31.25508 -31.25508 -31.25508 -31.17935 0.0000 0.0000 0.0000 0.0000
|
||||
20 0.05753 0.0 0.0 -31.28961 -31.28961 -31.28961 -31.23207 0.0000 0.0000 0.0000 0.0000
|
||||
21 0.04445 0.0 0.0 -31.31683 -31.31683 -31.31683 -31.27239 0.0000 0.0000 0.0000 0.0000
|
||||
22 0.03508 0.0 0.0 -31.33887 -31.33887 -31.33887 -31.30379 0.0000 0.0000 0.0000 0.0000
|
||||
23 0.02864 0.0 0.0 -31.35760 -31.35760 -31.35760 -31.32896 0.0000 0.0000 0.0000 0.0000
|
||||
24 0.02447 0.0 0.0 -31.37447 -31.37447 -31.37447 -31.35000 0.0000 0.0000 0.0000 0.0000
|
||||
25 0.02189 0.0 0.0 -31.39032 -31.39032 -31.39032 -31.36843 0.0000 0.0000 0.0000 0.0000
|
||||
26 0.02031 0.0 0.0 -31.40556 -31.40556 -31.40556 -31.38526 0.0000 0.0000 0.0000 0.0000
|
||||
27 0.01924 0.0 0.0 -31.42029 -31.42029 -31.42029 -31.40105 0.0000 0.0000 0.0000 0.0000
|
||||
28 0.01842 0.0 0.0 -31.43452 -31.43452 -31.43452 -31.41610 0.0000 0.0000 0.0000 0.0000
|
||||
29 0.01771 0.0 0.0 -31.44825 -31.44825 -31.44825 -31.43054 0.0000 0.0000 0.0000 0.0000
|
||||
30 0.01706 0.0 0.0 -31.46150 -31.46150 -31.46150 -31.44444 0.0000 0.0000 0.0000 0.0000
|
||||
31 0.01648 0.0 0.0 -31.47432 -31.47432 -31.47432 -31.45784 0.0000 0.0000 0.0000 0.0000
|
||||
32 0.01595 0.0 0.0 -31.48675 -31.48675 -31.48675 -31.47080 0.0000 0.0000 0.0000 0.0000
|
||||
33 0.01547 0.0 0.0 -31.49884 -31.49884 -31.49884 -31.48336 0.0000 0.0000 0.0000 0.0000
|
||||
34 0.01504 0.0 0.0 -31.51060 -31.51060 -31.51060 -31.49556 0.0000 0.0000 0.0000 0.0000
|
||||
35 0.01465 0.0 0.0 -31.52208 -31.52208 -31.52208 -31.50743 0.0000 0.0000 0.0000 0.0000
|
||||
36 0.01430 0.0 0.0 -31.53331 -31.53331 -31.53331 -31.51900 0.0000 0.0000 0.0000 0.0000
|
||||
37 0.01400 0.0 0.0 -31.54432 -31.54432 -31.54432 -31.53032 0.0000 0.0000 0.0000 0.0000
|
||||
38 0.01375 0.0 0.0 -31.55516 -31.55516 -31.55516 -31.54141 0.0000 0.0000 0.0000 0.0000
|
||||
39 0.01355 0.0 0.0 -31.56587 -31.56587 -31.56587 -31.55232 0.0000 0.0000 0.0000 0.0000
|
||||
40 0.01338 0.0 0.0 -31.57647 -31.57647 -31.57647 -31.56309 0.0000 0.0000 0.0000 0.0000
|
||||
41 0.01324 0.0 0.0 -31.58698 -31.58698 -31.58698 -31.57373 0.0000 0.0000 0.0000 0.0000
|
||||
42 0.01312 0.0 0.0 -31.59739 -31.59739 -31.59739 -31.58427 0.0000 0.0000 0.0000 0.0000
|
||||
43 0.01299 0.0 0.0 -31.60770 -31.60770 -31.60770 -31.59472 0.0000 0.0000 0.0000 0.0000
|
||||
44 0.01284 0.0 0.0 -31.61789 -31.61789 -31.61789 -31.60505 0.0000 0.0000 0.0000 0.0000
|
||||
45 0.01266 0.0 0.0 -31.62791 -31.62791 -31.62791 -31.61525 0.0000 0.0000 0.0000 0.0000
|
||||
46 0.01243 0.0 0.0 -31.63773 -31.63773 -31.63773 -31.62530 0.0000 0.0000 0.0000 0.0000
|
||||
47 0.01215 0.0 0.0 -31.64728 -31.64728 -31.64728 -31.63513 0.0000 0.0000 0.0000 0.0000
|
||||
48 0.01180 0.0 0.0 -31.65652 -31.65652 -31.65652 -31.64472 0.0000 0.0000 0.0000 0.0000
|
||||
49 0.01139 0.0 0.0 -31.66539 -31.66539 -31.66539 -31.65400 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 50
|
||||
|
||||
Spin contamination: s(s+1)= 2.01 (Slater) 2.01 (Becke) 2.00 (expected)
|
||||
|
||||
|
||||
total energy = -31.67385 Hartree a.u.
|
||||
kinetic energy = 13.34678 Hartree a.u.
|
||||
electrostatic energy = -28.31293 Hartree a.u.
|
||||
esr = 0.31950 Hartree a.u.
|
||||
eself = 28.72384 Hartree a.u.
|
||||
pseudopotential energy = -16.86562 Hartree a.u.
|
||||
n-l pseudopotential energy = 6.99035 Hartree a.u.
|
||||
exchange-correlation energy = -6.83243 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-32.89 -20.44 -13.87 -13.28 -13.02 -7.27 -6.38
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 2
|
||||
|
||||
-31.46 -18.56 -12.39 -11.46 -9.62
|
||||
|
||||
Allocated memory (kb) = 94116
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.2075
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000000
|
||||
|
||||
Total stress (GPa)
|
||||
0.02081109 0.69265707 -0.28209886
|
||||
0.69265707 -0.56106309 0.10267836
|
||||
-0.28209981 0.10267868 4.89178533
|
||||
ATOMIC_POSITIONS
|
||||
O 0.326031E+01 0.228724E+01 0.516309E+01
|
||||
O 0.326031E+01 0.228724E+01 0.747915E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.164150E-01 -0.570632E-02 -0.110611E+00
|
||||
O -0.130618E-01 0.815479E-03 0.118748E+00
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0000
|
||||
50 0.01092 0.0 0.0 -31.67385 -31.67385 -31.67385 -31.66293 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file written in 0.108 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 1.15822 1.15822 (AU)
|
||||
ekin : 13.44787 13.44787 (AU)
|
||||
epot : -48.34856 -48.34856 (AU)
|
||||
total energy : -28.43715 -28.43715 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -28.43715 -28.43715 (AU)
|
||||
econs : -28.43715 -28.43715 (AU)
|
||||
pressure : 12.16117 12.16117 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
initialize : 9.10s CPU 1.11s WALL ( 1 calls)
|
||||
main_loop : 232.81s CPU 28.42s WALL ( 50 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 227.44s CPU 27.96s WALL ( 50 calls)
|
||||
ortho : 1.32s CPU 0.12s WALL ( 51 calls)
|
||||
updatc : 0.08s CPU 0.01s WALL ( 51 calls)
|
||||
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
calbec : 0.01s CPU 0.00s WALL ( 52 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 64.93s CPU 5.61s WALL ( 51 calls)
|
||||
vofrho : 136.07s CPU 20.21s WALL ( 51 calls)
|
||||
dforce : 7.47s CPU 0.65s WALL ( 306 calls)
|
||||
calphi : 0.13s CPU 0.01s WALL ( 51 calls)
|
||||
newd : 20.72s CPU 1.95s WALL ( 51 calls)
|
||||
nlfl : 0.02s CPU 0.00s WALL ( 51 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.13s CPU 0.01s WALL ( 102 calls)
|
||||
rsg : 0.13s CPU 0.01s WALL ( 102 calls)
|
||||
rhoset : 0.14s CPU 0.01s WALL ( 102 calls)
|
||||
sigset : 0.12s CPU 0.01s WALL ( 102 calls)
|
||||
tauset : 0.08s CPU 0.01s WALL ( 102 calls)
|
||||
|
||||
Small boxes:
|
||||
rhov : 5.43s CPU 0.47s WALL ( 51 calls)
|
||||
fftb : 13.22s CPU 1.21s WALL ( 3164 calls)
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.04s CPU 0.01s WALL ( 51 calls)
|
||||
nlfq : 1.11s CPU 0.10s WALL ( 51 calls)
|
||||
nlsm1 : 0.69s CPU 0.06s WALL ( 154 calls)
|
||||
nlsm2 : 1.08s CPU 0.09s WALL ( 51 calls)
|
||||
fft : 49.18s CPU 4.25s WALL ( 1173 calls)
|
||||
ffts : 1.79s CPU 0.16s WALL ( 102 calls)
|
||||
fftw : 7.59s CPU 0.67s WALL ( 918 calls)
|
||||
fft_scatter : 18.68s CPU 1.65s WALL ( 2193 calls)
|
||||
betagx : 2.83s CPU 0.24s WALL ( 1 calls)
|
||||
qradx : 1.49s CPU 0.12s WALL ( 1 calls)
|
||||
gram : 0.02s CPU 0.00s WALL ( 1 calls)
|
||||
nlinit : 5.20s CPU 0.44s WALL ( 1 calls)
|
||||
init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
newnlinit : 0.43s CPU 0.04s WALL ( 1 calls)
|
||||
from_scratch : 3.87s CPU 0.63s WALL ( 1 calls)
|
||||
ortho_iter : 0.13s CPU 0.01s WALL ( 102 calls)
|
||||
|
||||
|
||||
CP : 4m 3.43s CPU 0m29.70s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:25: 8 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,533 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:25: 8
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/o2-us-para-pbe.in2
|
||||
|
||||
Job Title: O2 Crystal
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.pbe-rrkjus.UPF
|
||||
file type is UPF v.1
|
||||
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = 1 restart
|
||||
Number of MD Steps = 100
|
||||
Print out every 10 MD Steps
|
||||
Reads from unit = 53
|
||||
Writes to unit = 53
|
||||
MD Simulation time step = 12.00
|
||||
Electronic fictitious mass (emass) = 900.00
|
||||
emass cut-off = 2.80
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 4432.73 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
|
||||
Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
|
||||
NOTA BENE: refg, mmx = 0.050000 5760
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
|
||||
verlet algorithm for electron dynamics
|
||||
with friction frice = 0.1000 , grease = 1.0000
|
||||
Electron dynamics : the temperature is not controlled
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Local Spin Density calculation
|
||||
Number of Electron = 12
|
||||
Spins up = 7, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
||||
Spins down = 5, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND WANG
|
||||
Using Generalized Gradient Corrections with
|
||||
Exchange functional: PERDEW BURKE ERNZERHOF
|
||||
Correlation functional: PERDEW BURKE ERNZERHOF
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are allowed to move
|
||||
Ions dynamics with newton equations
|
||||
the temperature is computed for 6 degrees of freedom
|
||||
ion dynamics with fricp = 0.1000 and greasp = 1.0000
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
||||
3.260309 2.287244 5.163090
|
||||
3.260309 2.287244 7.479148
|
||||
Ionic position will be re-read from restart file
|
||||
|
||||
All atoms are allowed to move
|
||||
Ionic temperature is not controlled
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Cell parameters will be re-read from restart file
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 2749 1369 349 108671 38401 4801
|
||||
Tot 1375 685 175
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
60 60 60 60 60 60 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
|
||||
Local number of cell to store the grid ( nrxx ) = 216000
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 60
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
45 45 45 45 45 45 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
|
||||
Local number of cell to store the grid ( nrxx ) = 91125
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 45
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
24 24 24 24 24 24 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
|
||||
Local number of cell to store the grid ( nrxx ) = 13824
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
54336 54336 54336 54336.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
19201 19201 19201 19201.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
2401 2401 2401 2401.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 3490 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 14 cell parameters
|
||||
|
||||
12.00000 0.00000 0.00000
|
||||
0.00000 12.00000 0.00000
|
||||
0.00000 0.00000 12.00000
|
||||
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1
|
||||
865 3
|
||||
|
||||
qqq
|
||||
-0.1022 0.5410 0.0000 0.0000
|
||||
0.5410 -2.5883 0.0000 0.0000
|
||||
0.0000 0.0000 0.2297 0.2861
|
||||
0.0000 0.0000 0.2861 0.3565
|
||||
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 0
|
||||
3 indv= 3 ang. mom= 1
|
||||
4 indv= 3 ang. mom= 1
|
||||
5 indv= 3 ang. mom= 1
|
||||
6 indv= 4 ang. mom= 1
|
||||
7 indv= 4 ang. mom= 1
|
||||
8 indv= 4 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.4798 -1.3236 0.0000 0.0000
|
||||
-1.3236 2.2757 0.0000 0.0000
|
||||
0.0000 0.0000 0.6278 0.8512
|
||||
0.0000 0.0000 0.8512 1.1500
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
reading restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file read in 0.023 sec.
|
||||
|
||||
|
||||
formf: eself= 28.72384
|
||||
formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
|
||||
formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
|
||||
Delta V(G=0): 0.021817Ry, 0.593660eV
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
51 0.01090 0.0 1.2 -31.68184 -31.68184 -31.68183 -31.67093 0.0000 0.0000 0.0000 0.0000
|
||||
52 0.01513 0.0 8.3 -31.69149 -31.69149 -31.69141 -31.67628 0.0000 0.0000 0.0000 0.0000
|
||||
53 0.01855 0.0 15.0 -31.70187 -31.70187 -31.70172 -31.68318 0.0000 0.0000 0.0000 0.0000
|
||||
54 0.02080 0.0 17.8 -31.71219 -31.71219 -31.71202 -31.69121 0.0000 0.0000 0.0000 0.0000
|
||||
55 0.02179 0.0 16.6 -31.72182 -31.72182 -31.72166 -31.69987 0.0000 0.0000 0.0000 0.0000
|
||||
56 0.02156 0.0 13.4 -31.73034 -31.73034 -31.73021 -31.70865 0.0000 0.0000 0.0000 0.0000
|
||||
57 0.02031 0.0 9.9 -31.73750 -31.73750 -31.73741 -31.71710 0.0000 0.0000 0.0000 0.0000
|
||||
58 0.01829 0.0 7.2 -31.74321 -31.74321 -31.74314 -31.72486 0.0000 0.0000 0.0000 0.0000
|
||||
59 0.01578 0.0 5.5 -31.74752 -31.74752 -31.74746 -31.73168 0.0000 0.0000 0.0000 0.0000
|
||||
60 0.01307 0.0 4.7 -31.75056 -31.75056 -31.75051 -31.73745 0.0000 0.0000 0.0000 0.0000
|
||||
61 0.01038 0.0 4.4 -31.75255 -31.75255 -31.75250 -31.74212 0.0000 0.0000 0.0000 0.0000
|
||||
62 0.00792 0.0 4.2 -31.75372 -31.75372 -31.75368 -31.74576 0.0000 0.0000 0.0000 0.0000
|
||||
63 0.00578 0.0 4.0 -31.75431 -31.75431 -31.75427 -31.74848 0.0000 0.0000 0.0000 0.0000
|
||||
64 0.00404 0.0 3.6 -31.75450 -31.75450 -31.75447 -31.75043 0.0000 0.0000 0.0000 0.0000
|
||||
65 0.00268 0.0 2.9 -31.75447 -31.75447 -31.75444 -31.75176 0.0000 0.0000 0.0000 0.0000
|
||||
66 0.00169 0.0 2.2 -31.75434 -31.75434 -31.75431 -31.75263 0.0000 0.0000 0.0000 0.0000
|
||||
67 0.00101 0.0 1.5 -31.75418 -31.75418 -31.75417 -31.75316 0.0000 0.0000 0.0000 0.0000
|
||||
68 0.00058 0.0 0.9 -31.75406 -31.75406 -31.75405 -31.75347 0.0000 0.0000 0.0000 0.0000
|
||||
69 0.00034 0.0 0.5 -31.75399 -31.75399 -31.75399 -31.75365 0.0000 0.0000 0.0000 0.0000
|
||||
70 0.00022 0.0 0.3 -31.75399 -31.75399 -31.75399 -31.75377 0.0000 0.0000 0.0000 0.0000
|
||||
71 0.00019 0.0 0.3 -31.75405 -31.75405 -31.75405 -31.75385 0.0000 0.0000 0.0000 0.0000
|
||||
72 0.00021 0.0 0.2 -31.75414 -31.75414 -31.75414 -31.75393 0.0000 0.0000 0.0000 0.0000
|
||||
73 0.00024 0.0 0.2 -31.75427 -31.75427 -31.75426 -31.75403 0.0000 0.0000 0.0000 0.0000
|
||||
74 0.00027 0.0 0.2 -31.75440 -31.75440 -31.75440 -31.75413 0.0000 0.0000 0.0000 0.0000
|
||||
75 0.00029 0.0 0.2 -31.75453 -31.75453 -31.75453 -31.75424 0.0000 0.0000 0.0000 0.0000
|
||||
76 0.00029 0.0 0.2 -31.75465 -31.75465 -31.75465 -31.75436 0.0000 0.0000 0.0000 0.0000
|
||||
77 0.00028 0.0 0.2 -31.75476 -31.75476 -31.75476 -31.75448 0.0000 0.0000 0.0000 0.0000
|
||||
78 0.00026 0.0 0.1 -31.75484 -31.75484 -31.75484 -31.75458 0.0000 0.0000 0.0000 0.0000
|
||||
79 0.00023 0.0 0.1 -31.75491 -31.75491 -31.75491 -31.75468 0.0000 0.0000 0.0000 0.0000
|
||||
80 0.00020 0.0 0.1 -31.75496 -31.75496 -31.75496 -31.75477 0.0000 0.0000 0.0000 0.0000
|
||||
81 0.00016 0.0 0.0 -31.75500 -31.75500 -31.75500 -31.75484 0.0000 0.0000 0.0000 0.0000
|
||||
82 0.00013 0.0 0.0 -31.75502 -31.75502 -31.75502 -31.75490 0.0000 0.0000 0.0000 0.0000
|
||||
83 0.00010 0.0 0.0 -31.75504 -31.75504 -31.75504 -31.75494 0.0000 0.0000 0.0000 0.0000
|
||||
84 0.00007 0.0 0.0 -31.75505 -31.75505 -31.75505 -31.75497 0.0000 0.0000 0.0000 0.0000
|
||||
85 0.00005 0.0 0.0 -31.75505 -31.75505 -31.75505 -31.75500 0.0000 0.0000 0.0000 0.0000
|
||||
86 0.00004 0.0 0.0 -31.75506 -31.75506 -31.75506 -31.75502 0.0000 0.0000 0.0000 0.0000
|
||||
87 0.00003 0.0 0.0 -31.75506 -31.75506 -31.75506 -31.75503 0.0000 0.0000 0.0000 0.0000
|
||||
88 0.00002 0.0 0.0 -31.75506 -31.75506 -31.75506 -31.75504 0.0000 0.0000 0.0000 0.0000
|
||||
89 0.00001 0.0 0.0 -31.75506 -31.75506 -31.75506 -31.75505 0.0000 0.0000 0.0000 0.0000
|
||||
90 0.00001 0.0 0.0 -31.75506 -31.75506 -31.75506 -31.75505 0.0000 0.0000 0.0000 0.0000
|
||||
91 0.00001 0.0 0.0 -31.75506 -31.75506 -31.75506 -31.75505 0.0000 0.0000 0.0000 0.0000
|
||||
92 0.00001 0.0 0.0 -31.75507 -31.75507 -31.75507 -31.75506 0.0000 0.0000 0.0000 0.0000
|
||||
93 0.00001 0.0 0.0 -31.75507 -31.75507 -31.75507 -31.75506 0.0000 0.0000 0.0000 0.0000
|
||||
94 0.00001 0.0 0.0 -31.75507 -31.75507 -31.75507 -31.75506 0.0000 0.0000 0.0000 0.0000
|
||||
95 0.00001 0.0 0.0 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
|
||||
96 0.00001 0.0 0.0 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
|
||||
97 0.00000 0.0 0.0 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
|
||||
98 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75507 0.0000 0.0000 0.0000 0.0000
|
||||
99 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75507 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 100
|
||||
|
||||
from rhoofr: total integrated electronic density
|
||||
spin up
|
||||
in g-space = 7.000000 in r-space = 7.000000
|
||||
spin down
|
||||
in g-space = 5.000000 in r-space = 5.000000
|
||||
|
||||
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
||||
|
||||
|
||||
total energy = -31.75508 Hartree a.u.
|
||||
kinetic energy = 13.24604 Hartree a.u.
|
||||
electrostatic energy = -28.34910 Hartree a.u.
|
||||
esr = 0.29863 Hartree a.u.
|
||||
eself = 28.72384 Hartree a.u.
|
||||
pseudopotential energy = -16.77580 Hartree a.u.
|
||||
n-l pseudopotential energy = 6.92577 Hartree a.u.
|
||||
exchange-correlation energy = -6.80200 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-32.46 -20.58 -13.29 -13.22 -13.22 -6.98 -6.98
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 2
|
||||
|
||||
-31.16 -18.71 -12.41 -11.25 -11.25
|
||||
|
||||
Allocated memory (kb) = 101288
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.2075
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000000
|
||||
|
||||
Total stress (GPa)
|
||||
-0.22113873 0.00108025 0.00100046
|
||||
0.00108025 -0.22015493 -0.00044943
|
||||
0.00100048 -0.00044943 -0.23163564
|
||||
ATOMIC_POSITIONS
|
||||
O 0.326124E+01 0.228721E+01 0.515218E+01
|
||||
O 0.325938E+01 0.228728E+01 0.749006E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.876983E-07 -0.610732E-08 -0.918990E-06
|
||||
O -0.876983E-07 0.610732E-08 0.918990E-06
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.374375E-03 0.184207E-03 -0.311182E-03
|
||||
O 0.398052E-03 0.168481E-03 0.199904E-03
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0001
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
100 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75507 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file written in 0.103 sec.
|
||||
|
||||
101 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75507 0.0000 0.0000 0.0000 0.0000
|
||||
102 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
103 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
104 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
105 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
106 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
107 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
108 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
109 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
110 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
111 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
112 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
113 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
114 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
115 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
116 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
117 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
118 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
||||
MAIN: 0.786423D-07 0.1D-05 0.455039D-08 0.1D-07 0.000000D+00 0.1D-02
|
||||
MAIN: convergence achieved for system relaxation
|
||||
|
||||
* Physical Quantities at step: 119
|
||||
|
||||
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
||||
|
||||
|
||||
total energy = -31.75508 Hartree a.u.
|
||||
kinetic energy = 13.24572 Hartree a.u.
|
||||
electrostatic energy = -28.34933 Hartree a.u.
|
||||
esr = 0.29839 Hartree a.u.
|
||||
eself = 28.72384 Hartree a.u.
|
||||
pseudopotential energy = -16.77523 Hartree a.u.
|
||||
n-l pseudopotential energy = 6.92563 Hartree a.u.
|
||||
exchange-correlation energy = -6.80186 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-32.45 -20.58 -13.29 -13.22 -13.22 -6.98 -6.98
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 2
|
||||
|
||||
-31.16 -18.71 -12.41 -11.24 -11.24
|
||||
|
||||
Allocated memory (kb) = 101288
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.2075
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000000
|
||||
|
||||
Total stress (GPa)
|
||||
-0.22275979 0.00022193 -0.00016638
|
||||
0.00022193 -0.22125617 0.00008162
|
||||
-0.00016637 0.00008162 -0.23929775
|
||||
ATOMIC_POSITIONS
|
||||
O 0.326124E+01 0.228721E+01 0.515205E+01
|
||||
O 0.325938E+01 0.228728E+01 0.749019E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O -0.132098E-07 0.121974E-08 -0.387461E-06
|
||||
O 0.132098E-07 -0.121974E-08 0.387461E-06
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.381533E-03 0.180671E-03 -0.972393E-04
|
||||
O 0.380566E-03 0.183504E-03 0.252993E-03
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0001
|
||||
119 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file written in 0.106 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.48844 0.00310 (AU)
|
||||
ekin : 13.33626 13.25538 (AU)
|
||||
epot : -50.42891 -51.93641 (AU)
|
||||
total energy : -30.35806 -31.75002 (AU)
|
||||
temperature : 1.06117 1.83013 (K )
|
||||
enthalpy : -30.35806 -31.75002 (AU)
|
||||
econs : -30.35805 -31.75001 (AU)
|
||||
pressure : 5.06440 -0.07819 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
initialize : 4.99s CPU 0.51s WALL ( 1 calls)
|
||||
main_loop : 334.33s CPU 39.80s WALL ( 69 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 327.35s CPU 39.22s WALL ( 69 calls)
|
||||
ortho : 1.69s CPU 0.14s WALL ( 69 calls)
|
||||
updatc : 0.16s CPU 0.01s WALL ( 69 calls)
|
||||
strucf : 0.02s CPU 0.00s WALL ( 70 calls)
|
||||
calbec : 0.01s CPU 0.00s WALL ( 70 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 90.35s CPU 7.81s WALL ( 69 calls)
|
||||
vofrho : 195.72s CPU 27.64s WALL ( 69 calls)
|
||||
dforce : 10.24s CPU 0.89s WALL ( 414 calls)
|
||||
calphi : 0.09s CPU 0.01s WALL ( 69 calls)
|
||||
newd : 28.32s CPU 2.64s WALL ( 69 calls)
|
||||
nlfl : 0.01s CPU 0.00s WALL ( 69 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.11s CPU 0.01s WALL ( 138 calls)
|
||||
rsg : 0.15s CPU 0.02s WALL ( 138 calls)
|
||||
rhoset : 0.14s CPU 0.01s WALL ( 138 calls)
|
||||
sigset : 0.10s CPU 0.01s WALL ( 138 calls)
|
||||
tauset : 0.14s CPU 0.01s WALL ( 138 calls)
|
||||
|
||||
Small boxes:
|
||||
rhov : 7.43s CPU 0.65s WALL ( 69 calls)
|
||||
fftb : 19.06s CPU 1.66s WALL ( 4348 calls)
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.27s CPU 0.02s WALL ( 139 calls)
|
||||
nlfq : 1.50s CPU 0.12s WALL ( 69 calls)
|
||||
nlsm1 : 1.01s CPU 0.08s WALL ( 208 calls)
|
||||
nlsm2 : 1.46s CPU 0.12s WALL ( 69 calls)
|
||||
fft : 65.06s CPU 5.65s WALL ( 1587 calls)
|
||||
ffts : 2.57s CPU 0.22s WALL ( 138 calls)
|
||||
fftw : 10.58s CPU 0.91s WALL ( 1242 calls)
|
||||
fft_scatter : 25.36s CPU 2.23s WALL ( 2967 calls)
|
||||
betagx : 2.84s CPU 0.24s WALL ( 1 calls)
|
||||
qradx : 1.48s CPU 0.13s WALL ( 1 calls)
|
||||
nlinit : 4.79s CPU 0.43s WALL ( 1 calls)
|
||||
init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
newnlinit : 0.16s CPU 0.04s WALL ( 1 calls)
|
||||
from_restart : 0.14s CPU 0.01s WALL ( 1 calls)
|
||||
ortho_iter : 0.11s CPU 0.01s WALL ( 138 calls)
|
||||
|
||||
|
||||
CP : 5m40.87s CPU 0m40.56s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:25:49 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,398 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:25:49
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/o2-us-para-pbe.in3
|
||||
|
||||
Job Title: O2 Crystal
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.pbe-rrkjus.UPF
|
||||
file type is UPF v.1
|
||||
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = 1 restart
|
||||
Number of MD Steps = 10
|
||||
Print out every 10 MD Steps
|
||||
Reads from unit = 53
|
||||
Writes to unit = 53
|
||||
MD Simulation time step = 12.00
|
||||
Electronic fictitious mass (emass) = 900.00
|
||||
emass cut-off = 2.80
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 4432.73 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
|
||||
Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
|
||||
NOTA BENE: refg, mmx = 0.050000 5760
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
|
||||
Electron dynamics with newton equations
|
||||
Electron dynamics : the temperature is not controlled
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Local Spin Density calculation
|
||||
Number of Electron = 12
|
||||
Spins up = 7, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
||||
Spins down = 5, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND WANG
|
||||
Using Generalized Gradient Corrections with
|
||||
Exchange functional: PERDEW BURKE ERNZERHOF
|
||||
Correlation functional: PERDEW BURKE ERNZERHOF
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are allowed to move
|
||||
Ions dynamics with newton equations
|
||||
the temperature is computed for 6 degrees of freedom
|
||||
ion dynamics with fricp = 0.0000 and greasp = 1.0000
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
||||
3.260309 2.287244 5.163090
|
||||
3.260309 2.287244 7.479148
|
||||
Ionic position will be re-read from restart file
|
||||
|
||||
All atoms are allowed to move
|
||||
Ionic temperature is not controlled
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Cell parameters will be re-read from restart file
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 2749 1369 349 108671 38401 4801
|
||||
Tot 1375 685 175
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
60 60 60 60 60 60 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
|
||||
Local number of cell to store the grid ( nrxx ) = 216000
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 60
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
45 45 45 45 45 45 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
|
||||
Local number of cell to store the grid ( nrxx ) = 91125
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 45
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
24 24 24 24 24 24 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
|
||||
Local number of cell to store the grid ( nrxx ) = 13824
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
54336 54336 54336 54336.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
19201 19201 19201 19201.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
2401 2401 2401 2401.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 3490 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 14 cell parameters
|
||||
|
||||
12.00000 0.00000 0.00000
|
||||
0.00000 12.00000 0.00000
|
||||
0.00000 0.00000 12.00000
|
||||
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1
|
||||
865 3
|
||||
|
||||
qqq
|
||||
-0.1022 0.5410 0.0000 0.0000
|
||||
0.5410 -2.5883 0.0000 0.0000
|
||||
0.0000 0.0000 0.2297 0.2861
|
||||
0.0000 0.0000 0.2861 0.3565
|
||||
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 0
|
||||
3 indv= 3 ang. mom= 1
|
||||
4 indv= 3 ang. mom= 1
|
||||
5 indv= 3 ang. mom= 1
|
||||
6 indv= 4 ang. mom= 1
|
||||
7 indv= 4 ang. mom= 1
|
||||
8 indv= 4 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.4798 -1.3236 0.0000 0.0000
|
||||
-1.3236 2.2757 0.0000 0.0000
|
||||
0.0000 0.0000 0.6278 0.8512
|
||||
0.0000 0.0000 0.8512 1.1500
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
reading restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file read in 0.023 sec.
|
||||
|
||||
|
||||
formf: eself= 28.72384
|
||||
formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
|
||||
formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
|
||||
Delta V(G=0): 0.021817Ry, 0.593660eV
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
120 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
121 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
122 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
123 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
124 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
125 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
126 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
127 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
128 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 129
|
||||
|
||||
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
||||
|
||||
|
||||
total energy = -31.75508 Hartree a.u.
|
||||
kinetic energy = 13.24555 Hartree a.u.
|
||||
electrostatic energy = -28.34947 Hartree a.u.
|
||||
esr = 0.29825 Hartree a.u.
|
||||
eself = 28.72384 Hartree a.u.
|
||||
pseudopotential energy = -16.77492 Hartree a.u.
|
||||
n-l pseudopotential energy = 6.92555 Hartree a.u.
|
||||
exchange-correlation energy = -6.80179 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-32.45 -20.58 -13.29 -13.22 -13.22 -6.98 -6.98
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 2
|
||||
|
||||
-31.16 -18.71 -12.41 -11.24 -11.24
|
||||
|
||||
Allocated memory (kb) = 100568
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.2075
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000000
|
||||
|
||||
Total stress (GPa)
|
||||
-0.22288679 0.00005714 -0.00012520
|
||||
0.00005714 -0.22141208 -0.00001486
|
||||
-0.00012519 -0.00001486 -0.24394389
|
||||
ATOMIC_POSITIONS
|
||||
O 0.326124E+01 0.228721E+01 0.515197E+01
|
||||
O 0.325938E+01 0.228728E+01 0.749027E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.841553E-08 -0.470942E-08 -0.863439E-06
|
||||
O -0.841553E-08 0.470942E-08 0.863439E-06
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.385384E-03 0.181719E-03 -0.282156E-04
|
||||
O 0.377234E-03 0.181691E-03 0.148757E-03
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0001
|
||||
129 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file written in 0.097 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.45058 0.00000 (AU)
|
||||
ekin : 13.32923 13.24564 (AU)
|
||||
epot : -50.54499 -51.92632 (AU)
|
||||
total energy : -30.46636 -31.75508 (AU)
|
||||
temperature : 0.97901 0.00142 (K )
|
||||
enthalpy : -30.46636 -31.75508 (AU)
|
||||
econs : -30.46635 -31.75508 (AU)
|
||||
pressure : 4.65410 -0.22845 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
initialize : 5.49s CPU 0.51s WALL ( 1 calls)
|
||||
main_loop : 44.49s CPU 5.73s WALL ( 10 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 43.52s CPU 5.65s WALL ( 10 calls)
|
||||
ortho : 0.24s CPU 0.02s WALL ( 10 calls)
|
||||
updatc : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
strucf : 0.01s CPU 0.00s WALL ( 11 calls)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 11 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 12.87s CPU 1.12s WALL ( 10 calls)
|
||||
vofrho : 25.19s CPU 3.99s WALL ( 10 calls)
|
||||
dforce : 1.47s CPU 0.13s WALL ( 60 calls)
|
||||
calphi : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
newd : 3.64s CPU 0.38s WALL ( 10 calls)
|
||||
nlfl : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.01s CPU 0.00s WALL ( 20 calls)
|
||||
rsg : 0.05s CPU 0.00s WALL ( 20 calls)
|
||||
rhoset : 0.03s CPU 0.00s WALL ( 20 calls)
|
||||
sigset : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
tauset : 0.01s CPU 0.00s WALL ( 20 calls)
|
||||
|
||||
Small boxes:
|
||||
rhov : 1.03s CPU 0.09s WALL ( 10 calls)
|
||||
fftb : 2.60s CPU 0.24s WALL ( 631 calls)
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.01s CPU 0.00s WALL ( 21 calls)
|
||||
nlfq : 0.24s CPU 0.02s WALL ( 10 calls)
|
||||
nlsm1 : 0.14s CPU 0.01s WALL ( 31 calls)
|
||||
nlsm2 : 0.24s CPU 0.02s WALL ( 10 calls)
|
||||
fft : 9.62s CPU 0.82s WALL ( 230 calls)
|
||||
ffts : 0.39s CPU 0.03s WALL ( 20 calls)
|
||||
fftw : 1.63s CPU 0.14s WALL ( 180 calls)
|
||||
fft_scatter : 3.54s CPU 0.30s WALL ( 430 calls)
|
||||
betagx : 2.81s CPU 0.24s WALL ( 1 calls)
|
||||
qradx : 1.51s CPU 0.13s WALL ( 1 calls)
|
||||
nlinit : 5.05s CPU 0.43s WALL ( 1 calls)
|
||||
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
newnlinit : 0.40s CPU 0.04s WALL ( 1 calls)
|
||||
from_restart : 0.11s CPU 0.01s WALL ( 1 calls)
|
||||
ortho_iter : 0.01s CPU 0.00s WALL ( 20 calls)
|
||||
|
||||
|
||||
CP : 50.71s CPU 6.38s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:25:56 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,447 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:25:56
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/o2-us-para-pbe.in4
|
||||
|
||||
Job Title: O2 Crystal
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.pbe-rrkjus.UPF
|
||||
file type is UPF v.1
|
||||
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = 1 restart
|
||||
Number of MD Steps = 50
|
||||
Print out every 10 MD Steps
|
||||
Reads from unit = 53
|
||||
Writes to unit = 53
|
||||
MD Simulation time step = 12.00
|
||||
Electronic fictitious mass (emass) = 900.00
|
||||
emass cut-off = 2.80
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 4432.73 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
|
||||
Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
|
||||
NOTA BENE: refg, mmx = 0.050000 5760
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
|
||||
verlet algorithm for electron dynamics
|
||||
with friction frice = 0.1000 , grease = 1.0000
|
||||
Electron dynamics : the temperature is not controlled
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Local Spin Density calculation
|
||||
Number of Electron = 12
|
||||
Spins up = 7, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
||||
Spins down = 5, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND WANG
|
||||
Using Generalized Gradient Corrections with
|
||||
Exchange functional: PERDEW BURKE ERNZERHOF
|
||||
Correlation functional: PERDEW BURKE ERNZERHOF
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are not allowed to move
|
||||
Initial random displacement of ionic coordinates
|
||||
specie amplitude
|
||||
1 0.600000
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
||||
3.260309 2.287244 5.163090
|
||||
3.260309 2.287244 7.479148
|
||||
Ionic position will be re-read from restart file
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Cell parameters will be re-read from restart file
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 2749 1369 349 108671 38401 4801
|
||||
Tot 1375 685 175
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
60 60 60 60 60 60 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
|
||||
Local number of cell to store the grid ( nrxx ) = 216000
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 60
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
45 45 45 45 45 45 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
|
||||
Local number of cell to store the grid ( nrxx ) = 91125
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 45
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
24 24 24 24 24 24 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
|
||||
Local number of cell to store the grid ( nrxx ) = 13824
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
54336 54336 54336 54336.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
19201 19201 19201 19201.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
2401 2401 2401 2401.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 3490 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 14 cell parameters
|
||||
|
||||
12.00000 0.00000 0.00000
|
||||
0.00000 12.00000 0.00000
|
||||
0.00000 0.00000 12.00000
|
||||
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1
|
||||
865 3
|
||||
|
||||
qqq
|
||||
-0.1022 0.5410 0.0000 0.0000
|
||||
0.5410 -2.5883 0.0000 0.0000
|
||||
0.0000 0.0000 0.2297 0.2861
|
||||
0.0000 0.0000 0.2861 0.3565
|
||||
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 0
|
||||
3 indv= 3 ang. mom= 1
|
||||
4 indv= 3 ang. mom= 1
|
||||
5 indv= 3 ang. mom= 1
|
||||
6 indv= 4 ang. mom= 1
|
||||
7 indv= 4 ang. mom= 1
|
||||
8 indv= 4 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.4798 -1.3236 0.0000 0.0000
|
||||
-1.3236 2.2757 0.0000 0.0000
|
||||
0.0000 0.0000 0.6278 0.8512
|
||||
0.0000 0.0000 0.8512 1.1500
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
reading restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file read in 0.023 sec.
|
||||
|
||||
|
||||
|
||||
Randomization of SCALED ionic coordinates
|
||||
Species 1 atoms = 2
|
||||
Old Positions New Positions
|
||||
0.271770 0.190601 0.429330 0.264796 0.180868 0.450973
|
||||
0.271615 0.190607 0.624190 0.283074 0.193179 0.621881
|
||||
|
||||
formf: eself= 28.72384
|
||||
formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
|
||||
formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
|
||||
Delta V(G=0): 0.021817Ry, 0.593660eV
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
130 0.10008 0.0 0.0 -30.89223 -30.89223 -30.89223 -30.79215 0.0000 0.0000 0.0000 0.0000
|
||||
131 0.25320 0.0 0.0 -31.26485 -31.26485 -31.26485 -31.01165 0.0000 0.0000 0.0000 0.0000
|
||||
132 0.33908 0.0 0.0 -31.52016 -31.52016 -31.52016 -31.18108 0.0000 0.0000 0.0000 0.0000
|
||||
133 0.33598 0.0 0.0 -31.65628 -31.65628 -31.65628 -31.32030 0.0000 0.0000 0.0000 0.0000
|
||||
134 0.23626 0.0 0.0 -31.66278 -31.66278 -31.66278 -31.42652 0.0000 0.0000 0.0000 0.0000
|
||||
135 0.12363 0.0 0.0 -31.61216 -31.61216 -31.61216 -31.48852 0.0000 0.0000 0.0000 0.0000
|
||||
136 0.05707 0.0 0.0 -31.57683 -31.57683 -31.57683 -31.51976 0.0000 0.0000 0.0000 0.0000
|
||||
137 0.04401 0.0 0.0 -31.58481 -31.58481 -31.58481 -31.54079 0.0000 0.0000 0.0000 0.0000
|
||||
138 0.05798 0.0 0.0 -31.62264 -31.62264 -31.62264 -31.56465 0.0000 0.0000 0.0000 0.0000
|
||||
139 0.06932 0.0 0.0 -31.66210 -31.66210 -31.66210 -31.59278 0.0000 0.0000 0.0000 0.0000
|
||||
140 0.06475 0.0 0.0 -31.68476 -31.68476 -31.68476 -31.62001 0.0000 0.0000 0.0000 0.0000
|
||||
141 0.04839 0.0 0.0 -31.68987 -31.68987 -31.68987 -31.64149 0.0000 0.0000 0.0000 0.0000
|
||||
142 0.03101 0.0 0.0 -31.68710 -31.68710 -31.68710 -31.65608 0.0000 0.0000 0.0000 0.0000
|
||||
143 0.01989 0.0 0.0 -31.68556 -31.68556 -31.68556 -31.66567 0.0000 0.0000 0.0000 0.0000
|
||||
144 0.01570 0.0 0.0 -31.68857 -31.68857 -31.68857 -31.67287 0.0000 0.0000 0.0000 0.0000
|
||||
145 0.01522 0.0 0.0 -31.69461 -31.69461 -31.69461 -31.67939 0.0000 0.0000 0.0000 0.0000
|
||||
146 0.01509 0.0 0.0 -31.70080 -31.70080 -31.70080 -31.68571 0.0000 0.0000 0.0000 0.0000
|
||||
147 0.01369 0.0 0.0 -31.70524 -31.70524 -31.70524 -31.69155 0.0000 0.0000 0.0000 0.0000
|
||||
148 0.01109 0.0 0.0 -31.70753 -31.70753 -31.70753 -31.69644 0.0000 0.0000 0.0000 0.0000
|
||||
149 0.00818 0.0 0.0 -31.70834 -31.70834 -31.70834 -31.70016 0.0000 0.0000 0.0000 0.0000
|
||||
150 0.00581 0.0 0.0 -31.70865 -31.70865 -31.70865 -31.70284 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file written in 0.107 sec.
|
||||
|
||||
151 0.00437 0.0 0.0 -31.70919 -31.70919 -31.70919 -31.70483 0.0000 0.0000 0.0000 0.0000
|
||||
152 0.00371 0.0 0.0 -31.71017 -31.71017 -31.71017 -31.70646 0.0000 0.0000 0.0000 0.0000
|
||||
153 0.00343 0.0 0.0 -31.71137 -31.71137 -31.71137 -31.70793 0.0000 0.0000 0.0000 0.0000
|
||||
154 0.00314 0.0 0.0 -31.71242 -31.71242 -31.71242 -31.70928 0.0000 0.0000 0.0000 0.0000
|
||||
155 0.00266 0.0 0.0 -31.71310 -31.71310 -31.71310 -31.71044 0.0000 0.0000 0.0000 0.0000
|
||||
156 0.00206 0.0 0.0 -31.71342 -31.71342 -31.71342 -31.71136 0.0000 0.0000 0.0000 0.0000
|
||||
157 0.00152 0.0 0.0 -31.71356 -31.71356 -31.71356 -31.71205 0.0000 0.0000 0.0000 0.0000
|
||||
158 0.00114 0.0 0.0 -31.71371 -31.71371 -31.71371 -31.71257 0.0000 0.0000 0.0000 0.0000
|
||||
159 0.00093 0.0 0.0 -31.71391 -31.71391 -31.71391 -31.71298 0.0000 0.0000 0.0000 0.0000
|
||||
160 0.00081 0.0 0.0 -31.71415 -31.71415 -31.71415 -31.71334 0.0000 0.0000 0.0000 0.0000
|
||||
161 0.00071 0.0 0.0 -31.71436 -31.71436 -31.71436 -31.71365 0.0000 0.0000 0.0000 0.0000
|
||||
162 0.00060 0.0 0.0 -31.71451 -31.71451 -31.71451 -31.71391 0.0000 0.0000 0.0000 0.0000
|
||||
163 0.00050 0.0 0.0 -31.71462 -31.71462 -31.71462 -31.71412 0.0000 0.0000 0.0000 0.0000
|
||||
164 0.00040 0.0 0.0 -31.71471 -31.71471 -31.71471 -31.71430 0.0000 0.0000 0.0000 0.0000
|
||||
165 0.00033 0.0 0.0 -31.71478 -31.71478 -31.71478 -31.71445 0.0000 0.0000 0.0000 0.0000
|
||||
166 0.00026 0.0 0.0 -31.71482 -31.71482 -31.71482 -31.71456 0.0000 0.0000 0.0000 0.0000
|
||||
167 0.00019 0.0 0.0 -31.71485 -31.71485 -31.71485 -31.71465 0.0000 0.0000 0.0000 0.0000
|
||||
168 0.00015 0.0 0.0 -31.71487 -31.71487 -31.71487 -31.71472 0.0000 0.0000 0.0000 0.0000
|
||||
169 0.00012 0.0 0.0 -31.71489 -31.71489 -31.71489 -31.71477 0.0000 0.0000 0.0000 0.0000
|
||||
170 0.00011 0.0 0.0 -31.71493 -31.71493 -31.71493 -31.71482 0.0000 0.0000 0.0000 0.0000
|
||||
171 0.00011 0.0 0.0 -31.71497 -31.71497 -31.71497 -31.71487 0.0000 0.0000 0.0000 0.0000
|
||||
172 0.00009 0.0 0.0 -31.71500 -31.71500 -31.71500 -31.71491 0.0000 0.0000 0.0000 0.0000
|
||||
173 0.00007 0.0 0.0 -31.71501 -31.71501 -31.71501 -31.71494 0.0000 0.0000 0.0000 0.0000
|
||||
174 0.00005 0.0 0.0 -31.71501 -31.71501 -31.71501 -31.71496 0.0000 0.0000 0.0000 0.0000
|
||||
175 0.00004 0.0 0.0 -31.71501 -31.71501 -31.71501 -31.71498 0.0000 0.0000 0.0000 0.0000
|
||||
176 0.00003 0.0 0.0 -31.71502 -31.71502 -31.71502 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
177 0.00003 0.0 0.0 -31.71503 -31.71503 -31.71503 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
178 0.00002 0.0 0.0 -31.71504 -31.71504 -31.71504 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 179
|
||||
|
||||
Spin contamination: s(s+1)= 2.00 (Slater) 2.02 (Becke) 2.00 (expected)
|
||||
|
||||
|
||||
total energy = -31.71504 Hartree a.u.
|
||||
kinetic energy = 13.56263 Hartree a.u.
|
||||
electrostatic energy = -27.97173 Hartree a.u.
|
||||
esr = 0.67290 Hartree a.u.
|
||||
eself = 28.72384 Hartree a.u.
|
||||
pseudopotential energy = -17.49169 Hartree a.u.
|
||||
n-l pseudopotential energy = 7.13014 Hartree a.u.
|
||||
exchange-correlation energy = -6.94440 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-35.91 -19.34 -14.73 -14.72 -13.62 -5.74 -5.74
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 2
|
||||
|
||||
-34.72 -17.51 -12.76 -12.76 -12.64
|
||||
|
||||
Allocated memory (kb) = 100568
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.2075
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.016027
|
||||
|
||||
Total stress (GPa)
|
||||
-0.08199414 0.10351267 1.30014358
|
||||
0.10351267 -0.16241301 0.87031388
|
||||
1.30014262 0.87031323 12.07808178
|
||||
ATOMIC_POSITIONS
|
||||
O 0.317755E+01 0.217042E+01 0.541168E+01
|
||||
O 0.339688E+01 0.231814E+01 0.746257E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.323537E-06 0.144899E-06 -0.849514E-06
|
||||
O 0.303998E-06 0.154140E-06 0.948704E-06
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O -0.398802E-01 -0.262716E-01 -0.350960E+00
|
||||
O 0.387758E-01 0.267950E-01 0.351659E+00
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0351
|
||||
179 0.00002 0.0 0.0 -31.71504 -31.71504 -31.71504 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file written in 0.100 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.33529 0.03786 (AU)
|
||||
ekin : 13.40010 13.58293 (AU)
|
||||
epot : -51.05467 -52.36964 (AU)
|
||||
total energy : -30.80214 -31.66847 (AU)
|
||||
temperature : 0.70555 0.00000 (K )
|
||||
enthalpy : -30.80214 -31.66847 (AU)
|
||||
econs : -30.80213 -31.66847 (AU)
|
||||
pressure : 4.50010 4.10278 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
initialize : 5.69s CPU 0.52s WALL ( 1 calls)
|
||||
main_loop : 237.60s CPU 28.61s WALL ( 50 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 232.36s CPU 28.17s WALL ( 50 calls)
|
||||
ortho : 1.29s CPU 0.11s WALL ( 50 calls)
|
||||
updatc : 0.07s CPU 0.01s WALL ( 50 calls)
|
||||
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
calbec : 0.01s CPU 0.00s WALL ( 51 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 64.46s CPU 5.57s WALL ( 50 calls)
|
||||
vofrho : 137.97s CPU 19.83s WALL ( 50 calls)
|
||||
dforce : 8.03s CPU 0.70s WALL ( 300 calls)
|
||||
calphi : 0.10s CPU 0.01s WALL ( 50 calls)
|
||||
newd : 20.01s CPU 1.91s WALL ( 50 calls)
|
||||
nlfl : 0.01s CPU 0.00s WALL ( 50 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.12s CPU 0.01s WALL ( 100 calls)
|
||||
rsg : 0.15s CPU 0.01s WALL ( 100 calls)
|
||||
rhoset : 0.17s CPU 0.01s WALL ( 100 calls)
|
||||
sigset : 0.06s CPU 0.01s WALL ( 100 calls)
|
||||
tauset : 0.06s CPU 0.01s WALL ( 100 calls)
|
||||
|
||||
Small boxes:
|
||||
rhov : 5.18s CPU 0.45s WALL ( 50 calls)
|
||||
fftb : 12.88s CPU 1.19s WALL ( 3102 calls)
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.07s CPU 0.01s WALL ( 51 calls)
|
||||
nlfq : 1.13s CPU 0.09s WALL ( 50 calls)
|
||||
nlsm1 : 0.71s CPU 0.06s WALL ( 151 calls)
|
||||
nlsm2 : 1.08s CPU 0.09s WALL ( 50 calls)
|
||||
fft : 48.52s CPU 4.20s WALL ( 1150 calls)
|
||||
ffts : 2.12s CPU 0.18s WALL ( 100 calls)
|
||||
fftw : 8.73s CPU 0.75s WALL ( 900 calls)
|
||||
fft_scatter : 18.28s CPU 1.63s WALL ( 2150 calls)
|
||||
betagx : 2.84s CPU 0.24s WALL ( 1 calls)
|
||||
qradx : 1.49s CPU 0.13s WALL ( 1 calls)
|
||||
nlinit : 5.25s CPU 0.45s WALL ( 1 calls)
|
||||
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
newnlinit : 0.43s CPU 0.04s WALL ( 1 calls)
|
||||
from_restart : 0.13s CPU 0.01s WALL ( 1 calls)
|
||||
ortho_iter : 0.12s CPU 0.01s WALL ( 100 calls)
|
||||
|
||||
|
||||
CP : 4m 5.59s CPU 0m29.38s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:26:25 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,566 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:26:26
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/o2-us-para-pbe.in5
|
||||
|
||||
Job Title: O2 Crystal
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.pbe-rrkjus.UPF
|
||||
file type is UPF v.1
|
||||
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = 1 restart
|
||||
Number of MD Steps = 100
|
||||
Print out every 10 MD Steps
|
||||
Reads from unit = 53
|
||||
Writes to unit = 53
|
||||
MD Simulation time step = 12.00
|
||||
Electronic fictitious mass (emass) = 900.00
|
||||
emass cut-off = 2.80
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 4432.73 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
|
||||
Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
|
||||
NOTA BENE: refg, mmx = 0.050000 5760
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
|
||||
Electron dynamics with newton equations
|
||||
Electron dynamics : the temperature is not controlled
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Local Spin Density calculation
|
||||
Number of Electron = 12
|
||||
Spins up = 7, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
||||
Spins down = 5, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND WANG
|
||||
Using Generalized Gradient Corrections with
|
||||
Exchange functional: PERDEW BURKE ERNZERHOF
|
||||
Correlation functional: PERDEW BURKE ERNZERHOF
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are allowed to move
|
||||
Ions dynamics with newton equations
|
||||
the temperature is computed for 6 degrees of freedom
|
||||
ion dynamics with fricp = 0.0000 and greasp = 1.0000
|
||||
Zero initial momentum for ions
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
||||
3.260309 2.287244 5.163090
|
||||
3.260309 2.287244 7.479148
|
||||
Ionic position will be re-read from restart file
|
||||
|
||||
All atoms are allowed to move
|
||||
Ionic temperature is not controlled
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Cell parameters will be re-read from restart file
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 2749 1369 349 108671 38401 4801
|
||||
Tot 1375 685 175
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
60 60 60 60 60 60 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
|
||||
Local number of cell to store the grid ( nrxx ) = 216000
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 60
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
45 45 45 45 45 45 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
|
||||
Local number of cell to store the grid ( nrxx ) = 91125
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 45
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
24 24 24 24 24 24 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
|
||||
Local number of cell to store the grid ( nrxx ) = 13824
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
54336 54336 54336 54336.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
19201 19201 19201 19201.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
2401 2401 2401 2401.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 3490 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 14 cell parameters
|
||||
|
||||
12.00000 0.00000 0.00000
|
||||
0.00000 12.00000 0.00000
|
||||
0.00000 0.00000 12.00000
|
||||
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1
|
||||
865 3
|
||||
|
||||
qqq
|
||||
-0.1022 0.5410 0.0000 0.0000
|
||||
0.5410 -2.5883 0.0000 0.0000
|
||||
0.0000 0.0000 0.2297 0.2861
|
||||
0.0000 0.0000 0.2861 0.3565
|
||||
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 0
|
||||
3 indv= 3 ang. mom= 1
|
||||
4 indv= 3 ang. mom= 1
|
||||
5 indv= 3 ang. mom= 1
|
||||
6 indv= 4 ang. mom= 1
|
||||
7 indv= 4 ang. mom= 1
|
||||
8 indv= 4 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.4798 -1.3236 0.0000 0.0000
|
||||
-1.3236 2.2757 0.0000 0.0000
|
||||
0.0000 0.0000 0.6278 0.8512
|
||||
0.0000 0.0000 0.8512 1.1500
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
reading restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file read in 0.023 sec.
|
||||
|
||||
Ionic velocities set to zero
|
||||
Electronic velocities set to zero
|
||||
|
||||
formf: eself= 28.72384
|
||||
formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
|
||||
formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
|
||||
Delta V(G=0): 0.021817Ry, 0.593660eV
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
180 0.00000 0.0 16.3 -31.71505 -31.71505 -31.71489 -31.71489 0.0000 0.0000 0.0000 0.0000
|
||||
181 0.00002 0.0 135.8 -31.71623 -31.71623 -31.71494 -31.71492 0.0000 0.0000 0.0000 0.0000
|
||||
182 0.00011 0.0 330.6 -31.71819 -31.71819 -31.71505 -31.71494 0.0000 0.0000 0.0000 0.0000
|
||||
183 0.00045 0.0 543.3 -31.72054 -31.72054 -31.71537 -31.71493 0.0000 0.0000 0.0000 0.0000
|
||||
184 0.00136 0.0 727.2 -31.72316 -31.72316 -31.71625 -31.71489 0.0000 0.0000 0.0000 0.0000
|
||||
185 0.00310 0.0 868.5 -31.72621 -31.72621 -31.71796 -31.71486 0.0000 0.0000 0.0000 0.0000
|
||||
186 0.00558 0.0 984.0 -31.72981 -31.72981 -31.72046 -31.71488 0.0000 0.0000 0.0000 0.0000
|
||||
187 0.00830 0.0 1107.3 -31.73375 -31.73375 -31.72323 -31.71494 0.0000 0.0000 0.0000 0.0000
|
||||
188 0.01052 0.0 1273.3 -31.73760 -31.73760 -31.72550 -31.71498 0.0000 0.0000 0.0000 0.0000
|
||||
189 0.01169 0.0 1506.6 -31.74100 -31.74100 -31.72669 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
190 0.01174 0.0 1812.4 -31.74394 -31.74394 -31.72672 -31.71498 0.0000 0.0000 0.0000 0.0000
|
||||
191 0.01102 0.0 2169.1 -31.74660 -31.74660 -31.72600 -31.71498 0.0000 0.0000 0.0000 0.0000
|
||||
192 0.01007 0.0 2527.7 -31.74909 -31.74909 -31.72508 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
193 0.00938 0.0 2824.5 -31.75127 -31.75127 -31.72444 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
194 0.00926 0.0 3004.5 -31.75289 -31.75289 -31.72435 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
195 0.00985 0.0 3044.6 -31.75386 -31.75386 -31.72494 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
196 0.01110 0.0 2962.9 -31.75432 -31.75432 -31.72617 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
197 0.01271 0.0 2809.2 -31.75446 -31.75446 -31.72777 -31.71506 0.0000 0.0000 0.0000 0.0000
|
||||
198 0.01417 0.0 2643.4 -31.75436 -31.75436 -31.72924 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
199 0.01492 0.0 2514.8 -31.75388 -31.75388 -31.72999 -31.71506 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 200
|
||||
|
||||
from rhoofr: total integrated electronic density
|
||||
spin up
|
||||
in g-space = 7.000000 in r-space = 7.000000
|
||||
spin down
|
||||
in g-space = 5.000000 in r-space = 5.000000
|
||||
|
||||
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
||||
|
||||
|
||||
total energy = -31.75292 Hartree a.u.
|
||||
kinetic energy = 13.14992 Hartree a.u.
|
||||
electrostatic energy = -28.40842 Hartree a.u.
|
||||
esr = 0.23853 Hartree a.u.
|
||||
eself = 28.72384 Hartree a.u.
|
||||
pseudopotential energy = -16.62108 Hartree a.u.
|
||||
n-l pseudopotential energy = 6.89218 Hartree a.u.
|
||||
exchange-correlation energy = -6.76553 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-31.82 -20.94 -13.29 -13.02 -13.02 -7.34 -7.34
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 2
|
||||
|
||||
-30.49 -19.06 -12.43 -11.03 -11.03
|
||||
|
||||
Allocated memory (kb) = 100568
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.2075
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.016027
|
||||
|
||||
Total stress (GPa)
|
||||
-0.57578704 -0.01285070 -0.05357409
|
||||
-0.01285070 -0.56298980 -0.03183149
|
||||
-0.05357579 -0.03183263 -1.41315973
|
||||
ATOMIC_POSITIONS
|
||||
O 0.315911E+01 0.215804E+01 0.524222E+01
|
||||
O 0.341533E+01 0.233052E+01 0.763203E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O -0.963633E-04 -0.643448E-04 -0.885700E-03
|
||||
O 0.963633E-04 0.643448E-04 0.885700E-03
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.232170E-02 0.166764E-02 0.122466E-01
|
||||
O -0.278263E-02 -0.216024E-02 -0.140364E-01
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 2449.51 0.0252
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
200 0.01461 0.0 2449.5 -31.75292 -31.75292 -31.72965 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file written in 0.108 sec.
|
||||
|
||||
201 0.01329 0.0 2448.3 -31.75155 -31.75155 -31.72829 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
202 0.01136 0.0 2488.7 -31.74999 -31.74999 -31.72634 -31.71498 0.0000 0.0000 0.0000 0.0000
|
||||
203 0.00936 0.0 2531.9 -31.74841 -31.74841 -31.72436 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
204 0.00772 0.0 2533.3 -31.74682 -31.74682 -31.72275 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
205 0.00664 0.0 2458.3 -31.74507 -31.74507 -31.72171 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
206 0.00619 0.0 2295.6 -31.74308 -31.74308 -31.72127 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
207 0.00629 0.0 2062.0 -31.74094 -31.74094 -31.72135 -31.71506 0.0000 0.0000 0.0000 0.0000
|
||||
208 0.00675 0.0 1794.6 -31.73884 -31.73884 -31.72179 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
209 0.00726 0.0 1535.6 -31.73689 -31.73689 -31.72230 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
210 0.00747 0.0 1316.8 -31.73501 -31.73501 -31.72250 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
211 0.00711 0.0 1152.7 -31.73309 -31.73309 -31.72213 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
212 0.00620 0.0 1040.6 -31.73107 -31.73107 -31.72119 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
213 0.00494 0.0 965.7 -31.72908 -31.72908 -31.71991 -31.71497 0.0000 0.0000 0.0000 0.0000
|
||||
214 0.00368 0.0 906.1 -31.72726 -31.72726 -31.71865 -31.71496 0.0000 0.0000 0.0000 0.0000
|
||||
215 0.00269 0.0 839.2 -31.72564 -31.72564 -31.71767 -31.71498 0.0000 0.0000 0.0000 0.0000
|
||||
216 0.00205 0.0 748.4 -31.72417 -31.72417 -31.71706 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
217 0.00174 0.0 629.6 -31.72274 -31.72274 -31.71676 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
218 0.00167 0.0 492.7 -31.72136 -31.72136 -31.71668 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
219 0.00171 0.0 356.2 -31.72010 -31.72010 -31.71672 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
220 0.00176 0.0 238.8 -31.71903 -31.71903 -31.71676 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
221 0.00170 0.0 150.9 -31.71813 -31.71813 -31.71670 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
222 0.00146 0.0 92.7 -31.71733 -31.71733 -31.71645 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
223 0.00109 0.0 57.7 -31.71661 -31.71661 -31.71606 -31.71498 0.0000 0.0000 0.0000 0.0000
|
||||
224 0.00071 0.0 37.2 -31.71603 -31.71603 -31.71568 -31.71497 0.0000 0.0000 0.0000 0.0000
|
||||
225 0.00046 0.0 23.9 -31.71565 -31.71565 -31.71542 -31.71496 0.0000 0.0000 0.0000 0.0000
|
||||
226 0.00040 0.0 13.2 -31.71550 -31.71550 -31.71537 -31.71498 0.0000 0.0000 0.0000 0.0000
|
||||
227 0.00047 0.0 4.0 -31.71550 -31.71550 -31.71546 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
228 0.00059 0.0 0.1 -31.71559 -31.71559 -31.71559 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
229 0.00068 0.0 9.0 -31.71576 -31.71576 -31.71568 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
230 0.00072 0.0 39.4 -31.71609 -31.71609 -31.71572 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
231 0.00072 0.0 95.3 -31.71663 -31.71663 -31.71572 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
232 0.00071 0.0 172.3 -31.71735 -31.71735 -31.71572 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
233 0.00073 0.0 258.7 -31.71820 -31.71820 -31.71574 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
234 0.00087 0.0 341.2 -31.71912 -31.71912 -31.71588 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
235 0.00123 0.0 411.7 -31.72013 -31.72013 -31.71622 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
236 0.00185 0.0 471.0 -31.72132 -31.72132 -31.71684 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
237 0.00269 0.0 528.0 -31.72270 -31.72270 -31.71768 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
238 0.00358 0.0 595.5 -31.72424 -31.72424 -31.71858 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
239 0.00433 0.0 686.8 -31.72586 -31.72586 -31.71934 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
240 0.00481 0.0 811.6 -31.72753 -31.72753 -31.71982 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
241 0.00500 0.0 972.9 -31.72925 -31.72925 -31.72001 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
242 0.00501 0.0 1164.7 -31.73109 -31.73109 -31.72002 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
243 0.00498 0.0 1371.5 -31.73303 -31.73303 -31.72000 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
244 0.00508 0.0 1571.5 -31.73505 -31.73505 -31.72012 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
245 0.00546 0.0 1744.4 -31.73708 -31.73708 -31.72050 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
246 0.00620 0.0 1878.9 -31.73909 -31.73909 -31.72124 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
247 0.00728 0.0 1976.6 -31.74110 -31.74110 -31.72232 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
248 0.00856 0.0 2051.1 -31.74310 -31.74310 -31.72361 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
249 0.00984 0.0 2122.0 -31.74505 -31.74505 -31.72489 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
250 0.01088 0.0 2207.8 -31.74690 -31.74690 -31.72593 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file written in 0.103 sec.
|
||||
|
||||
251 0.01154 0.0 2319.6 -31.74862 -31.74862 -31.72658 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
252 0.01181 0.0 2457.9 -31.75020 -31.75020 -31.72685 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
253 0.01177 0.0 2611.1 -31.75163 -31.75163 -31.72682 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
254 0.01158 0.0 2758.4 -31.75285 -31.75285 -31.72664 -31.71506 0.0000 0.0000 0.0000 0.0000
|
||||
255 0.01140 0.0 2874.5 -31.75378 -31.75378 -31.72647 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
256 0.01137 0.0 2938.1 -31.75436 -31.75436 -31.72645 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
257 0.01156 0.0 2938.5 -31.75456 -31.75456 -31.72664 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
258 0.01194 0.0 2878.6 -31.75438 -31.75438 -31.72703 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
259 0.01236 0.0 2772.6 -31.75380 -31.75380 -31.72746 -31.71510 0.0000 0.0000 0.0000 0.0000
|
||||
260 0.01260 0.0 2639.4 -31.75277 -31.75277 -31.72770 -31.71510 0.0000 0.0000 0.0000 0.0000
|
||||
261 0.01245 0.0 2495.2 -31.75125 -31.75125 -31.72754 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
262 0.01184 0.0 2348.1 -31.74922 -31.74922 -31.72691 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
263 0.01081 0.0 2196.7 -31.74673 -31.74673 -31.72586 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
264 0.00952 0.0 2031.2 -31.74385 -31.74385 -31.72455 -31.71503 0.0000 0.0000 0.0000 0.0000
|
||||
265 0.00816 0.0 1839.2 -31.74065 -31.74065 -31.72318 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
266 0.00686 0.0 1611.7 -31.73718 -31.73718 -31.72187 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
267 0.00570 0.0 1349.2 -31.73352 -31.73352 -31.72070 -31.71500 0.0000 0.0000 0.0000 0.0000
|
||||
268 0.00470 0.0 1063.9 -31.72980 -31.72980 -31.71969 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
269 0.00383 0.0 778.0 -31.72621 -31.72621 -31.71881 -31.71498 0.0000 0.0000 0.0000 0.0000
|
||||
270 0.00304 0.0 516.8 -31.72292 -31.72292 -31.71801 -31.71497 0.0000 0.0000 0.0000 0.0000
|
||||
271 0.00228 0.0 301.3 -31.72009 -31.72009 -31.71723 -31.71495 0.0000 0.0000 0.0000 0.0000
|
||||
272 0.00156 0.0 143.5 -31.71786 -31.71786 -31.71649 -31.71493 0.0000 0.0000 0.0000 0.0000
|
||||
273 0.00097 0.0 45.5 -31.71631 -31.71631 -31.71588 -31.71491 0.0000 0.0000 0.0000 0.0000
|
||||
274 0.00061 0.0 3.1 -31.71554 -31.71554 -31.71551 -31.71490 0.0000 0.0000 0.0000 0.0000
|
||||
275 0.00058 0.0 10.8 -31.71558 -31.71558 -31.71548 -31.71490 0.0000 0.0000 0.0000 0.0000
|
||||
276 0.00091 0.0 65.0 -31.71643 -31.71643 -31.71581 -31.71491 0.0000 0.0000 0.0000 0.0000
|
||||
277 0.00154 0.0 165.9 -31.71803 -31.71803 -31.71646 -31.71492 0.0000 0.0000 0.0000 0.0000
|
||||
278 0.00239 0.0 315.9 -31.72032 -31.72032 -31.71732 -31.71493 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 279
|
||||
|
||||
Spin contamination: s(s+1)= 2.01 (Slater) 2.02 (Becke) 2.00 (expected)
|
||||
|
||||
|
||||
total energy = -31.72322 Hartree a.u.
|
||||
kinetic energy = 13.54170 Hartree a.u.
|
||||
electrostatic energy = -28.02788 Hartree a.u.
|
||||
esr = 0.61960 Hartree a.u.
|
||||
eself = 28.72384 Hartree a.u.
|
||||
pseudopotential energy = -17.37259 Hartree a.u.
|
||||
n-l pseudopotential energy = 7.05737 Hartree a.u.
|
||||
exchange-correlation energy = -6.92182 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-35.44 -19.55 -14.53 -14.53 -13.66 -5.92 -5.91
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 2
|
||||
|
||||
-34.24 -17.71 -12.69 -12.57 -12.57
|
||||
|
||||
Allocated memory (kb) = 100568
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.2075
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.016027
|
||||
|
||||
Total stress (GPa)
|
||||
-0.60810032 0.09602327 1.25715228
|
||||
0.09602327 -0.69508250 0.80181263
|
||||
1.25715120 0.80181192 10.37372765
|
||||
ATOMIC_POSITIONS
|
||||
O 0.317071E+01 0.216922E+01 0.539829E+01
|
||||
O 0.340372E+01 0.231935E+01 0.747596E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O -0.565872E-04 -0.294880E-04 -0.405152E-03
|
||||
O 0.565872E-04 0.294880E-04 0.405152E-03
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O -0.250734E-01 -0.156422E-01 -0.215544E+00
|
||||
O 0.247328E-01 0.162922E-01 0.215930E+00
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 516.43 0.0334
|
||||
279 0.00336 0.0 516.4 -31.72322 -31.72322 -31.71831 -31.71495 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file written in 0.120 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.21724 0.00593 (AU)
|
||||
ekin : 13.32880 13.20117 (AU)
|
||||
epot : -51.34536 -51.86569 (AU)
|
||||
total energy : -31.13595 -31.73347 (AU)
|
||||
temperature : 473.34793 1319.37781 (K )
|
||||
enthalpy : -31.13595 -31.73347 (AU)
|
||||
econs : -31.13145 -31.72093 (AU)
|
||||
pressure : 2.89739 0.02853 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
initialize : 5.65s CPU 0.52s WALL ( 1 calls)
|
||||
main_loop : 475.48s CPU 57.47s WALL ( 100 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 465.67s CPU 56.64s WALL ( 100 calls)
|
||||
ortho : 2.48s CPU 0.21s WALL ( 100 calls)
|
||||
updatc : 0.13s CPU 0.01s WALL ( 100 calls)
|
||||
strucf : 0.05s CPU 0.01s WALL ( 101 calls)
|
||||
calbec : 0.01s CPU 0.00s WALL ( 101 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 130.36s CPU 11.22s WALL ( 100 calls)
|
||||
vofrho : 276.87s CPU 40.03s WALL ( 100 calls)
|
||||
dforce : 14.58s CPU 1.26s WALL ( 600 calls)
|
||||
calphi : 0.27s CPU 0.02s WALL ( 100 calls)
|
||||
newd : 40.17s CPU 3.81s WALL ( 100 calls)
|
||||
nlfl : 0.04s CPU 0.00s WALL ( 100 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.30s CPU 0.02s WALL ( 200 calls)
|
||||
rsg : 0.23s CPU 0.03s WALL ( 200 calls)
|
||||
rhoset : 0.21s CPU 0.02s WALL ( 200 calls)
|
||||
sigset : 0.17s CPU 0.01s WALL ( 200 calls)
|
||||
tauset : 0.20s CPU 0.01s WALL ( 200 calls)
|
||||
|
||||
Small boxes:
|
||||
rhov : 10.60s CPU 0.92s WALL ( 100 calls)
|
||||
fftb : 26.53s CPU 2.45s WALL ( 6301 calls)
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.33s CPU 0.03s WALL ( 201 calls)
|
||||
nlfq : 2.01s CPU 0.18s WALL ( 100 calls)
|
||||
nlsm1 : 1.32s CPU 0.11s WALL ( 301 calls)
|
||||
nlsm2 : 1.95s CPU 0.17s WALL ( 100 calls)
|
||||
fft : 95.21s CPU 8.20s WALL ( 2300 calls)
|
||||
ffts : 3.54s CPU 0.31s WALL ( 200 calls)
|
||||
fftw : 15.17s CPU 1.30s WALL ( 1800 calls)
|
||||
fft_scatter : 36.15s CPU 3.24s WALL ( 4300 calls)
|
||||
betagx : 2.85s CPU 0.24s WALL ( 1 calls)
|
||||
qradx : 1.50s CPU 0.13s WALL ( 1 calls)
|
||||
nlinit : 5.19s CPU 0.45s WALL ( 1 calls)
|
||||
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
newnlinit : 0.42s CPU 0.04s WALL ( 1 calls)
|
||||
from_restart : 0.13s CPU 0.01s WALL ( 1 calls)
|
||||
ortho_iter : 0.30s CPU 0.02s WALL ( 200 calls)
|
||||
|
||||
|
||||
CP : 8m 2.34s CPU 0m58.37s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:27:24 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,559 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:27:25
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/o2-us-para-pbe.in6
|
||||
|
||||
Job Title: O2 Crystal
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.pbe-rrkjus.UPF
|
||||
file type is UPF v.1
|
||||
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = 1 restart
|
||||
Number of MD Steps = 100
|
||||
Print out every 10 MD Steps
|
||||
Reads from unit = 53
|
||||
Writes to unit = 54
|
||||
MD Simulation time step = 12.00
|
||||
Electronic fictitious mass (emass) = 900.00
|
||||
emass cut-off = 2.80
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 4432.73 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
|
||||
Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
|
||||
NOTA BENE: refg, mmx = 0.050000 5760
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
|
||||
Electron dynamics with newton equations
|
||||
Electron dynamics : the temperature is not controlled
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Local Spin Density calculation
|
||||
Number of Electron = 12
|
||||
Spins up = 7, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
||||
Spins down = 5, occupations:
|
||||
1.00 1.00 1.00 1.00 1.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND WANG
|
||||
Using Generalized Gradient Corrections with
|
||||
Exchange functional: PERDEW BURKE ERNZERHOF
|
||||
Correlation functional: PERDEW BURKE ERNZERHOF
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are allowed to move
|
||||
Ions dynamics with newton equations
|
||||
the temperature is computed for 6 degrees of freedom
|
||||
ion dynamics with fricp = 0.0000 and greasp = 1.0000
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
||||
3.260309 2.287244 5.163090
|
||||
3.260309 2.287244 7.479148
|
||||
Ionic position will be re-read from restart file
|
||||
|
||||
All atoms are allowed to move
|
||||
Ionic temperature is not controlled
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Cell parameters will be re-read from restart file
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 2749 1369 349 108671 38401 4801
|
||||
Tot 1375 685 175
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
60 60 60 60 60 60 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
|
||||
Local number of cell to store the grid ( nrxx ) = 216000
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 60
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
45 45 45 45 45 45 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
|
||||
Local number of cell to store the grid ( nrxx ) = 91125
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 45
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
24 24 24 24 24 24 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
|
||||
Local number of cell to store the grid ( nrxx ) = 13824
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
54336 54336 54336 54336.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
19201 19201 19201 19201.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
2401 2401 2401 2401.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 3490 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 14 cell parameters
|
||||
|
||||
12.00000 0.00000 0.00000
|
||||
0.00000 12.00000 0.00000
|
||||
0.00000 0.00000 12.00000
|
||||
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1
|
||||
865 3
|
||||
|
||||
qqq
|
||||
-0.1022 0.5410 0.0000 0.0000
|
||||
0.5410 -2.5883 0.0000 0.0000
|
||||
0.0000 0.0000 0.2297 0.2861
|
||||
0.0000 0.0000 0.2861 0.3565
|
||||
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 0
|
||||
3 indv= 3 ang. mom= 1
|
||||
4 indv= 3 ang. mom= 1
|
||||
5 indv= 3 ang. mom= 1
|
||||
6 indv= 4 ang. mom= 1
|
||||
7 indv= 4 ang. mom= 1
|
||||
8 indv= 4 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.4798 -1.3236 0.0000 0.0000
|
||||
-1.3236 2.2757 0.0000 0.0000
|
||||
0.0000 0.0000 0.6278 0.8512
|
||||
0.0000 0.0000 0.8512 1.1500
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
reading restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_53.save
|
||||
restart file read in 0.023 sec.
|
||||
|
||||
|
||||
formf: eself= 28.72384
|
||||
formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
|
||||
formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
|
||||
Delta V(G=0): 0.021817Ry, 0.593660eV
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
280 0.00435 0.0 763.4 -31.72658 -31.72658 -31.71932 -31.71497 0.0000 0.0000 0.0000 0.0000
|
||||
281 0.00530 0.0 1044.8 -31.73022 -31.73022 -31.72030 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
282 0.00620 0.0 1340.9 -31.73395 -31.73395 -31.72121 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
283 0.00709 0.0 1628.2 -31.73758 -31.73758 -31.72211 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
284 0.00807 0.0 1885.7 -31.74101 -31.74101 -31.72309 -31.71503 0.0000 0.0000 0.0000 0.0000
|
||||
285 0.00918 0.0 2100.8 -31.74418 -31.74418 -31.72422 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
286 0.01039 0.0 2271.4 -31.74703 -31.74703 -31.72545 -31.71506 0.0000 0.0000 0.0000 0.0000
|
||||
287 0.01155 0.0 2404.6 -31.74948 -31.74948 -31.72663 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
288 0.01247 0.0 2512.3 -31.75143 -31.75143 -31.72757 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
289 0.01302 0.0 2605.7 -31.75286 -31.75286 -31.72811 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
290 0.01315 0.0 2691.2 -31.75380 -31.75380 -31.72823 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
291 0.01294 0.0 2767.7 -31.75431 -31.75431 -31.72801 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
292 0.01251 0.0 2827.8 -31.75444 -31.75444 -31.72758 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
293 0.01197 0.0 2860.3 -31.75423 -31.75423 -31.72705 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
294 0.01144 0.0 2854.6 -31.75364 -31.75364 -31.72652 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
295 0.01098 0.0 2804.8 -31.75271 -31.75271 -31.72607 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
296 0.01064 0.0 2712.5 -31.75150 -31.75150 -31.72573 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
297 0.01041 0.0 2586.1 -31.75007 -31.75007 -31.72550 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
298 0.01022 0.0 2438.9 -31.74848 -31.74848 -31.72531 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
299 0.00995 0.0 2284.7 -31.74676 -31.74676 -31.72505 -31.71510 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 300
|
||||
|
||||
from rhoofr: total integrated electronic density
|
||||
spin up
|
||||
in g-space = 7.000000 in r-space = 7.000000
|
||||
spin down
|
||||
in g-space = 5.000000 in r-space = 5.000000
|
||||
|
||||
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
||||
|
||||
|
||||
total energy = -31.74490 Hartree a.u.
|
||||
kinetic energy = 13.08037 Hartree a.u.
|
||||
electrostatic energy = -28.48032 Hartree a.u.
|
||||
esr = 0.16789 Hartree a.u.
|
||||
eself = 28.72384 Hartree a.u.
|
||||
pseudopotential energy = -16.47188 Hartree a.u.
|
||||
n-l pseudopotential energy = 6.85032 Hartree a.u.
|
||||
exchange-correlation energy = -6.72339 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-30.77 -21.44 -13.15 -12.58 -12.58 -7.68 -7.68
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 2
|
||||
|
||||
-29.42 -19.54 -12.33 -10.60 -10.60
|
||||
|
||||
Allocated memory (kb) = 107232
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.2075
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.016027
|
||||
|
||||
Total stress (GPa)
|
||||
-0.44098791 -0.02577175 -0.31419540
|
||||
-0.02577175 -0.41120241 -0.19933181
|
||||
-0.31419730 -0.19933301 -3.57536185
|
||||
ATOMIC_POSITIONS
|
||||
O 0.314384E+01 0.215378E+01 0.518880E+01
|
||||
O 0.343059E+01 0.233479E+01 0.768545E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O -0.106727E-03 -0.608173E-04 -0.824633E-03
|
||||
O 0.106727E-03 0.608173E-04 0.824633E-03
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.849268E-02 0.457656E-02 0.694018E-01
|
||||
O -0.836273E-02 -0.675438E-02 -0.685881E-01
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 2133.97 0.0369
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
300 0.00954 0.0 2134.0 -31.74490 -31.74490 -31.72463 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_54.save
|
||||
restart file written in 0.147 sec.
|
||||
|
||||
301 0.00895 0.0 1992.3 -31.74295 -31.74295 -31.72402 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
302 0.00820 0.0 1859.7 -31.74094 -31.74094 -31.72327 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
303 0.00738 0.0 1732.1 -31.73889 -31.73889 -31.72244 -31.71506 0.0000 0.0000 0.0000 0.0000
|
||||
304 0.00656 0.0 1603.8 -31.73684 -31.73684 -31.72161 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
305 0.00581 0.0 1469.9 -31.73482 -31.73482 -31.72085 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
306 0.00518 0.0 1328.4 -31.73284 -31.73284 -31.72022 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
307 0.00468 0.0 1181.1 -31.73094 -31.73094 -31.71972 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
308 0.00428 0.0 1032.6 -31.72913 -31.72913 -31.71932 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
309 0.00391 0.0 888.9 -31.72740 -31.72740 -31.71895 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
310 0.00351 0.0 755.3 -31.72572 -31.72572 -31.71855 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
311 0.00304 0.0 634.9 -31.72411 -31.72411 -31.71808 -31.71503 0.0000 0.0000 0.0000 0.0000
|
||||
312 0.00255 0.0 528.3 -31.72259 -31.72259 -31.71758 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
313 0.00209 0.0 433.9 -31.72123 -31.72123 -31.71711 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
314 0.00171 0.0 349.3 -31.72005 -31.72005 -31.71673 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
315 0.00141 0.0 272.4 -31.71902 -31.71902 -31.71643 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
316 0.00117 0.0 202.4 -31.71812 -31.71812 -31.71620 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
317 0.00097 0.0 139.9 -31.71733 -31.71733 -31.71600 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
318 0.00081 0.0 87.1 -31.71666 -31.71666 -31.71583 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
319 0.00069 0.0 46.0 -31.71614 -31.71614 -31.71570 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
320 0.00060 0.0 18.2 -31.71580 -31.71580 -31.71562 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
321 0.00054 0.0 3.6 -31.71560 -31.71560 -31.71556 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
322 0.00049 0.0 1.0 -31.71552 -31.71552 -31.71551 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
323 0.00048 0.0 8.6 -31.71558 -31.71558 -31.71549 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
324 0.00053 0.0 25.2 -31.71578 -31.71578 -31.71554 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
325 0.00066 0.0 50.3 -31.71615 -31.71615 -31.71567 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
326 0.00087 0.0 85.1 -31.71670 -31.71670 -31.71589 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
327 0.00113 0.0 131.4 -31.71740 -31.71740 -31.71615 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
328 0.00140 0.0 191.6 -31.71824 -31.71824 -31.71642 -31.71502 0.0000 0.0000 0.0000 0.0000
|
||||
329 0.00165 0.0 267.4 -31.71922 -31.71922 -31.71668 -31.71503 0.0000 0.0000 0.0000 0.0000
|
||||
330 0.00190 0.0 358.5 -31.72034 -31.72034 -31.71693 -31.71503 0.0000 0.0000 0.0000 0.0000
|
||||
331 0.00215 0.0 462.8 -31.72158 -31.72158 -31.71719 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
332 0.00242 0.0 576.1 -31.72293 -31.72293 -31.71746 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
333 0.00274 0.0 693.5 -31.72436 -31.72436 -31.71778 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
334 0.00315 0.0 811.2 -31.72589 -31.72589 -31.71819 -31.71503 0.0000 0.0000 0.0000 0.0000
|
||||
335 0.00370 0.0 927.8 -31.72754 -31.72754 -31.71873 -31.71503 0.0000 0.0000 0.0000 0.0000
|
||||
336 0.00438 0.0 1044.4 -31.72933 -31.72933 -31.71941 -31.71503 0.0000 0.0000 0.0000 0.0000
|
||||
337 0.00514 0.0 1164.7 -31.73124 -31.73124 -31.72018 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
338 0.00588 0.0 1293.0 -31.73322 -31.73322 -31.72093 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
339 0.00654 0.0 1432.9 -31.73520 -31.73520 -31.72159 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
340 0.00708 0.0 1585.4 -31.73719 -31.73719 -31.72213 -31.71506 0.0000 0.0000 0.0000 0.0000
|
||||
341 0.00754 0.0 1748.3 -31.73920 -31.73920 -31.72259 -31.71506 0.0000 0.0000 0.0000 0.0000
|
||||
342 0.00797 0.0 1915.9 -31.74123 -31.74123 -31.72303 -31.71506 0.0000 0.0000 0.0000 0.0000
|
||||
343 0.00841 0.0 2080.3 -31.74325 -31.74325 -31.72349 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
344 0.00891 0.0 2233.3 -31.74520 -31.74520 -31.72399 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
345 0.00945 0.0 2368.3 -31.74703 -31.74703 -31.72453 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
346 0.01007 0.0 2482.3 -31.74873 -31.74873 -31.72515 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
347 0.01074 0.0 2576.0 -31.75030 -31.75030 -31.72582 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
348 0.01141 0.0 2652.6 -31.75170 -31.75170 -31.72650 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
349 0.01200 0.0 2715.9 -31.75291 -31.75291 -31.72710 -31.71511 0.0000 0.0000 0.0000 0.0000
|
||||
350 0.01241 0.0 2768.2 -31.75382 -31.75382 -31.72752 -31.71511 0.0000 0.0000 0.0000 0.0000
|
||||
351 0.01259 0.0 2808.5 -31.75439 -31.75439 -31.72771 -31.71512 0.0000 0.0000 0.0000 0.0000
|
||||
352 0.01256 0.0 2832.0 -31.75458 -31.75458 -31.72767 -31.71511 0.0000 0.0000 0.0000 0.0000
|
||||
353 0.01237 0.0 2831.1 -31.75437 -31.75437 -31.72748 -31.71511 0.0000 0.0000 0.0000 0.0000
|
||||
354 0.01208 0.0 2796.8 -31.75375 -31.75375 -31.72718 -31.71511 0.0000 0.0000 0.0000 0.0000
|
||||
355 0.01171 0.0 2721.5 -31.75267 -31.75267 -31.72681 -31.71510 0.0000 0.0000 0.0000 0.0000
|
||||
356 0.01128 0.0 2601.5 -31.75110 -31.75110 -31.72638 -31.71510 0.0000 0.0000 0.0000 0.0000
|
||||
357 0.01079 0.0 2437.6 -31.74903 -31.74903 -31.72588 -31.71509 0.0000 0.0000 0.0000 0.0000
|
||||
358 0.01021 0.0 2235.4 -31.74653 -31.74653 -31.72529 -31.71508 0.0000 0.0000 0.0000 0.0000
|
||||
359 0.00952 0.0 2003.9 -31.74363 -31.74363 -31.72459 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
360 0.00870 0.0 1753.2 -31.74042 -31.74042 -31.72376 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
361 0.00771 0.0 1492.7 -31.73694 -31.73694 -31.72276 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
362 0.00658 0.0 1230.8 -31.73330 -31.73330 -31.72161 -31.71504 0.0000 0.0000 0.0000 0.0000
|
||||
363 0.00537 0.0 974.6 -31.72964 -31.72964 -31.72038 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
364 0.00417 0.0 731.0 -31.72611 -31.72611 -31.71916 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
365 0.00307 0.0 508.1 -31.72287 -31.72287 -31.71804 -31.71497 0.0000 0.0000 0.0000 0.0000
|
||||
366 0.00213 0.0 314.8 -31.72008 -31.72008 -31.71709 -31.71496 0.0000 0.0000 0.0000 0.0000
|
||||
367 0.00138 0.0 161.0 -31.71785 -31.71785 -31.71632 -31.71494 0.0000 0.0000 0.0000 0.0000
|
||||
368 0.00084 0.0 55.9 -31.71630 -31.71630 -31.71577 -31.71493 0.0000 0.0000 0.0000 0.0000
|
||||
369 0.00055 0.0 5.8 -31.71553 -31.71553 -31.71548 -31.71493 0.0000 0.0000 0.0000 0.0000
|
||||
370 0.00056 0.0 13.0 -31.71560 -31.71560 -31.71548 -31.71492 0.0000 0.0000 0.0000 0.0000
|
||||
371 0.00087 0.0 75.8 -31.71652 -31.71652 -31.71580 -31.71493 0.0000 0.0000 0.0000 0.0000
|
||||
372 0.00149 0.0 188.9 -31.71822 -31.71822 -31.71643 -31.71494 0.0000 0.0000 0.0000 0.0000
|
||||
373 0.00236 0.0 345.8 -31.72060 -31.72060 -31.71731 -31.71495 0.0000 0.0000 0.0000 0.0000
|
||||
374 0.00342 0.0 539.5 -31.72351 -31.72351 -31.71839 -31.71497 0.0000 0.0000 0.0000 0.0000
|
||||
375 0.00458 0.0 764.0 -31.72683 -31.72683 -31.71957 -31.71499 0.0000 0.0000 0.0000 0.0000
|
||||
376 0.00576 0.0 1013.7 -31.73040 -31.73040 -31.72077 -31.71501 0.0000 0.0000 0.0000 0.0000
|
||||
377 0.00687 0.0 1282.2 -31.73409 -31.73409 -31.72190 -31.71503 0.0000 0.0000 0.0000 0.0000
|
||||
378 0.00786 0.0 1560.8 -31.73774 -31.73774 -31.72291 -31.71505 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 379
|
||||
|
||||
Spin contamination: s(s+1)= 2.01 (Slater) 2.02 (Becke) 2.00 (expected)
|
||||
|
||||
|
||||
total energy = -31.74122 Hartree a.u.
|
||||
kinetic energy = 13.43135 Hartree a.u.
|
||||
electrostatic energy = -28.14978 Hartree a.u.
|
||||
esr = 0.49777 Hartree a.u.
|
||||
eself = 28.72384 Hartree a.u.
|
||||
pseudopotential energy = -17.17059 Hartree a.u.
|
||||
n-l pseudopotential energy = 7.03419 Hartree a.u.
|
||||
exchange-correlation energy = -6.88640 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-34.39 -19.77 -14.05 -14.04 -13.50 -6.23 -6.23
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 2
|
||||
|
||||
-33.18 -17.96 -12.56 -12.09 -12.09
|
||||
|
||||
Allocated memory (kb) = 107232
|
||||
|
||||
CELL_PARAMETERS
|
||||
12.00000000 0.00000000 0.00000000
|
||||
0.00000000 12.00000000 0.00000000
|
||||
0.00000000 0.00000000 12.00000000
|
||||
|
||||
System Density [g/cm^3] : 0.2075
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.016027
|
||||
|
||||
Total stress (GPa)
|
||||
-0.20026061 0.07921282 0.99435813
|
||||
0.07921282 -0.29770772 0.54495498
|
||||
0.99435664 0.54495413 7.11037935
|
||||
ATOMIC_POSITIONS
|
||||
O 0.314912E+01 0.216603E+01 0.536378E+01
|
||||
O 0.342531E+01 0.232253E+01 0.751047E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O -0.123350E-03 -0.573613E-04 -0.761637E-03
|
||||
O 0.123350E-03 0.573613E-04 0.761637E-03
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O -0.180763E-01 -0.103548E-01 -0.137370E+00
|
||||
O 0.181319E-01 0.983268E-02 0.137994E+00
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 1837.68 0.0324
|
||||
379 0.00868 0.0 1837.7 -31.74122 -31.74122 -31.72376 -31.71507 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//o2_54.save
|
||||
restart file written in 0.100 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.16157 0.00623 (AU)
|
||||
ekin : 13.29402 13.19699 (AU)
|
||||
epot : -51.48124 -51.86035 (AU)
|
||||
total energy : -31.29382 -31.73427 (AU)
|
||||
temperature : 709.53463 1368.49550 (K )
|
||||
enthalpy : -31.29382 -31.73427 (AU)
|
||||
econs : -31.28708 -31.72127 (AU)
|
||||
pressure : 2.12956 -0.01268 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
initialize : 5.81s CPU 0.54s WALL ( 1 calls)
|
||||
main_loop : 470.12s CPU 56.89s WALL ( 100 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 458.99s CPU 55.95s WALL ( 100 calls)
|
||||
ortho : 2.68s CPU 0.23s WALL ( 100 calls)
|
||||
updatc : 0.17s CPU 0.01s WALL ( 100 calls)
|
||||
strucf : 0.04s CPU 0.01s WALL ( 101 calls)
|
||||
calbec : 0.01s CPU 0.00s WALL ( 101 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 125.77s CPU 10.84s WALL ( 100 calls)
|
||||
vofrho : 273.44s CPU 39.69s WALL ( 100 calls)
|
||||
dforce : 14.69s CPU 1.27s WALL ( 600 calls)
|
||||
calphi : 0.18s CPU 0.02s WALL ( 100 calls)
|
||||
newd : 41.28s CPU 3.81s WALL ( 100 calls)
|
||||
nlfl : 0.03s CPU 0.00s WALL ( 100 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.26s CPU 0.02s WALL ( 200 calls)
|
||||
rsg : 0.35s CPU 0.03s WALL ( 200 calls)
|
||||
rhoset : 0.31s CPU 0.02s WALL ( 200 calls)
|
||||
sigset : 0.13s CPU 0.01s WALL ( 200 calls)
|
||||
tauset : 0.12s CPU 0.01s WALL ( 200 calls)
|
||||
|
||||
Small boxes:
|
||||
rhov : 10.23s CPU 0.90s WALL ( 100 calls)
|
||||
fftb : 26.64s CPU 2.39s WALL ( 6301 calls)
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.31s CPU 0.03s WALL ( 201 calls)
|
||||
nlfq : 2.24s CPU 0.19s WALL ( 100 calls)
|
||||
nlsm1 : 1.44s CPU 0.12s WALL ( 301 calls)
|
||||
nlsm2 : 2.19s CPU 0.19s WALL ( 100 calls)
|
||||
fft : 92.24s CPU 7.95s WALL ( 2300 calls)
|
||||
ffts : 3.42s CPU 0.31s WALL ( 200 calls)
|
||||
fftw : 15.55s CPU 1.33s WALL ( 1800 calls)
|
||||
fft_scatter : 34.56s CPU 3.03s WALL ( 4300 calls)
|
||||
betagx : 2.81s CPU 0.24s WALL ( 1 calls)
|
||||
qradx : 1.48s CPU 0.12s WALL ( 1 calls)
|
||||
nlinit : 5.35s CPU 0.46s WALL ( 1 calls)
|
||||
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
newnlinit : 0.40s CPU 0.04s WALL ( 1 calls)
|
||||
from_restart : 0.13s CPU 0.01s WALL ( 1 calls)
|
||||
ortho_iter : 0.26s CPU 0.02s WALL ( 200 calls)
|
||||
|
||||
|
||||
CP : 7m59.15s CPU 0m57.75s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:28:22 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,63 +0,0 @@
|
|||
&CONTROL
|
||||
title = ' Silicon vbc',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'from_scratch',
|
||||
ndr = 50,
|
||||
ndw = 50,
|
||||
nstep = 200,
|
||||
iprint = 100,
|
||||
isave = 100,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 12.0d0,
|
||||
etot_conv_thr = 1.d-10,
|
||||
prefix = 'si'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
celldm(1) = 10.6,
|
||||
celldm(2) = 1.0,
|
||||
celldm(3) = 1.0,
|
||||
celldm(4) = 0.0,
|
||||
celldm(5) = 0.0,
|
||||
celldm(6) = 0.0,
|
||||
nat = 8,
|
||||
ntyp = 1,
|
||||
nbnd = 16,
|
||||
ecutwfc = 16.0,
|
||||
ecfixed = 12.0,
|
||||
qcutz = 12.0,
|
||||
q2sigma = 4.0,
|
||||
nr1b= 12, nr2b = 12, nr3b = 12,
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
emass = 800.d0,
|
||||
emass_cutoff = 2.0d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'damp',
|
||||
electron_damping = 0.1,
|
||||
electron_velocities = 'zero',
|
||||
ortho_max = 30
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_dynamics = 'none',
|
||||
ion_radius(1) = 0.8d0,
|
||||
/
|
||||
|
||||
|
||||
ATOMIC_SPECIES
|
||||
Si 28.08 Si.pz-vbc.UPF
|
||||
|
||||
ATOMIC_POSITIONS (crystal)
|
||||
Si 0.00000 0.00000 0.00000
|
||||
Si 0.00000 0.50000 0.50000
|
||||
Si 0.50000 0.00000 0.50000
|
||||
Si 0.50000 0.50000 0.00000
|
||||
Si 0.25000 0.25000 0.25000
|
||||
Si 0.25000 0.75000 0.75000
|
||||
Si 0.75000 0.25000 0.75000
|
||||
Si 0.75000 0.75000 0.25000
|
||||
|
|
@ -1,65 +0,0 @@
|
|||
&CONTROL
|
||||
title = ' Silicon vbc',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'restart',
|
||||
ndr = 50,
|
||||
ndw = 50,
|
||||
nstep = 50,
|
||||
iprint = 50,
|
||||
isave = 50,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 12.0d0,
|
||||
etot_conv_thr = 1.d-10,
|
||||
prefix = 'si'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
celldm(1) = 10.6,
|
||||
celldm(2) = 1.0,
|
||||
celldm(3) = 1.0,
|
||||
celldm(4) = 0.0,
|
||||
celldm(5) = 0.0,
|
||||
celldm(6) = 0.0,
|
||||
nat = 8,
|
||||
ntyp = 1,
|
||||
nbnd = 16,
|
||||
ecutwfc = 16.0,
|
||||
ecfixed = 12.0,
|
||||
qcutz = 12.0,
|
||||
q2sigma = 4.0,
|
||||
nr1b= 12, nr2b = 12, nr3b = 12,
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
emass = 800.d0,
|
||||
emass_cutoff = 2.0d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'damp',
|
||||
electron_damping = 0.1,
|
||||
electron_velocities = 'zero',
|
||||
ortho_max = 30
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_dynamics = 'none',
|
||||
tranp(1) = .true.
|
||||
amprp(1) = 0.1
|
||||
ion_radius(1) = 0.8d0,
|
||||
/
|
||||
|
||||
|
||||
ATOMIC_SPECIES
|
||||
Si 28.08 Si.pz-vbc.UPF
|
||||
|
||||
ATOMIC_POSITIONS (crystal)
|
||||
Si 0.00000 0.00000 0.00000
|
||||
Si 0.00000 0.50000 0.50000
|
||||
Si 0.50000 0.00000 0.50000
|
||||
Si 0.50000 0.50000 0.00000
|
||||
Si 0.25000 0.25000 0.25000
|
||||
Si 0.25000 0.75000 0.75000
|
||||
Si 0.75000 0.25000 0.75000
|
||||
Si 0.75000 0.75000 0.25000
|
||||
|
|
@ -1,62 +0,0 @@
|
|||
&CONTROL
|
||||
title = ' Silicon vbc',
|
||||
calculation = 'cp',
|
||||
restart_mode = 'restart',
|
||||
ndr = 50,
|
||||
ndw = 50,
|
||||
nstep = 1000,
|
||||
iprint = 100,
|
||||
isave = 1000,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 10.0d0,
|
||||
etot_conv_thr = 1.d-10,
|
||||
prefix = 'si'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
celldm(1) = 10.6,
|
||||
celldm(2) = 1.0,
|
||||
celldm(3) = 1.0,
|
||||
celldm(4) = 0.0,
|
||||
celldm(5) = 0.0,
|
||||
celldm(6) = 0.0,
|
||||
nat = 8,
|
||||
ntyp = 1,
|
||||
nbnd = 16,
|
||||
ecutwfc = 16.0,
|
||||
ecfixed = 12.0,
|
||||
qcutz = 12.0,
|
||||
q2sigma = 4.0,
|
||||
nr1b= 12, nr2b = 12, nr3b = 12,
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
emass = 800.d0,
|
||||
emass_cutoff = 2.0d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'verlet',
|
||||
electron_velocities = 'zero',
|
||||
ortho_max = 30
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_dynamics = 'verlet',
|
||||
ion_radius(1) = 0.8d0,
|
||||
ion_velocities = 'zero',
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
Si 28.08 Si.pz-vbc.UPF
|
||||
|
||||
ATOMIC_POSITIONS (crystal)
|
||||
Si 0.00000 0.00000 0.00000
|
||||
Si 0.00000 0.50000 0.50000
|
||||
Si 0.50000 0.00000 0.50000
|
||||
Si 0.50000 0.50000 0.00000
|
||||
Si 0.25000 0.25000 0.25000
|
||||
Si 0.25000 0.75000 0.75000
|
||||
Si 0.75000 0.25000 0.75000
|
||||
Si 0.75000 0.75000 0.25000
|
||||
|
|
@ -1,586 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:31: 4
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/si-vbc-lda.in1
|
||||
|
||||
Job Title: Silicon vbc
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/Si.pz-vbc.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = -1 from_scratch
|
||||
Number of MD Steps = 200
|
||||
Print out every 100 MD Steps
|
||||
Reads from unit = 50
|
||||
Writes to unit = 50
|
||||
MD Simulation time step = 12.00
|
||||
Electronic fictitious mass (emass) = 800.00
|
||||
emass cut-off = 2.00
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 31117.79 [AU]
|
||||
ibrav = 14
|
||||
alat = 10.60000000
|
||||
a1 = 10.60000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 10.60000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 10.60000000
|
||||
|
||||
b1 = 0.09433962 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.09433962 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.09433962
|
||||
omega = 1191.01600000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
|
||||
Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
|
||||
modified kinetic energy functional, with parameters:
|
||||
ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
|
||||
NOTA BENE: refg, mmx = 0.050000 1536
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
|
||||
verlet algorithm for electron dynamics
|
||||
with friction frice = 0.1000 , grease = 1.0000
|
||||
Electron dynamics : the temperature is not controlled
|
||||
initial random displacement of el. coordinates with amplitude= 0.020000
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Number of Electron = 32, of States = 16
|
||||
Occupation numbers :
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND ZUNGER
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are not allowed to move
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
|
||||
0.000000 0.000000 0.000000
|
||||
0.000000 5.300000 5.300000
|
||||
5.300000 0.000000 5.300000
|
||||
5.300000 5.300000 0.000000
|
||||
2.650000 2.650000 2.650000
|
||||
2.650000 7.950000 7.950000
|
||||
7.950000 2.650000 7.950000
|
||||
7.950000 7.950000 2.650000
|
||||
Ionic position read from input file
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 577 577 145 10395 10395 1309
|
||||
Tot 289 289 73
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
27 27 27 27 27 27 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
|
||||
Local number of cell to store the grid ( nrxx ) = 19683
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 27
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
27 27 27 27 27 27 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
|
||||
Local number of cell to store the grid ( nrxx ) = 19683
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 27
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
12 12 12 12 12 12 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
|
||||
Local number of cell to store the grid ( nrxx ) = 1728
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
5198 5198 5198 5198.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
5198 5198 5198 5198.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
655 655 655 655.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 448 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00001 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 1
|
||||
3 indv= 2 ang. mom= 1
|
||||
4 indv= 2 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.7619 0.0000
|
||||
0.0000 1.8417
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
|
||||
Wave Initialization: random initial wave-functions
|
||||
Occupation number from init
|
||||
nbnd = 16
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00
|
||||
|
||||
formf: eself= 63.83076
|
||||
formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
|
||||
formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
|
||||
Delta V(G=0): 0.054021Ry, 1.469977eV
|
||||
|
||||
from rhoofr: total integrated electronic density
|
||||
in g-space = 32.000000 in r-space = 32.000000
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
1 3.78232 0.0 0.0 -2.13372 -2.13372 -2.13372 1.64861 0.0000 0.0000 0.0000 0.0000
|
||||
2 9.24217 0.0 0.0 -10.84451 -10.84451 -10.84451 -1.60233 0.0000 0.0000 0.0000 0.0000
|
||||
3 12.12531 0.0 0.0 -18.50826 -18.50826 -18.50826 -6.38294 0.0000 0.0000 0.0000 0.0000
|
||||
4 10.51954 0.0 0.0 -21.23112 -21.23112 -21.23112 -10.71157 0.0000 0.0000 0.0000 0.0000
|
||||
5 7.03133 0.0 0.0 -20.76106 -20.76106 -20.76106 -13.72973 0.0000 0.0000 0.0000 0.0000
|
||||
6 4.91522 0.0 0.0 -20.80028 -20.80028 -20.80028 -15.88506 0.0000 0.0000 0.0000 0.0000
|
||||
7 4.80544 0.0 0.0 -22.75928 -22.75928 -22.75928 -17.95383 0.0000 0.0000 0.0000 0.0000
|
||||
8 5.21157 0.0 0.0 -25.38337 -25.38337 -25.38337 -20.17180 0.0000 0.0000 0.0000 0.0000
|
||||
9 4.79259 0.0 0.0 -27.00932 -27.00932 -27.00932 -22.21673 0.0000 0.0000 0.0000 0.0000
|
||||
10 3.61555 0.0 0.0 -27.39173 -27.39173 -27.39173 -23.77618 0.0000 0.0000 0.0000 0.0000
|
||||
11 2.55442 0.0 0.0 -27.45911 -27.45911 -27.45911 -24.90469 0.0000 0.0000 0.0000 0.0000
|
||||
12 2.08157 0.0 0.0 -27.92101 -27.92101 -27.92101 -25.83944 0.0000 0.0000 0.0000 0.0000
|
||||
13 1.94273 0.0 0.0 -28.64713 -28.64713 -28.64713 -26.70440 0.0000 0.0000 0.0000 0.0000
|
||||
14 1.72192 0.0 0.0 -29.18132 -29.18132 -29.18132 -27.45940 0.0000 0.0000 0.0000 0.0000
|
||||
15 1.34197 0.0 0.0 -29.38508 -29.38508 -29.38508 -28.04311 0.0000 0.0000 0.0000 0.0000
|
||||
16 1.00104 0.0 0.0 -29.47981 -29.47981 -29.47981 -28.47877 0.0000 0.0000 0.0000 0.0000
|
||||
17 0.84028 0.0 0.0 -29.68464 -29.68464 -29.68464 -28.84435 0.0000 0.0000 0.0000 0.0000
|
||||
18 0.80065 0.0 0.0 -29.99110 -29.99110 -29.99110 -29.19045 0.0000 0.0000 0.0000 0.0000
|
||||
19 0.74684 0.0 0.0 -30.25804 -30.25804 -30.25804 -29.51120 0.0000 0.0000 0.0000 0.0000
|
||||
20 0.62784 0.0 0.0 -30.40877 -30.40877 -30.40877 -29.78094 0.0000 0.0000 0.0000 0.0000
|
||||
21 0.49186 0.0 0.0 -30.48640 -30.48640 -30.48640 -29.99454 0.0000 0.0000 0.0000 0.0000
|
||||
22 0.39483 0.0 0.0 -30.56314 -30.56314 -30.56314 -30.16830 0.0000 0.0000 0.0000 0.0000
|
||||
23 0.33997 0.0 0.0 -30.65804 -30.65804 -30.65804 -30.31807 0.0000 0.0000 0.0000 0.0000
|
||||
24 0.29815 0.0 0.0 -30.74627 -30.74627 -30.74627 -30.44812 0.0000 0.0000 0.0000 0.0000
|
||||
25 0.25203 0.0 0.0 -30.80925 -30.80925 -30.80925 -30.55722 0.0000 0.0000 0.0000 0.0000
|
||||
26 0.20667 0.0 0.0 -30.85355 -30.85355 -30.85355 -30.64688 0.0000 0.0000 0.0000 0.0000
|
||||
27 0.17102 0.0 0.0 -30.89287 -30.89287 -30.89287 -30.72185 0.0000 0.0000 0.0000 0.0000
|
||||
28 0.14399 0.0 0.0 -30.92962 -30.92962 -30.92962 -30.78562 0.0000 0.0000 0.0000 0.0000
|
||||
29 0.11885 0.0 0.0 -30.95744 -30.95744 -30.95744 -30.83859 0.0000 0.0000 0.0000 0.0000
|
||||
30 0.09326 0.0 0.0 -30.97357 -30.97357 -30.97357 -30.88031 0.0000 0.0000 0.0000 0.0000
|
||||
31 0.07089 0.0 0.0 -30.98302 -30.98302 -30.98302 -30.91213 0.0000 0.0000 0.0000 0.0000
|
||||
32 0.05537 0.0 0.0 -30.99234 -30.99234 -30.99234 -30.93697 0.0000 0.0000 0.0000 0.0000
|
||||
33 0.04594 0.0 0.0 -31.00340 -31.00340 -31.00340 -30.95746 0.0000 0.0000 0.0000 0.0000
|
||||
34 0.03914 0.0 0.0 -31.01388 -31.01388 -31.01388 -30.97474 0.0000 0.0000 0.0000 0.0000
|
||||
35 0.03261 0.0 0.0 -31.02165 -31.02165 -31.02165 -30.98904 0.0000 0.0000 0.0000 0.0000
|
||||
36 0.02646 0.0 0.0 -31.02706 -31.02706 -31.02706 -31.00059 0.0000 0.0000 0.0000 0.0000
|
||||
37 0.02176 0.0 0.0 -31.03182 -31.03182 -31.03182 -31.01006 0.0000 0.0000 0.0000 0.0000
|
||||
38 0.01883 0.0 0.0 -31.03699 -31.03699 -31.03699 -31.01816 0.0000 0.0000 0.0000 0.0000
|
||||
39 0.01701 0.0 0.0 -31.04241 -31.04241 -31.04241 -31.02540 0.0000 0.0000 0.0000 0.0000
|
||||
40 0.01550 0.0 0.0 -31.04744 -31.04744 -31.04744 -31.03195 0.0000 0.0000 0.0000 0.0000
|
||||
41 0.01390 0.0 0.0 -31.05172 -31.05172 -31.05172 -31.03783 0.0000 0.0000 0.0000 0.0000
|
||||
42 0.01222 0.0 0.0 -31.05525 -31.05525 -31.05525 -31.04303 0.0000 0.0000 0.0000 0.0000
|
||||
43 0.01055 0.0 0.0 -31.05813 -31.05813 -31.05813 -31.04758 0.0000 0.0000 0.0000 0.0000
|
||||
44 0.00898 0.0 0.0 -31.06045 -31.06045 -31.06045 -31.05147 0.0000 0.0000 0.0000 0.0000
|
||||
45 0.00757 0.0 0.0 -31.06233 -31.06233 -31.06233 -31.05475 0.0000 0.0000 0.0000 0.0000
|
||||
46 0.00637 0.0 0.0 -31.06390 -31.06390 -31.06390 -31.05752 0.0000 0.0000 0.0000 0.0000
|
||||
47 0.00541 0.0 0.0 -31.06528 -31.06528 -31.06528 -31.05987 0.0000 0.0000 0.0000 0.0000
|
||||
48 0.00465 0.0 0.0 -31.06653 -31.06653 -31.06653 -31.06188 0.0000 0.0000 0.0000 0.0000
|
||||
49 0.00403 0.0 0.0 -31.06763 -31.06763 -31.06763 -31.06361 0.0000 0.0000 0.0000 0.0000
|
||||
50 0.00350 0.0 0.0 -31.06861 -31.06861 -31.06861 -31.06511 0.0000 0.0000 0.0000 0.0000
|
||||
51 0.00307 0.0 0.0 -31.06949 -31.06949 -31.06949 -31.06642 0.0000 0.0000 0.0000 0.0000
|
||||
52 0.00272 0.0 0.0 -31.07029 -31.07029 -31.07029 -31.06757 0.0000 0.0000 0.0000 0.0000
|
||||
53 0.00244 0.0 0.0 -31.07104 -31.07104 -31.07104 -31.06860 0.0000 0.0000 0.0000 0.0000
|
||||
54 0.00222 0.0 0.0 -31.07175 -31.07175 -31.07175 -31.06953 0.0000 0.0000 0.0000 0.0000
|
||||
55 0.00206 0.0 0.0 -31.07244 -31.07244 -31.07244 -31.07038 0.0000 0.0000 0.0000 0.0000
|
||||
56 0.00192 0.0 0.0 -31.07311 -31.07311 -31.07311 -31.07118 0.0000 0.0000 0.0000 0.0000
|
||||
57 0.00180 0.0 0.0 -31.07373 -31.07373 -31.07373 -31.07193 0.0000 0.0000 0.0000 0.0000
|
||||
58 0.00168 0.0 0.0 -31.07430 -31.07430 -31.07430 -31.07262 0.0000 0.0000 0.0000 0.0000
|
||||
59 0.00156 0.0 0.0 -31.07483 -31.07483 -31.07483 -31.07327 0.0000 0.0000 0.0000 0.0000
|
||||
60 0.00145 0.0 0.0 -31.07532 -31.07532 -31.07532 -31.07387 0.0000 0.0000 0.0000 0.0000
|
||||
61 0.00136 0.0 0.0 -31.07578 -31.07578 -31.07578 -31.07443 0.0000 0.0000 0.0000 0.0000
|
||||
62 0.00128 0.0 0.0 -31.07624 -31.07624 -31.07624 -31.07495 0.0000 0.0000 0.0000 0.0000
|
||||
63 0.00123 0.0 0.0 -31.07668 -31.07668 -31.07668 -31.07546 0.0000 0.0000 0.0000 0.0000
|
||||
64 0.00119 0.0 0.0 -31.07713 -31.07713 -31.07713 -31.07594 0.0000 0.0000 0.0000 0.0000
|
||||
65 0.00116 0.0 0.0 -31.07757 -31.07757 -31.07757 -31.07641 0.0000 0.0000 0.0000 0.0000
|
||||
66 0.00115 0.0 0.0 -31.07802 -31.07802 -31.07802 -31.07687 0.0000 0.0000 0.0000 0.0000
|
||||
67 0.00115 0.0 0.0 -31.07848 -31.07848 -31.07848 -31.07733 0.0000 0.0000 0.0000 0.0000
|
||||
68 0.00116 0.0 0.0 -31.07895 -31.07895 -31.07895 -31.07779 0.0000 0.0000 0.0000 0.0000
|
||||
69 0.00117 0.0 0.0 -31.07943 -31.07943 -31.07943 -31.07826 0.0000 0.0000 0.0000 0.0000
|
||||
70 0.00119 0.0 0.0 -31.07992 -31.07992 -31.07992 -31.07873 0.0000 0.0000 0.0000 0.0000
|
||||
71 0.00122 0.0 0.0 -31.08044 -31.08044 -31.08044 -31.07921 0.0000 0.0000 0.0000 0.0000
|
||||
72 0.00127 0.0 0.0 -31.08097 -31.08097 -31.08097 -31.07971 0.0000 0.0000 0.0000 0.0000
|
||||
73 0.00131 0.0 0.0 -31.08154 -31.08154 -31.08154 -31.08022 0.0000 0.0000 0.0000 0.0000
|
||||
74 0.00137 0.0 0.0 -31.08213 -31.08213 -31.08213 -31.08076 0.0000 0.0000 0.0000 0.0000
|
||||
75 0.00143 0.0 0.0 -31.08275 -31.08275 -31.08275 -31.08132 0.0000 0.0000 0.0000 0.0000
|
||||
76 0.00150 0.0 0.0 -31.08341 -31.08341 -31.08341 -31.08191 0.0000 0.0000 0.0000 0.0000
|
||||
77 0.00158 0.0 0.0 -31.08411 -31.08411 -31.08411 -31.08252 0.0000 0.0000 0.0000 0.0000
|
||||
78 0.00167 0.0 0.0 -31.08484 -31.08484 -31.08484 -31.08317 0.0000 0.0000 0.0000 0.0000
|
||||
79 0.00177 0.0 0.0 -31.08563 -31.08563 -31.08563 -31.08386 0.0000 0.0000 0.0000 0.0000
|
||||
80 0.00187 0.0 0.0 -31.08646 -31.08646 -31.08646 -31.08459 0.0000 0.0000 0.0000 0.0000
|
||||
81 0.00198 0.0 0.0 -31.08734 -31.08734 -31.08734 -31.08536 0.0000 0.0000 0.0000 0.0000
|
||||
82 0.00211 0.0 0.0 -31.08828 -31.08828 -31.08828 -31.08617 0.0000 0.0000 0.0000 0.0000
|
||||
83 0.00224 0.0 0.0 -31.08928 -31.08928 -31.08928 -31.08704 0.0000 0.0000 0.0000 0.0000
|
||||
84 0.00237 0.0 0.0 -31.09033 -31.09033 -31.09033 -31.08796 0.0000 0.0000 0.0000 0.0000
|
||||
85 0.00252 0.0 0.0 -31.09146 -31.09146 -31.09146 -31.08894 0.0000 0.0000 0.0000 0.0000
|
||||
86 0.00267 0.0 0.0 -31.09264 -31.09264 -31.09264 -31.08998 0.0000 0.0000 0.0000 0.0000
|
||||
87 0.00282 0.0 0.0 -31.09390 -31.09390 -31.09390 -31.09107 0.0000 0.0000 0.0000 0.0000
|
||||
88 0.00299 0.0 0.0 -31.09522 -31.09522 -31.09522 -31.09223 0.0000 0.0000 0.0000 0.0000
|
||||
89 0.00315 0.0 0.0 -31.09661 -31.09661 -31.09661 -31.09346 0.0000 0.0000 0.0000 0.0000
|
||||
90 0.00332 0.0 0.0 -31.09808 -31.09808 -31.09808 -31.09476 0.0000 0.0000 0.0000 0.0000
|
||||
91 0.00349 0.0 0.0 -31.09961 -31.09961 -31.09961 -31.09612 0.0000 0.0000 0.0000 0.0000
|
||||
92 0.00366 0.0 0.0 -31.10121 -31.10121 -31.10121 -31.09755 0.0000 0.0000 0.0000 0.0000
|
||||
93 0.00383 0.0 0.0 -31.10287 -31.10287 -31.10287 -31.09905 0.0000 0.0000 0.0000 0.0000
|
||||
94 0.00399 0.0 0.0 -31.10460 -31.10460 -31.10460 -31.10061 0.0000 0.0000 0.0000 0.0000
|
||||
95 0.00415 0.0 0.0 -31.10639 -31.10639 -31.10639 -31.10224 0.0000 0.0000 0.0000 0.0000
|
||||
96 0.00430 0.0 0.0 -31.10823 -31.10823 -31.10823 -31.10393 0.0000 0.0000 0.0000 0.0000
|
||||
97 0.00444 0.0 0.0 -31.11011 -31.11011 -31.11011 -31.10568 0.0000 0.0000 0.0000 0.0000
|
||||
98 0.00456 0.0 0.0 -31.11204 -31.11204 -31.11204 -31.10748 0.0000 0.0000 0.0000 0.0000
|
||||
99 0.00467 0.0 0.0 -31.11400 -31.11400 -31.11400 -31.10932 0.0000 0.0000 0.0000 0.0000
|
||||
100 0.00476 0.0 0.0 -31.11598 -31.11598 -31.11598 -31.11121 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//si_50.save
|
||||
restart file written in 0.027 sec.
|
||||
|
||||
101 0.00484 0.0 0.0 -31.11797 -31.11797 -31.11797 -31.11313 0.0000 0.0000 0.0000 0.0000
|
||||
102 0.00489 0.0 0.0 -31.11997 -31.11997 -31.11997 -31.11508 0.0000 0.0000 0.0000 0.0000
|
||||
103 0.00492 0.0 0.0 -31.12196 -31.12196 -31.12196 -31.11704 0.0000 0.0000 0.0000 0.0000
|
||||
104 0.00493 0.0 0.0 -31.12394 -31.12394 -31.12394 -31.11901 0.0000 0.0000 0.0000 0.0000
|
||||
105 0.00491 0.0 0.0 -31.12589 -31.12589 -31.12589 -31.12098 0.0000 0.0000 0.0000 0.0000
|
||||
106 0.00487 0.0 0.0 -31.12781 -31.12781 -31.12781 -31.12294 0.0000 0.0000 0.0000 0.0000
|
||||
107 0.00480 0.0 0.0 -31.12968 -31.12968 -31.12968 -31.12488 0.0000 0.0000 0.0000 0.0000
|
||||
108 0.00471 0.0 0.0 -31.13150 -31.13150 -31.13150 -31.12678 0.0000 0.0000 0.0000 0.0000
|
||||
109 0.00460 0.0 0.0 -31.13325 -31.13325 -31.13325 -31.12865 0.0000 0.0000 0.0000 0.0000
|
||||
110 0.00447 0.0 0.0 -31.13493 -31.13493 -31.13493 -31.13046 0.0000 0.0000 0.0000 0.0000
|
||||
111 0.00432 0.0 0.0 -31.13654 -31.13654 -31.13654 -31.13222 0.0000 0.0000 0.0000 0.0000
|
||||
112 0.00415 0.0 0.0 -31.13807 -31.13807 -31.13807 -31.13392 0.0000 0.0000 0.0000 0.0000
|
||||
113 0.00397 0.0 0.0 -31.13952 -31.13952 -31.13952 -31.13554 0.0000 0.0000 0.0000 0.0000
|
||||
114 0.00378 0.0 0.0 -31.14087 -31.14087 -31.14087 -31.13709 0.0000 0.0000 0.0000 0.0000
|
||||
115 0.00358 0.0 0.0 -31.14214 -31.14214 -31.14214 -31.13857 0.0000 0.0000 0.0000 0.0000
|
||||
116 0.00337 0.0 0.0 -31.14332 -31.14332 -31.14332 -31.13995 0.0000 0.0000 0.0000 0.0000
|
||||
117 0.00316 0.0 0.0 -31.14442 -31.14442 -31.14442 -31.14126 0.0000 0.0000 0.0000 0.0000
|
||||
118 0.00294 0.0 0.0 -31.14542 -31.14542 -31.14542 -31.14248 0.0000 0.0000 0.0000 0.0000
|
||||
119 0.00273 0.0 0.0 -31.14634 -31.14634 -31.14634 -31.14361 0.0000 0.0000 0.0000 0.0000
|
||||
120 0.00252 0.0 0.0 -31.14718 -31.14718 -31.14718 -31.14466 0.0000 0.0000 0.0000 0.0000
|
||||
121 0.00232 0.0 0.0 -31.14795 -31.14795 -31.14795 -31.14563 0.0000 0.0000 0.0000 0.0000
|
||||
122 0.00212 0.0 0.0 -31.14864 -31.14864 -31.14864 -31.14652 0.0000 0.0000 0.0000 0.0000
|
||||
123 0.00193 0.0 0.0 -31.14926 -31.14926 -31.14926 -31.14733 0.0000 0.0000 0.0000 0.0000
|
||||
124 0.00175 0.0 0.0 -31.14981 -31.14981 -31.14981 -31.14806 0.0000 0.0000 0.0000 0.0000
|
||||
125 0.00158 0.0 0.0 -31.15031 -31.15031 -31.15031 -31.14873 0.0000 0.0000 0.0000 0.0000
|
||||
126 0.00142 0.0 0.0 -31.15075 -31.15075 -31.15075 -31.14933 0.0000 0.0000 0.0000 0.0000
|
||||
127 0.00128 0.0 0.0 -31.15114 -31.15114 -31.15114 -31.14987 0.0000 0.0000 0.0000 0.0000
|
||||
128 0.00114 0.0 0.0 -31.15149 -31.15149 -31.15149 -31.15035 0.0000 0.0000 0.0000 0.0000
|
||||
129 0.00101 0.0 0.0 -31.15179 -31.15179 -31.15179 -31.15078 0.0000 0.0000 0.0000 0.0000
|
||||
130 0.00090 0.0 0.0 -31.15206 -31.15206 -31.15206 -31.15116 0.0000 0.0000 0.0000 0.0000
|
||||
131 0.00080 0.0 0.0 -31.15229 -31.15229 -31.15229 -31.15150 0.0000 0.0000 0.0000 0.0000
|
||||
132 0.00070 0.0 0.0 -31.15250 -31.15250 -31.15250 -31.15180 0.0000 0.0000 0.0000 0.0000
|
||||
133 0.00062 0.0 0.0 -31.15268 -31.15268 -31.15268 -31.15206 0.0000 0.0000 0.0000 0.0000
|
||||
134 0.00054 0.0 0.0 -31.15283 -31.15283 -31.15283 -31.15229 0.0000 0.0000 0.0000 0.0000
|
||||
135 0.00047 0.0 0.0 -31.15297 -31.15297 -31.15297 -31.15249 0.0000 0.0000 0.0000 0.0000
|
||||
136 0.00041 0.0 0.0 -31.15308 -31.15308 -31.15308 -31.15267 0.0000 0.0000 0.0000 0.0000
|
||||
137 0.00036 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15282 0.0000 0.0000 0.0000 0.0000
|
||||
138 0.00031 0.0 0.0 -31.15327 -31.15327 -31.15327 -31.15296 0.0000 0.0000 0.0000 0.0000
|
||||
139 0.00027 0.0 0.0 -31.15334 -31.15334 -31.15334 -31.15307 0.0000 0.0000 0.0000 0.0000
|
||||
140 0.00023 0.0 0.0 -31.15341 -31.15341 -31.15341 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
141 0.00020 0.0 0.0 -31.15346 -31.15346 -31.15346 -31.15326 0.0000 0.0000 0.0000 0.0000
|
||||
142 0.00017 0.0 0.0 -31.15351 -31.15351 -31.15351 -31.15334 0.0000 0.0000 0.0000 0.0000
|
||||
143 0.00015 0.0 0.0 -31.15355 -31.15355 -31.15355 -31.15340 0.0000 0.0000 0.0000 0.0000
|
||||
144 0.00013 0.0 0.0 -31.15359 -31.15359 -31.15359 -31.15346 0.0000 0.0000 0.0000 0.0000
|
||||
145 0.00011 0.0 0.0 -31.15362 -31.15362 -31.15362 -31.15350 0.0000 0.0000 0.0000 0.0000
|
||||
146 0.00010 0.0 0.0 -31.15364 -31.15364 -31.15364 -31.15355 0.0000 0.0000 0.0000 0.0000
|
||||
147 0.00008 0.0 0.0 -31.15366 -31.15366 -31.15366 -31.15358 0.0000 0.0000 0.0000 0.0000
|
||||
148 0.00007 0.0 0.0 -31.15368 -31.15368 -31.15368 -31.15361 0.0000 0.0000 0.0000 0.0000
|
||||
149 0.00006 0.0 0.0 -31.15370 -31.15370 -31.15370 -31.15364 0.0000 0.0000 0.0000 0.0000
|
||||
150 0.00005 0.0 0.0 -31.15371 -31.15371 -31.15371 -31.15366 0.0000 0.0000 0.0000 0.0000
|
||||
151 0.00004 0.0 0.0 -31.15372 -31.15372 -31.15372 -31.15368 0.0000 0.0000 0.0000 0.0000
|
||||
152 0.00004 0.0 0.0 -31.15373 -31.15373 -31.15373 -31.15369 0.0000 0.0000 0.0000 0.0000
|
||||
153 0.00003 0.0 0.0 -31.15374 -31.15374 -31.15374 -31.15371 0.0000 0.0000 0.0000 0.0000
|
||||
154 0.00003 0.0 0.0 -31.15375 -31.15375 -31.15375 -31.15372 0.0000 0.0000 0.0000 0.0000
|
||||
155 0.00002 0.0 0.0 -31.15375 -31.15375 -31.15375 -31.15373 0.0000 0.0000 0.0000 0.0000
|
||||
156 0.00002 0.0 0.0 -31.15376 -31.15376 -31.15376 -31.15374 0.0000 0.0000 0.0000 0.0000
|
||||
157 0.00002 0.0 0.0 -31.15376 -31.15376 -31.15376 -31.15375 0.0000 0.0000 0.0000 0.0000
|
||||
158 0.00001 0.0 0.0 -31.15377 -31.15377 -31.15377 -31.15375 0.0000 0.0000 0.0000 0.0000
|
||||
159 0.00001 0.0 0.0 -31.15377 -31.15377 -31.15377 -31.15376 0.0000 0.0000 0.0000 0.0000
|
||||
160 0.00001 0.0 0.0 -31.15377 -31.15377 -31.15377 -31.15376 0.0000 0.0000 0.0000 0.0000
|
||||
161 0.00001 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15377 0.0000 0.0000 0.0000 0.0000
|
||||
162 0.00001 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15377 0.0000 0.0000 0.0000 0.0000
|
||||
163 0.00001 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15377 0.0000 0.0000 0.0000 0.0000
|
||||
164 0.00001 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15378 0.0000 0.0000 0.0000 0.0000
|
||||
165 0.00000 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15378 0.0000 0.0000 0.0000 0.0000
|
||||
166 0.00000 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15378 0.0000 0.0000 0.0000 0.0000
|
||||
167 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15378 0.0000 0.0000 0.0000 0.0000
|
||||
168 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15378 0.0000 0.0000 0.0000 0.0000
|
||||
169 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15378 0.0000 0.0000 0.0000 0.0000
|
||||
170 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15378 0.0000 0.0000 0.0000 0.0000
|
||||
171 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
172 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
173 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
174 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
175 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
176 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
177 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
178 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
179 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
180 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
181 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
182 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
183 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
184 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
185 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
186 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
187 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
188 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
189 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
190 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
191 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
192 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
193 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
194 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
195 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
196 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
197 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
198 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
199 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 200
|
||||
|
||||
|
||||
total energy = -31.15379 Hartree a.u.
|
||||
kinetic energy = 12.29609 Hartree a.u.
|
||||
electrostatic energy = -38.46068 Hartree a.u.
|
||||
esr = 0.00000 Hartree a.u.
|
||||
eself = 63.83076 Hartree a.u.
|
||||
pseudopotential energy = -3.03679 Hartree a.u.
|
||||
n-l pseudopotential energy = 7.53602 Hartree a.u.
|
||||
exchange-correlation energy = -9.48843 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-7.26 -3.43 -3.43 -3.43 -3.43 -3.43 -3.43 1.24 1.24 1.24
|
||||
1.24 1.24 1.24 3.99 3.99 3.99
|
||||
|
||||
Allocated memory (kb) = 10416
|
||||
|
||||
CELL_PARAMETERS
|
||||
10.60000000 0.00000000 0.00000000
|
||||
0.00000000 10.60000000 0.00000000
|
||||
0.00000000 0.00000000 10.60000000
|
||||
|
||||
System Density [g/cm^3] : 2.1136
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000000
|
||||
|
||||
Total stress (GPa)
|
||||
-0.80546487 0.00000094 -0.00000071
|
||||
0.00000094 -0.80546341 0.00000022
|
||||
-0.00000071 0.00000022 -0.80546376
|
||||
ATOMIC_POSITIONS
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.530000E+01 0.530000E+01
|
||||
Si 0.530000E+01 0.000000E+00 0.530000E+01
|
||||
Si 0.530000E+01 0.530000E+01 0.000000E+00
|
||||
Si 0.265000E+01 0.265000E+01 0.265000E+01
|
||||
Si 0.265000E+01 0.795000E+01 0.795000E+01
|
||||
Si 0.795000E+01 0.265000E+01 0.795000E+01
|
||||
Si 0.795000E+01 0.795000E+01 0.265000E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
|
||||
Forces acting on atoms (au):
|
||||
Si -0.495168E-06 -0.164789E-05 -0.697777E-05
|
||||
Si 0.112079E-05 0.485574E-05 0.111117E-04
|
||||
Si 0.172415E-04 0.154065E-05 -0.102903E-04
|
||||
Si -0.178334E-04 -0.476800E-05 0.614698E-05
|
||||
Si -0.107999E-04 -0.655479E-05 0.108460E-04
|
||||
Si 0.118291E-04 0.109439E-04 -0.770648E-05
|
||||
Si -0.582802E-05 0.859174E-05 0.646390E-05
|
||||
Si 0.482445E-05 -0.130075E-04 -0.963641E-05
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0000
|
||||
200 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//si_50.save
|
||||
restart file written in 0.022 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.41426 0.41426 (AU)
|
||||
ekin : 12.67249 12.67249 (AU)
|
||||
epot : -50.70428 -50.70428 (AU)
|
||||
total energy : -30.43606 -30.43606 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -30.43606 -30.43606 (AU)
|
||||
econs : -30.43606 -30.43606 (AU)
|
||||
pressure : 7.91034 7.91034 (Gpa)
|
||||
volume : 1191.01600 1191.01600 (AU)
|
||||
|
||||
|
||||
initialize : 0.77s CPU 0.08s WALL ( 1 calls)
|
||||
main_loop : 41.11s CPU 3.57s WALL ( 200 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 32.45s CPU 2.84s WALL ( 200 calls)
|
||||
ortho : 1.58s CPU 0.13s WALL ( 201 calls)
|
||||
updatc : 0.07s CPU 0.01s WALL ( 201 calls)
|
||||
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
calbec : 0.59s CPU 0.05s WALL ( 202 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 9.68s CPU 0.85s WALL ( 201 calls)
|
||||
vofrho : 8.53s CPU 0.75s WALL ( 201 calls)
|
||||
dforce : 11.87s CPU 1.03s WALL ( 1608 calls)
|
||||
calphi : 0.09s CPU 0.01s WALL ( 201 calls)
|
||||
newd : 0.03s CPU 0.00s WALL ( 201 calls)
|
||||
nlfl : 0.02s CPU 0.00s WALL ( 201 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.45s CPU 0.03s WALL ( 201 calls)
|
||||
rsg : 0.42s CPU 0.03s WALL ( 201 calls)
|
||||
rhoset : 0.26s CPU 0.02s WALL ( 201 calls)
|
||||
sigset : 0.23s CPU 0.02s WALL ( 201 calls)
|
||||
tauset : 0.18s CPU 0.02s WALL ( 201 calls)
|
||||
|
||||
Small boxes:
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.17s CPU 0.01s WALL ( 201 calls)
|
||||
nlfq : 1.92s CPU 0.16s WALL ( 201 calls)
|
||||
nlsm1 : 0.58s CPU 0.05s WALL ( 202 calls)
|
||||
nlsm2 : 1.83s CPU 0.15s WALL ( 201 calls)
|
||||
fft : 3.12s CPU 0.28s WALL ( 603 calls)
|
||||
ffts : 2.08s CPU 0.19s WALL ( 402 calls)
|
||||
fftw : 12.50s CPU 1.13s WALL ( 4824 calls)
|
||||
fft_scatter : 2.96s CPU 0.27s WALL ( 5829 calls)
|
||||
betagx : 0.15s CPU 0.01s WALL ( 1 calls)
|
||||
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
gram : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
nlinit : 0.49s CPU 0.05s WALL ( 1 calls)
|
||||
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls)
|
||||
from_scratch : 0.28s CPU 0.03s WALL ( 1 calls)
|
||||
ortho_iter : 0.45s CPU 0.03s WALL ( 201 calls)
|
||||
|
||||
|
||||
CP : 42.51s CPU 3.71s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:31: 8 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,450 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:31: 9
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/si-vbc-lda.in2
|
||||
|
||||
Job Title: Silicon vbc
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/Si.pz-vbc.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = 1 restart
|
||||
Number of MD Steps = 50
|
||||
Print out every 50 MD Steps
|
||||
Reads from unit = 50
|
||||
Writes to unit = 50
|
||||
MD Simulation time step = 12.00
|
||||
Electronic fictitious mass (emass) = 800.00
|
||||
emass cut-off = 2.00
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 31117.79 [AU]
|
||||
ibrav = 14
|
||||
alat = 10.60000000
|
||||
a1 = 10.60000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 10.60000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 10.60000000
|
||||
|
||||
b1 = 0.09433962 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.09433962 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.09433962
|
||||
omega = 1191.01600000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
|
||||
Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
|
||||
modified kinetic energy functional, with parameters:
|
||||
ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
|
||||
NOTA BENE: refg, mmx = 0.050000 1536
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
|
||||
verlet algorithm for electron dynamics
|
||||
with friction frice = 0.1000 , grease = 1.0000
|
||||
Electron dynamics : the temperature is not controlled
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Number of Electron = 32, of States = 16
|
||||
Occupation numbers :
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND ZUNGER
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are not allowed to move
|
||||
Initial random displacement of ionic coordinates
|
||||
specie amplitude
|
||||
1 0.100000
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
|
||||
0.000000 0.000000 0.000000
|
||||
0.000000 5.300000 5.300000
|
||||
5.300000 0.000000 5.300000
|
||||
5.300000 5.300000 0.000000
|
||||
2.650000 2.650000 2.650000
|
||||
2.650000 7.950000 7.950000
|
||||
7.950000 2.650000 7.950000
|
||||
7.950000 7.950000 2.650000
|
||||
Ionic position will be re-read from restart file
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Cell parameters will be re-read from restart file
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 577 577 145 10395 10395 1309
|
||||
Tot 289 289 73
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
27 27 27 27 27 27 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
|
||||
Local number of cell to store the grid ( nrxx ) = 19683
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 27
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
27 27 27 27 27 27 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
|
||||
Local number of cell to store the grid ( nrxx ) = 19683
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 27
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
12 12 12 12 12 12 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
|
||||
Local number of cell to store the grid ( nrxx ) = 1728
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
5198 5198 5198 5198.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
5198 5198 5198 5198.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
655 655 655 655.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 448 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 14 cell parameters
|
||||
|
||||
10.60000 0.00000 0.00000
|
||||
0.00000 10.60000 0.00000
|
||||
0.00000 0.00000 10.60000
|
||||
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
|
||||
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 1
|
||||
3 indv= 2 ang. mom= 1
|
||||
4 indv= 2 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.7619 0.0000
|
||||
0.0000 1.8417
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
reading restart file: /plx/userinternal/acv0/espresso/CPV/tmp//si_50.save
|
||||
restart file read in 0.018 sec.
|
||||
|
||||
|
||||
|
||||
Randomization of SCALED ionic coordinates
|
||||
Species 1 atoms = 8
|
||||
Old Positions New Positions
|
||||
0.000000 0.000000 0.000000 -0.001316 -0.001836 0.004084
|
||||
0.000000 0.500000 0.500000 0.002162 0.500485 0.499564
|
||||
0.500000 0.000000 0.500000 0.496402 0.000534 0.501639
|
||||
0.500000 0.500000 0.000000 0.497547 0.504549 -0.001038
|
||||
0.250000 0.250000 0.250000 0.254071 0.251884 0.254200
|
||||
0.250000 0.750000 0.750000 0.249961 0.753345 0.748679
|
||||
0.750000 0.250000 0.750000 0.748110 0.250646 0.746835
|
||||
0.750000 0.750000 0.250000 0.747664 0.753464 0.252186
|
||||
Electronic velocities set to zero
|
||||
|
||||
formf: eself= 63.83076
|
||||
formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
|
||||
formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
|
||||
Delta V(G=0): 0.054021Ry, 1.469977eV
|
||||
WARNING setting to ZERO ions, electrons and cell velocities without
|
||||
setting to ZERO all velocities could generate meaningles trajectories
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
201 0.00134 0.0 0.0 -31.14256 -31.14256 -31.14256 -31.14122 0.0000 0.0000 0.0000 0.0000
|
||||
202 0.00436 0.0 0.0 -31.14751 -31.14751 -31.14751 -31.14315 0.0000 0.0000 0.0000 0.0000
|
||||
203 0.00585 0.0 0.0 -31.15150 -31.15150 -31.15150 -31.14565 0.0000 0.0000 0.0000 0.0000
|
||||
204 0.00424 0.0 0.0 -31.15166 -31.15166 -31.15166 -31.14742 0.0000 0.0000 0.0000 0.0000
|
||||
205 0.00187 0.0 0.0 -31.15010 -31.15010 -31.15010 -31.14823 0.0000 0.0000 0.0000 0.0000
|
||||
206 0.00100 0.0 0.0 -31.14972 -31.14972 -31.14972 -31.14873 0.0000 0.0000 0.0000 0.0000
|
||||
207 0.00145 0.0 0.0 -31.15086 -31.15086 -31.15086 -31.14941 0.0000 0.0000 0.0000 0.0000
|
||||
208 0.00181 0.0 0.0 -31.15200 -31.15200 -31.15200 -31.15020 0.0000 0.0000 0.0000 0.0000
|
||||
209 0.00146 0.0 0.0 -31.15226 -31.15226 -31.15226 -31.15080 0.0000 0.0000 0.0000 0.0000
|
||||
210 0.00088 0.0 0.0 -31.15205 -31.15205 -31.15205 -31.15117 0.0000 0.0000 0.0000 0.0000
|
||||
211 0.00062 0.0 0.0 -31.15208 -31.15208 -31.15208 -31.15146 0.0000 0.0000 0.0000 0.0000
|
||||
212 0.00064 0.0 0.0 -31.15240 -31.15240 -31.15240 -31.15176 0.0000 0.0000 0.0000 0.0000
|
||||
213 0.00062 0.0 0.0 -31.15265 -31.15265 -31.15265 -31.15203 0.0000 0.0000 0.0000 0.0000
|
||||
214 0.00047 0.0 0.0 -31.15270 -31.15270 -31.15270 -31.15223 0.0000 0.0000 0.0000 0.0000
|
||||
215 0.00033 0.0 0.0 -31.15269 -31.15269 -31.15269 -31.15237 0.0000 0.0000 0.0000 0.0000
|
||||
216 0.00028 0.0 0.0 -31.15277 -31.15277 -31.15277 -31.15249 0.0000 0.0000 0.0000 0.0000
|
||||
217 0.00027 0.0 0.0 -31.15289 -31.15289 -31.15289 -31.15262 0.0000 0.0000 0.0000 0.0000
|
||||
218 0.00024 0.0 0.0 -31.15296 -31.15296 -31.15296 -31.15272 0.0000 0.0000 0.0000 0.0000
|
||||
219 0.00018 0.0 0.0 -31.15297 -31.15297 -31.15297 -31.15279 0.0000 0.0000 0.0000 0.0000
|
||||
220 0.00013 0.0 0.0 -31.15299 -31.15299 -31.15299 -31.15285 0.0000 0.0000 0.0000 0.0000
|
||||
221 0.00012 0.0 0.0 -31.15303 -31.15303 -31.15303 -31.15291 0.0000 0.0000 0.0000 0.0000
|
||||
222 0.00011 0.0 0.0 -31.15307 -31.15307 -31.15307 -31.15296 0.0000 0.0000 0.0000 0.0000
|
||||
223 0.00009 0.0 0.0 -31.15309 -31.15309 -31.15309 -31.15300 0.0000 0.0000 0.0000 0.0000
|
||||
224 0.00007 0.0 0.0 -31.15309 -31.15309 -31.15309 -31.15303 0.0000 0.0000 0.0000 0.0000
|
||||
225 0.00005 0.0 0.0 -31.15310 -31.15310 -31.15310 -31.15305 0.0000 0.0000 0.0000 0.0000
|
||||
226 0.00005 0.0 0.0 -31.15312 -31.15312 -31.15312 -31.15307 0.0000 0.0000 0.0000 0.0000
|
||||
227 0.00004 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15309 0.0000 0.0000 0.0000 0.0000
|
||||
228 0.00003 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15311 0.0000 0.0000 0.0000 0.0000
|
||||
229 0.00003 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15312 0.0000 0.0000 0.0000 0.0000
|
||||
230 0.00002 0.0 0.0 -31.15315 -31.15315 -31.15315 -31.15313 0.0000 0.0000 0.0000 0.0000
|
||||
231 0.00002 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||||
232 0.00002 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||||
233 0.00001 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||||
234 0.00001 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||||
235 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||||
236 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||||
237 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||||
238 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
239 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
240 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
241 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
242 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
243 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
244 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
245 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
246 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
247 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
248 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
249 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 250
|
||||
|
||||
|
||||
total energy = -31.15318 Hartree a.u.
|
||||
kinetic energy = 12.29406 Hartree a.u.
|
||||
electrostatic energy = -38.45965 Hartree a.u.
|
||||
esr = 0.00000 Hartree a.u.
|
||||
eself = 63.83076 Hartree a.u.
|
||||
pseudopotential energy = -3.03713 Hartree a.u.
|
||||
n-l pseudopotential energy = 7.53721 Hartree a.u.
|
||||
exchange-correlation energy = -9.48767 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-7.27 -3.50 -3.47 -3.47 -3.41 -3.39 -3.34 1.20 1.22 1.23
|
||||
1.25 1.26 1.30 3.93 4.01 4.03
|
||||
|
||||
Allocated memory (kb) = 10336
|
||||
|
||||
CELL_PARAMETERS
|
||||
10.60000000 0.00000000 0.00000000
|
||||
0.00000000 10.60000000 0.00000000
|
||||
0.00000000 0.00000000 10.60000000
|
||||
|
||||
System Density [g/cm^3] : 2.1136
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000417
|
||||
|
||||
Total stress (GPa)
|
||||
-0.80559452 0.08681724 -0.19363763
|
||||
0.08681724 -0.79561842 -0.18039860
|
||||
-0.19363755 -0.18039905 -0.80972493
|
||||
ATOMIC_POSITIONS
|
||||
Si -0.139478E-01 -0.194648E-01 0.432858E-01
|
||||
Si 0.229173E-01 0.530514E+01 0.529538E+01
|
||||
Si 0.526186E+01 0.566500E-02 0.531737E+01
|
||||
Si 0.527399E+01 0.534822E+01 -0.110035E-01
|
||||
Si 0.269315E+01 0.266997E+01 0.269452E+01
|
||||
Si 0.264959E+01 0.798545E+01 0.793599E+01
|
||||
Si 0.792997E+01 0.265684E+01 0.791645E+01
|
||||
Si 0.792524E+01 0.798671E+01 0.267317E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
|
||||
Forces acting on atoms (au):
|
||||
Si 0.172395E-02 0.600360E-02 -0.164198E-02
|
||||
Si -0.115420E-02 0.213122E-02 -0.559875E-03
|
||||
Si 0.417226E-02 0.151387E-02 -0.325888E-03
|
||||
Si 0.353607E-02 -0.396270E-03 -0.116205E-02
|
||||
Si -0.315765E-02 -0.133688E-02 -0.483516E-02
|
||||
Si -0.495312E-02 -0.215869E-02 0.273140E-02
|
||||
Si 0.108492E-02 -0.973186E-03 0.437972E-02
|
||||
Si -0.129030E-02 -0.469829E-02 0.145335E-02
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0018
|
||||
250 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//si_50.save
|
||||
restart file written in 0.022 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.33152 0.00058 (AU)
|
||||
ekin : 12.59712 12.29563 (AU)
|
||||
epot : -50.76051 -50.98546 (AU)
|
||||
total energy : -30.57934 -31.15244 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -30.57934 -31.15244 (AU)
|
||||
econs : -30.57934 -31.15244 (AU)
|
||||
pressure : 6.17174 -0.78268 (Gpa)
|
||||
volume : 1191.01600 1191.01600 (AU)
|
||||
|
||||
|
||||
initialize : 0.69s CPU 0.08s WALL ( 1 calls)
|
||||
main_loop : 10.49s CPU 0.91s WALL ( 50 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 8.18s CPU 0.72s WALL ( 50 calls)
|
||||
ortho : 0.37s CPU 0.03s WALL ( 50 calls)
|
||||
updatc : 0.04s CPU 0.00s WALL ( 50 calls)
|
||||
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
calbec : 0.16s CPU 0.01s WALL ( 51 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 2.42s CPU 0.22s WALL ( 50 calls)
|
||||
vofrho : 2.13s CPU 0.19s WALL ( 50 calls)
|
||||
dforce : 2.96s CPU 0.26s WALL ( 400 calls)
|
||||
calphi : 0.03s CPU 0.00s WALL ( 50 calls)
|
||||
newd : 0.01s CPU 0.00s WALL ( 50 calls)
|
||||
nlfl : 0.00s CPU 0.00s WALL ( 50 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.11s CPU 0.01s WALL ( 50 calls)
|
||||
rsg : 0.07s CPU 0.01s WALL ( 50 calls)
|
||||
rhoset : 0.06s CPU 0.01s WALL ( 50 calls)
|
||||
sigset : 0.07s CPU 0.00s WALL ( 50 calls)
|
||||
tauset : 0.04s CPU 0.00s WALL ( 50 calls)
|
||||
|
||||
Small boxes:
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.07s CPU 0.00s WALL ( 51 calls)
|
||||
nlfq : 0.48s CPU 0.04s WALL ( 50 calls)
|
||||
nlsm1 : 0.16s CPU 0.01s WALL ( 51 calls)
|
||||
nlsm2 : 0.48s CPU 0.04s WALL ( 50 calls)
|
||||
fft : 0.80s CPU 0.07s WALL ( 150 calls)
|
||||
ffts : 0.51s CPU 0.05s WALL ( 100 calls)
|
||||
fftw : 3.20s CPU 0.28s WALL ( 1200 calls)
|
||||
fft_scatter : 0.95s CPU 0.07s WALL ( 1450 calls)
|
||||
betagx : 0.19s CPU 0.02s WALL ( 1 calls)
|
||||
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
nlinit : 0.39s CPU 0.04s WALL ( 1 calls)
|
||||
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls)
|
||||
from_restart : 0.05s CPU 0.00s WALL ( 1 calls)
|
||||
ortho_iter : 0.11s CPU 0.01s WALL ( 50 calls)
|
||||
|
||||
|
||||
CP : 11.46s CPU 1.02s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:31:10 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,47 +0,0 @@
|
|||
&control
|
||||
calculation='cp',
|
||||
restart_mode='from_scratch',
|
||||
nstep=20, iprint=20, isave=20,
|
||||
dt=5.0,
|
||||
ndr=90, ndw=91,
|
||||
prefix='sio2'
|
||||
verbosity='medium'
|
||||
/
|
||||
&system
|
||||
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
|
||||
nat=18, ntyp=2, nbnd=48, nspin=1,
|
||||
ecutwfc=20.0, ecutrho=150.0,
|
||||
nr1b=24, nr2b=24, nr3b=24,
|
||||
qcutz=150., q2sigma=2.0, ecfixed=16.0,
|
||||
/
|
||||
&electrons
|
||||
electron_dynamics='damp', electron_damping=0.2,
|
||||
startingwfc='random', ampre=0.01,
|
||||
emass=700., emass_cutoff=3.,
|
||||
/
|
||||
&ions
|
||||
ion_dynamics='none',
|
||||
ion_radius(1)=1.0, ion_radius(2)=1.0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.00 O.pz-rrkjus.UPF
|
||||
Si 28.00 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS
|
||||
O 3.18829368 14.83237039 1.22882961
|
||||
O 7.83231469 6.78704039 1.22882961
|
||||
O 2.07443467 5.99537992 4.73758250
|
||||
O 6.72031366 14.04231898 4.73758250
|
||||
O 3.96307134 11.26989826 7.87860582
|
||||
O 8.60802134 3.22295920 7.87860582
|
||||
O 3.96307134 4.81915267 9.14625133
|
||||
O 8.60802134 12.86448267 9.14625133
|
||||
O 3.18736469 1.25668055 5.58029607
|
||||
O 7.83324368 9.30201055 5.58029607
|
||||
O 2.07536366 10.09206195 2.07358613
|
||||
O 6.71938467 2.04673195 2.07358613
|
||||
Si 0.28891589 8.04533000 3.40456284
|
||||
Si 4.93386589 0.00000000 3.40456284
|
||||
Si 2.13389003 12.27717358 -0.04188031
|
||||
Si 6.77884003 4.23184358 -0.04188031
|
||||
Si 2.13389003 3.81348642 6.85202747
|
||||
Si 6.77884003 11.85881642 6.85202747
|
||||
|
|
@ -1,46 +0,0 @@
|
|||
&control
|
||||
calculation='cp',
|
||||
restart_mode='reset_counters',
|
||||
nstep=50, iprint=10, isave=50,
|
||||
dt=15.0,
|
||||
ndr=91, ndw=92,
|
||||
prefix='sio2'
|
||||
verbosity='medium'
|
||||
/
|
||||
&system
|
||||
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
|
||||
nat=18, ntyp=2, nbnd=48, nspin=1,
|
||||
ecutwfc=20.0, ecutrho=150.0,
|
||||
nr1b=24, nr2b=24, nr3b=24,
|
||||
qcutz=150., q2sigma=2.0, ecfixed=16.0,
|
||||
/
|
||||
&electrons
|
||||
electron_dynamics='damp', electron_damping=0.2,
|
||||
emass=700., emass_cutoff=3.,
|
||||
/
|
||||
&ions
|
||||
ion_dynamics='none',
|
||||
ion_radius(1)=1.0, ion_radius(2)=1.0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.00 O.pz-rrkjus.UPF
|
||||
Si 28.00 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS
|
||||
O 3.18829368 14.83237039 1.22882961
|
||||
O 7.83231469 6.78704039 1.22882961
|
||||
O 2.07443467 5.99537992 4.73758250
|
||||
O 6.72031366 14.04231898 4.73758250
|
||||
O 3.96307134 11.26989826 7.87860582
|
||||
O 8.60802134 3.22295920 7.87860582
|
||||
O 3.96307134 4.81915267 9.14625133
|
||||
O 8.60802134 12.86448267 9.14625133
|
||||
O 3.18736469 1.25668055 5.58029607
|
||||
O 7.83324368 9.30201055 5.58029607
|
||||
O 2.07536366 10.09206195 2.07358613
|
||||
O 6.71938467 2.04673195 2.07358613
|
||||
Si 0.28891589 8.04533000 3.40456284
|
||||
Si 4.93386589 0.00000000 3.40456284
|
||||
Si 2.13389003 12.27717358 -0.04188031
|
||||
Si 6.77884003 4.23184358 -0.04188031
|
||||
Si 2.13389003 3.81348642 6.85202747
|
||||
Si 6.77884003 11.85881642 6.85202747
|
||||
|
|
@ -1,51 +0,0 @@
|
|||
&control
|
||||
calculation='vc-cp',
|
||||
restart_mode='reset_counters',
|
||||
nstep=100, iprint=10, isave=100,
|
||||
dt=12.0,
|
||||
ndr=92, ndw=93,
|
||||
prefix='sio2'
|
||||
verbosity='medium'
|
||||
/
|
||||
&system
|
||||
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
|
||||
nat=18, ntyp=2, nbnd=48, nspin=1,
|
||||
ecutwfc=20.0, ecutrho=150.0,
|
||||
nr1b=24, nr2b=24, nr3b=24,
|
||||
qcutz=150., q2sigma=2.0, ecfixed=16.0,
|
||||
/
|
||||
&electrons
|
||||
electron_dynamics='verlet', ortho_max=30,
|
||||
emass=700., emass_cutoff=3.,
|
||||
/
|
||||
&ions
|
||||
ion_dynamics='verlet', ion_temperature='nose',
|
||||
tempw=300, fnosep=6.6666,
|
||||
ion_radius(1)=1.0, ion_radius(2)=1.0,
|
||||
/
|
||||
&cell
|
||||
cell_dynamics='pr', cell_temperature='nose',
|
||||
temph=300., fnoseh=8.6071, press=1.0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.00 O.pz-rrkjus.UPF
|
||||
Si 28.00 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS
|
||||
O 3.18829368 14.83237039 1.22882961
|
||||
O 7.83231469 6.78704039 1.22882961
|
||||
O 2.07443467 5.99537992 4.73758250
|
||||
O 6.72031366 14.04231898 4.73758250
|
||||
O 3.96307134 11.26989826 7.87860582
|
||||
O 8.60802134 3.22295920 7.87860582
|
||||
O 3.96307134 4.81915267 9.14625133
|
||||
O 8.60802134 12.86448267 9.14625133
|
||||
O 3.18736469 1.25668055 5.58029607
|
||||
O 7.83324368 9.30201055 5.58029607
|
||||
O 2.07536366 10.09206195 2.07358613
|
||||
O 6.71938467 2.04673195 2.07358613
|
||||
Si 0.28891589 8.04533000 3.40456284
|
||||
Si 4.93386589 0.00000000 3.40456284
|
||||
Si 2.13389003 12.27717358 -0.04188031
|
||||
Si 6.77884003 4.23184358 -0.04188031
|
||||
Si 2.13389003 3.81348642 6.85202747
|
||||
Si 6.77884003 11.85881642 6.85202747
|
||||
|
|
@ -1,51 +0,0 @@
|
|||
&control
|
||||
calculation='vc-cp',
|
||||
restart_mode='reset_counters',
|
||||
nstep=100, iprint=10, isave=100,
|
||||
dt=12.0,
|
||||
ndr=93, ndw=94,
|
||||
prefix='sio2'
|
||||
verbosity='medium'
|
||||
/
|
||||
&system
|
||||
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
|
||||
nat=18, ntyp=2, nbnd=48, nspin=1,
|
||||
ecutwfc=20.0, ecutrho=150.0,
|
||||
nr1b=24, nr2b=24, nr3b=24,
|
||||
qcutz=150., q2sigma=2.0, ecfixed=16.0,
|
||||
/
|
||||
&electrons
|
||||
electron_dynamics='verlet', ortho_max=30,
|
||||
emass=700., emass_cutoff=3.,
|
||||
/
|
||||
&ions
|
||||
ion_dynamics='verlet', ion_temperature='nose',
|
||||
tempw=300, fnosep=6.6666,
|
||||
ion_radius(1)=1.0, ion_radius(2)=1.0,
|
||||
/
|
||||
&cell
|
||||
cell_dynamics='pr', cell_temperature='nose',
|
||||
temph=300., fnoseh=8.6071, press=1.0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.00 O.pz-rrkjus.UPF
|
||||
Si 28.00 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS
|
||||
O 3.18829368 14.83237039 1.22882961
|
||||
O 7.83231469 6.78704039 1.22882961
|
||||
O 2.07443467 5.99537992 4.73758250
|
||||
O 6.72031366 14.04231898 4.73758250
|
||||
O 3.96307134 11.26989826 7.87860582
|
||||
O 8.60802134 3.22295920 7.87860582
|
||||
O 3.96307134 4.81915267 9.14625133
|
||||
O 8.60802134 12.86448267 9.14625133
|
||||
O 3.18736469 1.25668055 5.58029607
|
||||
O 7.83324368 9.30201055 5.58029607
|
||||
O 2.07536366 10.09206195 2.07358613
|
||||
O 6.71938467 2.04673195 2.07358613
|
||||
Si 0.28891589 8.04533000 3.40456284
|
||||
Si 4.93386589 0.00000000 3.40456284
|
||||
Si 2.13389003 12.27717358 -0.04188031
|
||||
Si 6.77884003 4.23184358 -0.04188031
|
||||
Si 2.13389003 3.81348642 6.85202747
|
||||
Si 6.77884003 11.85881642 6.85202747
|
||||
|
|
@ -1,459 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:28:23
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/sio2-us-lda.in1
|
||||
|
||||
Job Title: MD Simulation
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.pz-rrkjus.UPF
|
||||
file type is UPF v.1
|
||||
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
Reading pseudopotential for specie # 2 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/Si.pz-vbc.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = -1 from_scratch
|
||||
Number of MD Steps = 20
|
||||
Print out every 20 MD Steps
|
||||
Reads from unit = 90
|
||||
Writes to unit = 91
|
||||
MD Simulation time step = 5.00
|
||||
Electronic fictitious mass (emass) = 700.00
|
||||
emass cut-off = 3.00
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 49868.25 [AU]
|
||||
ibrav = 8
|
||||
alat = 9.28990000
|
||||
a1 = 9.28990000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 16.09066419 0.00000000
|
||||
a3 = 0.00000000 0.00000000 10.21470954
|
||||
|
||||
b1 = 0.10764379 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.06214784 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.09789804
|
||||
omega = 1526.90153773
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
|
||||
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
|
||||
modified kinetic energy functional, with parameters:
|
||||
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
|
||||
NOTA BENE: refg, mmx = 0.050000 3600
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
|
||||
verlet algorithm for electron dynamics
|
||||
with friction frice = 0.2000 , grease = 1.0000
|
||||
Electron dynamics : the temperature is not controlled
|
||||
initial random displacement of el. coordinates with amplitude= 0.010000
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Number of Electron = 96, of States = 48
|
||||
Occupation numbers :
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND ZUNGER
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are not allowed to move
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
||||
3.188294 14.832370 1.228830
|
||||
7.832315 6.787040 1.228830
|
||||
2.074435 5.995380 4.737583
|
||||
6.720314 14.042319 4.737583
|
||||
3.963071 11.269898 7.878606
|
||||
8.608021 3.222959 7.878606
|
||||
3.963071 4.819153 9.146251
|
||||
8.608021 12.864483 9.146251
|
||||
3.187365 1.256681 5.580296
|
||||
7.833244 9.302011 5.580296
|
||||
2.075364 10.092062 2.073586
|
||||
6.719385 2.046732 2.073586
|
||||
Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
|
||||
0.288916 8.045330 3.404563
|
||||
4.933866 0.000000 3.404563
|
||||
2.133890 12.277174 -0.041880
|
||||
6.778840 4.231844 -0.041880
|
||||
2.133890 3.813486 6.852027
|
||||
6.778840 11.858816 6.852027
|
||||
Ionic position read from input file
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
Starting cell generated from CELLDM
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
|
||||
3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 1783 951 239 47285 18431 2305
|
||||
Tot 892 476 120
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
40 64 40 40 64 40 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
|
||||
Local number of cell to store the grid ( nrxx ) = 102400
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 40
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
27 45 30 27 45 30 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
|
||||
Local number of cell to store the grid ( nrxx ) = 36450
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 30
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
24 24 24 24 24 24 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
|
||||
Local number of cell to store the grid ( nrxx ) = 13824
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
|
||||
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
23643 23643 23643 23643.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
9216 9216 9216 9216.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
1153 1153 1153 1153.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 3183 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
|
||||
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.01203 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3183 1
|
||||
865 3
|
||||
|
||||
qqq
|
||||
-0.0987 0.4865 0.0000 0.0000
|
||||
0.4865 -2.1787 0.0000 0.0000
|
||||
0.0000 0.0000 0.2330 0.2950
|
||||
0.0000 0.0000 0.2950 0.3737
|
||||
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 0
|
||||
3 indv= 3 ang. mom= 1
|
||||
4 indv= 3 ang. mom= 1
|
||||
5 indv= 3 ang. mom= 1
|
||||
6 indv= 4 ang. mom= 1
|
||||
7 indv= 4 ang. mom= 1
|
||||
8 indv= 4 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.4817 -1.2813 0.0000 0.0000
|
||||
-1.2813 2.3075 0.0000 0.0000
|
||||
0.0000 0.0000 0.6338 0.8752
|
||||
0.0000 0.0000 0.8752 1.2039
|
||||
|
||||
Specie: 2
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 1
|
||||
3 indv= 2 ang. mom= 1
|
||||
4 indv= 2 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.7619 0.0000
|
||||
0.0000 1.8417
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
|
||||
Wave Initialization: random initial wave-functions
|
||||
Occupation number from init
|
||||
nbnd = 48
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
|
||||
formf: eself= 210.64152
|
||||
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
|
||||
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
|
||||
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
|
||||
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
|
||||
Delta V(G=0): 0.197519Ry, 5.374775eV
|
||||
|
||||
from rhoofr: total integrated electronic density
|
||||
in g-space = 96.000000 in r-space = 96.000000
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
1 8.19301 0.0 0.0 -20.90004 -20.90004 -20.90004 -12.70703 0.0000 0.0000 0.0000 0.0000
|
||||
2 19.47375 0.0 0.0 -43.99329 -43.99329 -43.99329 -24.51954 0.0000 0.0000 0.0000 0.0000
|
||||
3 28.54151 0.0 0.0 -73.11803 -73.11803 -73.11803 -44.57652 0.0000 0.0000 0.0000 0.0000
|
||||
4 32.53169 0.0 0.0 -102.21536 -102.21536 -102.21536 -69.68367 0.0000 0.0000 0.0000 0.0000
|
||||
5 31.48903 0.0 0.0 -127.11478 -127.11478 -127.11478 -95.62574 0.0000 0.0000 0.0000 0.0000
|
||||
6 27.13085 0.0 0.0 -146.21814 -146.21814 -146.21814 -119.08728 0.0000 0.0000 0.0000 0.0000
|
||||
7 21.54274 0.0 0.0 -159.93123 -159.93123 -159.93123 -138.38848 0.0000 0.0000 0.0000 0.0000
|
||||
8 16.25547 0.0 0.0 -169.54610 -169.54610 -169.54610 -153.29063 0.0000 0.0000 0.0000 0.0000
|
||||
9 11.99595 0.0 0.0 -176.39709 -176.39709 -176.39709 -164.40115 0.0000 0.0000 0.0000 0.0000
|
||||
10 8.88258 0.0 0.0 -181.49677 -181.49677 -181.49677 -172.61419 0.0000 0.0000 0.0000 0.0000
|
||||
11 6.72696 0.0 0.0 -185.49478 -185.49478 -185.49478 -178.76782 0.0000 0.0000 0.0000 0.0000
|
||||
12 5.25857 0.0 0.0 -188.76553 -188.76553 -188.76553 -183.50695 0.0000 0.0000 0.0000 0.0000
|
||||
13 4.23919 0.0 0.0 -191.51216 -191.51216 -191.51216 -187.27297 0.0000 0.0000 0.0000 0.0000
|
||||
14 3.49876 0.0 0.0 -193.84608 -193.84608 -193.84608 -190.34732 0.0000 0.0000 0.0000 0.0000
|
||||
15 2.93142 0.0 0.0 -195.83621 -195.83621 -195.83621 -192.90479 0.0000 0.0000 0.0000 0.0000
|
||||
16 2.47775 0.0 0.0 -197.53468 -197.53468 -197.53468 -195.05694 0.0000 0.0000 0.0000 0.0000
|
||||
17 2.10643 0.0 0.0 -198.98729 -198.98729 -198.98729 -196.88085 0.0000 0.0000 0.0000 0.0000
|
||||
18 1.80055 0.0 0.0 -200.23582 -200.23582 -200.23582 -198.43527 0.0000 0.0000 0.0000 0.0000
|
||||
19 1.54919 0.0 0.0 -201.31732 -201.31732 -201.31732 -199.76813 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 20
|
||||
|
||||
|
||||
total energy = -202.26293 Hartree a.u.
|
||||
kinetic energy = 101.88223 Hartree a.u.
|
||||
electrostatic energy = -198.29345 Hartree a.u.
|
||||
esr = 0.42693 Hartree a.u.
|
||||
eself = 210.64152 Hartree a.u.
|
||||
pseudopotential energy = -96.76824 Hartree a.u.
|
||||
n-l pseudopotential energy = 38.56061 Hartree a.u.
|
||||
exchange-correlation energy = -47.64407 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-26.98 -25.31 -24.09 -23.93 -23.53 -23.31 -23.04 -22.59 -22.29 -21.81
|
||||
-19.51 -18.07 -12.34 -11.94 -10.81 -10.36 -10.11 -9.28 -9.19 -8.75
|
||||
-8.30 -8.08 -7.93 -7.44 -6.92 -6.75 -6.66 -6.32 -6.17 -5.81
|
||||
-5.73 -5.49 -5.33 -5.13 -5.04 -4.59 -4.28 -3.96 -3.81 -2.42
|
||||
-2.20 -1.14 0.96 3.91 6.90 7.50 7.94 9.29
|
||||
|
||||
Allocated memory (kb) = 21248
|
||||
|
||||
CELL_PARAMETERS
|
||||
9.28990000 0.00000000 0.00000000
|
||||
0.00000000 16.09066419 0.00000000
|
||||
0.00000000 0.00000000 10.21470954
|
||||
|
||||
System Density [g/cm^3] : 2.6421
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000000
|
||||
|
||||
ATOMIC_POSITIONS
|
||||
O 0.318829E+01 0.148324E+02 0.122883E+01
|
||||
O 0.783231E+01 0.678704E+01 0.122883E+01
|
||||
O 0.207443E+01 0.599538E+01 0.473758E+01
|
||||
O 0.672031E+01 0.140423E+02 0.473758E+01
|
||||
O 0.396307E+01 0.112699E+02 0.787861E+01
|
||||
O 0.860802E+01 0.322296E+01 0.787861E+01
|
||||
O 0.396307E+01 0.481915E+01 0.914625E+01
|
||||
O 0.860802E+01 0.128645E+02 0.914625E+01
|
||||
O 0.318736E+01 0.125668E+01 0.558030E+01
|
||||
O 0.783324E+01 0.930201E+01 0.558030E+01
|
||||
O 0.207536E+01 0.100921E+02 0.207359E+01
|
||||
O 0.671938E+01 0.204673E+01 0.207359E+01
|
||||
Si 0.288916E+00 0.804533E+01 0.340456E+01
|
||||
Si 0.493387E+01 0.000000E+00 0.340456E+01
|
||||
Si 0.213389E+01 0.122772E+02 -0.418803E-01
|
||||
Si 0.677884E+01 0.423184E+01 -0.418803E-01
|
||||
Si 0.213389E+01 0.381349E+01 0.685203E+01
|
||||
Si 0.677884E+01 0.118588E+02 0.685203E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0000
|
||||
2 0.00 0.0000
|
||||
20 1.34347 0.0 0.0 -202.26293 -202.26293 -202.26293 -200.91946 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//sio2_91.save
|
||||
restart file written in 0.110 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 11.89844 11.89844 (AU)
|
||||
ekin : 114.37716 114.37716 (AU)
|
||||
epot : -305.15060 -305.15060 (AU)
|
||||
total energy : -157.83618 -157.83618 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -157.83618 -157.83618 (AU)
|
||||
econs : -157.83618 -157.83618 (AU)
|
||||
pressure : 0.00000 0.00000 (Gpa)
|
||||
volume : 1526.90154 1526.90154 (AU)
|
||||
|
||||
|
||||
initialize : 3.91s CPU 0.35s WALL ( 1 calls)
|
||||
main_loop : 34.04s CPU 2.88s WALL ( 20 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 32.55s CPU 2.75s WALL ( 20 calls)
|
||||
ortho : 1.16s CPU 0.10s WALL ( 21 calls)
|
||||
updatc : 0.10s CPU 0.00s WALL ( 21 calls)
|
||||
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
calbec : 0.05s CPU 0.01s WALL ( 22 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 19.25s CPU 1.62s WALL ( 21 calls)
|
||||
vofrho : 1.57s CPU 0.14s WALL ( 21 calls)
|
||||
dforce : 6.72s CPU 0.58s WALL ( 504 calls)
|
||||
calphi : 0.13s CPU 0.01s WALL ( 21 calls)
|
||||
newd : 6.26s CPU 0.52s WALL ( 21 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.28s CPU 0.03s WALL ( 21 calls)
|
||||
rsg : 0.22s CPU 0.02s WALL ( 21 calls)
|
||||
rhoset : 0.07s CPU 0.01s WALL ( 21 calls)
|
||||
sigset : 0.05s CPU 0.01s WALL ( 21 calls)
|
||||
tauset : 0.06s CPU 0.00s WALL ( 21 calls)
|
||||
|
||||
Small boxes:
|
||||
rhov : 15.13s CPU 1.27s WALL ( 21 calls)
|
||||
fftb : 4.00s CPU 0.34s WALL ( 779 calls)
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.17s CPU 0.01s WALL ( 21 calls)
|
||||
nlsm1 : 0.44s CPU 0.04s WALL ( 64 calls)
|
||||
fft : 1.75s CPU 0.15s WALL ( 84 calls)
|
||||
ffts : 0.39s CPU 0.03s WALL ( 42 calls)
|
||||
fftw : 6.39s CPU 0.53s WALL ( 1512 calls)
|
||||
fft_scatter : 2.04s CPU 0.16s WALL ( 1638 calls)
|
||||
betagx : 1.13s CPU 0.09s WALL ( 1 calls)
|
||||
qradx : 0.49s CPU 0.04s WALL ( 1 calls)
|
||||
gram : 0.07s CPU 0.01s WALL ( 1 calls)
|
||||
nlinit : 1.74s CPU 0.14s WALL ( 1 calls)
|
||||
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
newnlinit : 0.03s CPU 0.00s WALL ( 1 calls)
|
||||
from_scratch : 1.95s CPU 0.17s WALL ( 1 calls)
|
||||
ortho_iter : 0.28s CPU 0.03s WALL ( 21 calls)
|
||||
|
||||
|
||||
CP : 38.28s CPU 3.38s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:28:26 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,487 +0,0 @@
|
|||
|
||||
Program CP v.5.0.1 (svn rev. 9335) starts on 19Aug2012 at 17:28:27
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote.php
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 12 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 12
|
||||
Reading input from /plx/userinternal/acv0/espresso/CPV/tests/sio2-us-lda.in2
|
||||
|
||||
Job Title: MD Simulation
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/O.pz-rrkjus.UPF
|
||||
file type is UPF v.1
|
||||
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
Reading pseudopotential for specie # 2 from file :
|
||||
/plx/userinternal/acv0/espresso/pseudo/Si.pz-vbc.UPF
|
||||
file type is UPF v.1
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = 0 reset_counters
|
||||
Number of MD Steps = 50
|
||||
Print out every 10 MD Steps
|
||||
Reads from unit = 91
|
||||
Writes to unit = 92
|
||||
MD Simulation time step = 15.00
|
||||
Electronic fictitious mass (emass) = 700.00
|
||||
emass cut-off = 3.00
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 49868.25 [AU]
|
||||
ibrav = 8
|
||||
alat = 9.28990000
|
||||
a1 = 9.28990000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 16.09066419 0.00000000
|
||||
a3 = 0.00000000 0.00000000 10.21470954
|
||||
|
||||
b1 = 0.10764379 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.06214784 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.09789804
|
||||
omega = 1526.90153773
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
|
||||
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
|
||||
modified kinetic energy functional, with parameters:
|
||||
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
|
||||
NOTA BENE: refg, mmx = 0.050000 3600
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
|
||||
verlet algorithm for electron dynamics
|
||||
with friction frice = 0.2000 , grease = 1.0000
|
||||
Electron dynamics : the temperature is not controlled
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Number of Electron = 96, of States = 48
|
||||
Occupation numbers :
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Using Local Density Approximation with
|
||||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND ZUNGER
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are not allowed to move
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
||||
3.188294 14.832370 1.228830
|
||||
7.832315 6.787040 1.228830
|
||||
2.074435 5.995380 4.737583
|
||||
6.720314 14.042319 4.737583
|
||||
3.963071 11.269898 7.878606
|
||||
8.608021 3.222959 7.878606
|
||||
3.963071 4.819153 9.146251
|
||||
8.608021 12.864483 9.146251
|
||||
3.187365 1.256681 5.580296
|
||||
7.833244 9.302011 5.580296
|
||||
2.075364 10.092062 2.073586
|
||||
6.719385 2.046732 2.073586
|
||||
Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
|
||||
0.288916 8.045330 3.404563
|
||||
4.933866 0.000000 3.404563
|
||||
2.133890 12.277174 -0.041880
|
||||
6.778840 4.231844 -0.041880
|
||||
2.133890 3.813486 6.852027
|
||||
6.778840 11.858816 6.852027
|
||||
Ionic position will be re-read from restart file
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
Starting cell generated from CELLDM
|
||||
Cell parameters will be re-read from restart file
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
|
||||
3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 1783 951 239 47285 18431 2305
|
||||
Tot 892 476 120
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
40 64 40 40 64 40 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
|
||||
Local number of cell to store the grid ( nrxx ) = 102400
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 40
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
27 45 30 27 45 30 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
|
||||
Local number of cell to store the grid ( nrxx ) = 36450
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 30
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
24 24 24 24 24 24 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
|
||||
Local number of cell to store the grid ( nrxx ) = 13824
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
|
||||
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
23643 23643 23643 23643.00
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
9216 9216 9216 9216.00
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
1153 1153 1153 1153.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 3183 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 8 cell parameters
|
||||
|
||||
9.28990 0.00000 0.00000
|
||||
0.00000 16.09066 0.00000
|
||||
0.00000 0.00000 10.21471
|
||||
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
|
||||
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00002 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3183 1
|
||||
865 3
|
||||
|
||||
qqq
|
||||
-0.0987 0.4865 0.0000 0.0000
|
||||
0.4865 -2.1787 0.0000 0.0000
|
||||
0.0000 0.0000 0.2330 0.2950
|
||||
0.0000 0.0000 0.2950 0.3737
|
||||
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 0
|
||||
3 indv= 3 ang. mom= 1
|
||||
4 indv= 3 ang. mom= 1
|
||||
5 indv= 3 ang. mom= 1
|
||||
6 indv= 4 ang. mom= 1
|
||||
7 indv= 4 ang. mom= 1
|
||||
8 indv= 4 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.4817 -1.2813 0.0000 0.0000
|
||||
-1.2813 2.3075 0.0000 0.0000
|
||||
0.0000 0.0000 0.6338 0.8752
|
||||
0.0000 0.0000 0.8752 1.2039
|
||||
|
||||
Specie: 2
|
||||
1 indv= 1 ang. mom= 0
|
||||
2 indv= 2 ang. mom= 1
|
||||
3 indv= 2 ang. mom= 1
|
||||
4 indv= 2 ang. mom= 1
|
||||
|
||||
dion
|
||||
0.7619 0.0000
|
||||
0.0000 1.8417
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
reading restart file: /plx/userinternal/acv0/espresso/CPV/tmp//sio2_91.save
|
||||
restart file read in 0.031 sec.
|
||||
|
||||
|
||||
formf: eself= 210.64152
|
||||
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
|
||||
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
|
||||
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
|
||||
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
|
||||
Delta V(G=0): 0.197519Ry, 5.374775eV
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
1 0.78235 0.0 0.0 -203.09753 -203.09753 -203.09753 -202.31518 0.0000 0.0000 0.0000 0.0000
|
||||
2 1.91292 0.0 0.0 -205.51800 -205.51800 -205.51800 -203.60507 0.0000 0.0000 0.0000 0.0000
|
||||
3 2.31925 0.0 0.0 -207.73259 -207.73259 -207.73259 -205.41335 0.0000 0.0000 0.0000 0.0000
|
||||
4 1.88453 0.0 0.0 -208.91976 -208.91976 -208.91976 -207.03523 0.0000 0.0000 0.0000 0.0000
|
||||
5 1.27700 0.0 0.0 -209.49383 -209.49383 -209.49383 -208.21683 0.0000 0.0000 0.0000 0.0000
|
||||
6 0.90279 0.0 0.0 -209.96961 -209.96961 -209.96961 -209.06681 0.0000 0.0000 0.0000 0.0000
|
||||
7 0.70830 0.0 0.0 -210.41656 -210.41656 -210.41656 -209.70825 0.0000 0.0000 0.0000 0.0000
|
||||
8 0.57500 0.0 0.0 -210.79212 -210.79212 -210.79212 -210.21712 0.0000 0.0000 0.0000 0.0000
|
||||
9 0.46220 0.0 0.0 -211.09046 -211.09046 -211.09046 -210.62827 0.0000 0.0000 0.0000 0.0000
|
||||
10 0.36398 0.0 0.0 -211.31748 -211.31748 -211.31748 -210.95350 0.0000 0.0000 0.0000 0.0000
|
||||
11 0.28654 0.0 0.0 -211.49587 -211.49587 -211.49587 -211.20933 0.0000 0.0000 0.0000 0.0000
|
||||
12 0.22990 0.0 0.0 -211.64344 -211.64344 -211.64344 -211.41354 0.0000 0.0000 0.0000 0.0000
|
||||
13 0.18504 0.0 0.0 -211.76402 -211.76402 -211.76402 -211.57899 0.0000 0.0000 0.0000 0.0000
|
||||
14 0.14324 0.0 0.0 -211.85310 -211.85310 -211.85310 -211.70987 0.0000 0.0000 0.0000 0.0000
|
||||
15 0.10298 0.0 0.0 -211.91021 -211.91021 -211.91021 -211.80723 0.0000 0.0000 0.0000 0.0000
|
||||
16 0.06781 0.0 0.0 -211.94184 -211.94184 -211.94184 -211.87403 0.0000 0.0000 0.0000 0.0000
|
||||
17 0.04103 0.0 0.0 -211.95711 -211.95711 -211.95711 -211.91608 0.0000 0.0000 0.0000 0.0000
|
||||
18 0.02346 0.0 0.0 -211.96424 -211.96424 -211.96424 -211.94078 0.0000 0.0000 0.0000 0.0000
|
||||
19 0.01355 0.0 0.0 -211.96857 -211.96857 -211.96857 -211.95502 0.0000 0.0000 0.0000 0.0000
|
||||
20 0.00850 0.0 0.0 -211.97216 -211.97216 -211.97216 -211.96367 0.0000 0.0000 0.0000 0.0000
|
||||
21 0.00579 0.0 0.0 -211.97513 -211.97513 -211.97513 -211.96934 0.0000 0.0000 0.0000 0.0000
|
||||
22 0.00404 0.0 0.0 -211.97726 -211.97726 -211.97726 -211.97322 0.0000 0.0000 0.0000 0.0000
|
||||
23 0.00280 0.0 0.0 -211.97871 -211.97871 -211.97871 -211.97591 0.0000 0.0000 0.0000 0.0000
|
||||
24 0.00194 0.0 0.0 -211.97970 -211.97970 -211.97970 -211.97776 0.0000 0.0000 0.0000 0.0000
|
||||
25 0.00136 0.0 0.0 -211.98042 -211.98042 -211.98042 -211.97906 0.0000 0.0000 0.0000 0.0000
|
||||
26 0.00097 0.0 0.0 -211.98095 -211.98095 -211.98095 -211.97998 0.0000 0.0000 0.0000 0.0000
|
||||
27 0.00069 0.0 0.0 -211.98133 -211.98133 -211.98133 -211.98064 0.0000 0.0000 0.0000 0.0000
|
||||
28 0.00047 0.0 0.0 -211.98157 -211.98157 -211.98157 -211.98110 0.0000 0.0000 0.0000 0.0000
|
||||
29 0.00030 0.0 0.0 -211.98170 -211.98170 -211.98170 -211.98140 0.0000 0.0000 0.0000 0.0000
|
||||
30 0.00018 0.0 0.0 -211.98177 -211.98177 -211.98177 -211.98159 0.0000 0.0000 0.0000 0.0000
|
||||
31 0.00010 0.0 0.0 -211.98180 -211.98180 -211.98180 -211.98169 0.0000 0.0000 0.0000 0.0000
|
||||
32 0.00006 0.0 0.0 -211.98182 -211.98182 -211.98182 -211.98176 0.0000 0.0000 0.0000 0.0000
|
||||
33 0.00004 0.0 0.0 -211.98184 -211.98184 -211.98184 -211.98180 0.0000 0.0000 0.0000 0.0000
|
||||
34 0.00003 0.0 0.0 -211.98186 -211.98186 -211.98186 -211.98183 0.0000 0.0000 0.0000 0.0000
|
||||
35 0.00002 0.0 0.0 -211.98187 -211.98187 -211.98187 -211.98185 0.0000 0.0000 0.0000 0.0000
|
||||
36 0.00002 0.0 0.0 -211.98188 -211.98188 -211.98188 -211.98186 0.0000 0.0000 0.0000 0.0000
|
||||
37 0.00001 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98188 0.0000 0.0000 0.0000 0.0000
|
||||
38 0.00001 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98188 0.0000 0.0000 0.0000 0.0000
|
||||
39 0.00001 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98189 0.0000 0.0000 0.0000 0.0000
|
||||
40 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98189 0.0000 0.0000 0.0000 0.0000
|
||||
41 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98189 0.0000 0.0000 0.0000 0.0000
|
||||
42 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98189 0.0000 0.0000 0.0000 0.0000
|
||||
43 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98190 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
||||
MAIN: 0.757537D-06 0.1D-05 0.478908D-06 0.1D-03 0.000000D+00 0.1D+11
|
||||
MAIN: convergence achieved for system relaxation
|
||||
|
||||
* Physical Quantities at step: 44
|
||||
|
||||
|
||||
total energy = -211.98190 Hartree a.u.
|
||||
kinetic energy = 94.60070 Hartree a.u.
|
||||
electrostatic energy = -198.25276 Hartree a.u.
|
||||
esr = 0.42693 Hartree a.u.
|
||||
eself = 210.64152 Hartree a.u.
|
||||
pseudopotential energy = -96.26580 Hartree a.u.
|
||||
n-l pseudopotential energy = 36.46546 Hartree a.u.
|
||||
exchange-correlation energy = -48.52950 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-23.66 -23.19 -22.79 -22.32 -22.26 -22.23 -21.79 -21.77 -21.75 -21.73
|
||||
-21.71 -21.70 -11.62 -11.56 -11.39 -10.73 -9.15 -8.69 -8.69 -8.66
|
||||
-8.64 -8.44 -8.40 -7.74 -6.24 -6.10 -6.08 -6.01 -5.95 -5.69
|
||||
-5.64 -5.25 -5.20 -4.81 -4.78 -4.41 -4.38 -4.35 -4.18 -4.03
|
||||
-4.01 -3.97 -3.68 -3.63 -3.26 -3.25 -3.18 -3.00
|
||||
|
||||
Allocated memory (kb) = 28252
|
||||
|
||||
CELL_PARAMETERS
|
||||
9.28990000 0.00000000 0.00000000
|
||||
0.00000000 16.09066419 0.00000000
|
||||
0.00000000 0.00000000 10.21470954
|
||||
|
||||
System Density [g/cm^3] : 2.6421
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000000
|
||||
|
||||
ATOMIC_POSITIONS
|
||||
O 0.318829E+01 0.148324E+02 0.122883E+01
|
||||
O 0.783231E+01 0.678704E+01 0.122883E+01
|
||||
O 0.207443E+01 0.599538E+01 0.473758E+01
|
||||
O 0.672031E+01 0.140423E+02 0.473758E+01
|
||||
O 0.396307E+01 0.112699E+02 0.787861E+01
|
||||
O 0.860802E+01 0.322296E+01 0.787861E+01
|
||||
O 0.396307E+01 0.481915E+01 0.914625E+01
|
||||
O 0.860802E+01 0.128645E+02 0.914625E+01
|
||||
O 0.318736E+01 0.125668E+01 0.558030E+01
|
||||
O 0.783324E+01 0.930201E+01 0.558030E+01
|
||||
O 0.207536E+01 0.100921E+02 0.207359E+01
|
||||
O 0.671938E+01 0.204673E+01 0.207359E+01
|
||||
Si 0.288916E+00 0.804533E+01 0.340456E+01
|
||||
Si 0.493387E+01 0.000000E+00 0.340456E+01
|
||||
Si 0.213389E+01 0.122772E+02 -0.418803E-01
|
||||
Si 0.677884E+01 0.423184E+01 -0.418803E-01
|
||||
Si 0.213389E+01 0.381349E+01 0.685203E+01
|
||||
Si 0.677884E+01 0.118588E+02 0.685203E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0000
|
||||
2 0.00 0.0000
|
||||
44 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98190 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
||||
MAIN: 0.554622D-06 0.1D-05 0.337510D-06 0.1D-03 0.000000D+00 0.1D+11
|
||||
MAIN: convergence achieved for system relaxation
|
||||
|
||||
writing restart file: /plx/userinternal/acv0/espresso/CPV/tmp//sio2_92.save
|
||||
restart file written in 0.116 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.27976 0.27976 (AU)
|
||||
ekin : 95.05553 95.05553 (AU)
|
||||
epot : -342.91850 -342.91850 (AU)
|
||||
total energy : -211.23553 -211.23553 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -211.23553 -211.23553 (AU)
|
||||
econs : -211.23553 -211.23553 (AU)
|
||||
pressure : 0.00000 0.00000 (Gpa)
|
||||
volume : 1526.90154 1526.90154 (AU)
|
||||
|
||||
|
||||
initialize : 2.35s CPU 0.22s WALL ( 1 calls)
|
||||
main_loop : 73.15s CPU 6.20s WALL ( 44 calls)
|
||||
|
||||
Called by main_loop:
|
||||
move_electro : 69.44s CPU 5.89s WALL ( 44 calls)
|
||||
ortho : 2.85s CPU 0.24s WALL ( 44 calls)
|
||||
updatc : 0.17s CPU 0.01s WALL ( 44 calls)
|
||||
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
calbec : 0.16s CPU 0.02s WALL ( 45 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 39.69s CPU 3.33s WALL ( 44 calls)
|
||||
vofrho : 3.18s CPU 0.28s WALL ( 44 calls)
|
||||
dforce : 13.80s CPU 1.18s WALL ( 1056 calls)
|
||||
calphi : 0.28s CPU 0.02s WALL ( 44 calls)
|
||||
newd : 12.00s CPU 1.02s WALL ( 44 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 1.02s CPU 0.09s WALL ( 44 calls)
|
||||
rsg : 0.38s CPU 0.03s WALL ( 44 calls)
|
||||
rhoset : 0.18s CPU 0.01s WALL ( 44 calls)
|
||||
sigset : 0.15s CPU 0.01s WALL ( 44 calls)
|
||||
tauset : 0.09s CPU 0.01s WALL ( 44 calls)
|
||||
|
||||
Small boxes:
|
||||
rhov : 31.43s CPU 2.63s WALL ( 44 calls)
|
||||
fftb : 8.61s CPU 0.70s WALL ( 1630 calls)
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.25s CPU 0.02s WALL ( 45 calls)
|
||||
nlsm1 : 1.08s CPU 0.10s WALL ( 133 calls)
|
||||
fft : 3.45s CPU 0.30s WALL ( 176 calls)
|
||||
ffts : 0.68s CPU 0.06s WALL ( 88 calls)
|
||||
fftw : 12.41s CPU 1.06s WALL ( 3168 calls)
|
||||
fft_scatter : 3.87s CPU 0.32s WALL ( 3432 calls)
|
||||
betagx : 1.11s CPU 0.09s WALL ( 1 calls)
|
||||
qradx : 0.47s CPU 0.04s WALL ( 1 calls)
|
||||
nlinit : 1.70s CPU 0.14s WALL ( 1 calls)
|
||||
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
newnlinit : 0.03s CPU 0.00s WALL ( 1 calls)
|
||||
from_restart : 0.08s CPU 0.01s WALL ( 1 calls)
|
||||
ortho_iter : 1.02s CPU 0.09s WALL ( 44 calls)
|
||||
|
||||
|
||||
CP : 1m16.22s CPU 0m 6.59s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:28:33 19Aug2012
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -29,8 +29,11 @@ Fixed in 5.4 version:
|
|||
|
||||
Incompatible changes in 5.4 version:
|
||||
|
||||
* Directories PW/tests/ and CPV/tests/ deleted, superseded by "testcode"
|
||||
tests in test-suite/
|
||||
* k+G indices "igk" no longer written to and read from file (PW only,
|
||||
will be extended to all codes)
|
||||
* Matrix inversion routines merged into "invmat" in module matrix_inversion
|
||||
* Module "gvecw", in Modules/gvecw.f90, includes previous CP module "gvecw"
|
||||
and several PW variables taken out from module "wvfct":
|
||||
qcutz, ecfixed, q2sigm, ecutwfc
|
||||
|
|
|
|||
100
PW/tests/README
100
PW/tests/README
|
|
@ -1,100 +0,0 @@
|
|||
Automatic tests for pw.x - edit and run "check-pw.x.j"
|
||||
Tests are intended to verify that a specified feature works.
|
||||
They are NOT intended to be realistic calculations!
|
||||
Do not use tests as samples for realistic calculations
|
||||
Use the examples in the examples/ subdirectory instead.
|
||||
|
||||
name system what is tested
|
||||
|
||||
atom O occupancies from input, also with spin polarization
|
||||
PBE and spin-polarized PBE
|
||||
PBE and s-PBE stress
|
||||
Ni atomic occupations: Ni d8s2 and d9s1
|
||||
berry PbTiO3 scf: Q function in real space (tqr=.true.)
|
||||
nscf: Berry phase calculation (with and without empty bands)
|
||||
b3lyp-O O B3LYP hybrid functional (spin polarized), Gamma
|
||||
b3lyp-h2o H2O structural optimization with B3LYP, unpolarized, Gamma
|
||||
cluster N,NH4,H2O Martyna-Tuckermann method for isolated systems
|
||||
NH4 Makov-Payne correction for isolated systems
|
||||
dft* Si Various flavours of XC (GGA, no hybrid-meta-nonlocal XC)
|
||||
dipole CO on Ni dipole field correction
|
||||
electric Si finite electric field using Berry's phase approach
|
||||
eval_infix Si parser
|
||||
gau-pbe Si GAU-PBE functional
|
||||
hse-si111 Si HSE hybrid functional, nq=1
|
||||
hse-si222 Si HSE hybrid functional, nq=2
|
||||
hse-si444 Si HSE hybrid functional, nq=4
|
||||
langevin H_2 Langevin dynamics, Smart Monte Carlo algorithm
|
||||
lattice H_2 all bravais lattices, CELL_PARAMETERS, a b c parameters
|
||||
Gamma and automatic k-points
|
||||
lda+U FeO LDA+U with standard and user-defined occupancies
|
||||
forces and stresses, gamma-only case
|
||||
lsda Ni fcc LSDA with starting magnetization and free occupancies
|
||||
core corrections
|
||||
davidson and cg diagonalizations
|
||||
simple, TF, local-TF mixing, ndim=4,8
|
||||
constrained occupancies: tot_magnetization, nelup+neldw
|
||||
LSDA stress
|
||||
non-scf calculation
|
||||
md Si verlet algorithm
|
||||
potential extrapolation
|
||||
wavefunction extrapolation
|
||||
metaGGA C4H6 meta-GGA
|
||||
metal Al fcc occupancies: all smearing schemes, tetrahedra
|
||||
stress in metals
|
||||
non-scf calculation with smearing and tetrahedra
|
||||
noncolin Fe bcc noncollinear magnetization
|
||||
davidson and cg diagonalizations
|
||||
constraints: atomic, atomic direction, total magnetization
|
||||
noncollinear stress
|
||||
non-scf calculation, tetrahedra
|
||||
hybrid functionals (norm-conserving)
|
||||
paw-atom O, Cu PAW
|
||||
paw-bfgs H2O PAW with bfgs
|
||||
paw-vcbfgs H2O PAW with variable-cell bfgs
|
||||
pbeq2d Cu Modified PBE functional PBEQ2D
|
||||
pbe0-si111 Si PBE0 hybrid functional, nq=1
|
||||
pbe0-si222 Si PBE0 hybrid functional, nq=2
|
||||
pbe0-si444 Si PBE0 hybrid functional, nq=4
|
||||
plugin-pw2casino interface with CASINO
|
||||
relax CO forces
|
||||
bfgs and damped dynamics
|
||||
energies, forces, bfgs with saw-like electric field
|
||||
bfgs with external forces
|
||||
relax2 Al forces in metals
|
||||
bfgs_ndim=3
|
||||
scf Si fcc davidson and cg diagonalizations
|
||||
simple, TF, local-TF mixing, ndim=4,8
|
||||
Gamma, automatic, list of k-points (tpiba, crystal, tpiba_b)
|
||||
wf_collect, disk_io, force_symmorphic, use_all_frac options
|
||||
stress with k-points and at Gamma
|
||||
non-scf calculation
|
||||
old "ncpp" format for pseudopotentials
|
||||
spinorbit Pt fcc spin-orbit + noncollinear magnetization
|
||||
spin-orbit stress
|
||||
non-scf calculation, tetrahedra
|
||||
uspp Cu fcc US PP, both single and double grid
|
||||
davidson and cg diagonalizations
|
||||
simple, TF, local-TF mixing, ndim=4,8
|
||||
stress with single and double grid
|
||||
non-scf calculation
|
||||
hybrid functionals (pbe0/hse, gamma/k, real/G-space)
|
||||
uspp1 H2O old Vanderbilt format for pseudopotentials
|
||||
Fake coulombian (1/r) pseudopotential
|
||||
uspp2 Ni fcc core corrections
|
||||
stress with core corrections
|
||||
non-scf calculation
|
||||
vc-relax As Variable-cell optimization (both damped dynamics and bfgs)
|
||||
at zero pressure and under an external pressure
|
||||
vc-md As Variable-cell dynamics (Wentzcovitch dynamics)
|
||||
at zero pressure and under an external pressure
|
||||
vdw-d C Dispersion (van der Waals) interactions with DFT-D (Grimme)
|
||||
vdw[1-4] C As above, with vdW-DF[1-4] (nonlocal) functionals
|
||||
vdw5 C As above, with vdW-DF-C09 (nonlocal) functionals
|
||||
vdw-ts C As above, Tkatchenko-Scheffler
|
||||
xdm C XDM dispersion correction.
|
||||
|
||||
Tests are still missing for:
|
||||
forces with core corrections
|
||||
pw91
|
||||
'bands'
|
||||
|
|
@ -1,25 +0,0 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
/
|
||||
&system
|
||||
ibrav=1,
|
||||
celldm(1)=10.0,
|
||||
nat=1,
|
||||
ntyp=1,
|
||||
nbnd=6,
|
||||
ecutwfc=25.0,
|
||||
ecutrho=200.0,
|
||||
occupations='from_input',
|
||||
nspin=2
|
||||
/
|
||||
&electrons
|
||||
mixing_beta=0.25,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 15.99994 O.pz-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
O 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS {gamma}
|
||||
OCCUPATIONS
|
||||
1.0 1.0000000000 1.0000000000 1.0000000000 0.0 0.0
|
||||
1.0 0.3333333333 0.3333333333 0.3333333333 0.0 0.0
|
||||
|
|
@ -1,316 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11915) starts on 19Dec2015 at 9:43:36
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/atom-lsda.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 1597 793 193 47833 16879 2103
|
||||
Tot 799 397 97
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.4125 (alat units) 4.1250 (a.u.) for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 10.0000 a.u.
|
||||
unit-cell volume = 1000.0000 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 6.00
|
||||
number of Kohn-Sham states= 6
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 200.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.2500
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for O read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/O.pz-rrkjus.UPF
|
||||
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
O 6.00 15.99994 O ( 1.00)
|
||||
|
||||
Starting magnetic structure
|
||||
atomic species magnetization
|
||||
O 0.000
|
||||
|
||||
48 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
||||
Dense grid: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
|
||||
|
||||
Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
|
||||
|
||||
Occupations read from input
|
||||
|
||||
Spin-up
|
||||
|
||||
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
||||
|
||||
Spin-down
|
||||
|
||||
1.0000 0.3333 0.3333 0.3333 0.0000 0.0000
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6)
|
||||
NL pseudopotentials 0.13 Mb ( 1052, 8)
|
||||
Each V/rho on FFT grid 2.78 Mb ( 91125, 2)
|
||||
Each G-vector array 0.18 Mb ( 23917)
|
||||
G-vector shells 0.00 Mb ( 424)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.19 Mb ( 1052, 24)
|
||||
Each subspace H/S matrix 0.00 Mb ( 24, 24)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
|
||||
Arrays for rho mixing 11.12 Mb ( 91125, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 6.00000, renormalised to 6.00000
|
||||
|
||||
negative rho (up, down): 5.210E-06 5.210E-06
|
||||
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.2 secs
|
||||
|
||||
per-process dynamical memory: 25.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 6.5
|
||||
|
||||
negative rho (up, down): 5.100E-06 3.581E-06
|
||||
|
||||
total cpu time spent up to now is 1.4 secs
|
||||
|
||||
total energy = -31.33922025 Ry
|
||||
Harris-Foulkes estimate = -31.29443486 Ry
|
||||
estimated scf accuracy < 0.07324477 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.22E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 5.365E-03 8.218E-03
|
||||
|
||||
total cpu time spent up to now is 1.6 secs
|
||||
|
||||
total energy = -31.39998947 Ry
|
||||
Harris-Foulkes estimate = -31.33960662 Ry
|
||||
estimated scf accuracy < 0.04369024 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.28E-04, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 4.067E-03 5.846E-03
|
||||
|
||||
total cpu time spent up to now is 1.7 secs
|
||||
|
||||
total energy = -31.40417466 Ry
|
||||
Harris-Foulkes estimate = -31.40393928 Ry
|
||||
estimated scf accuracy < 0.00032025 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.34E-06, avg # of iterations = 7.0
|
||||
|
||||
negative rho (up, down): 3.134E-03 3.859E-03
|
||||
|
||||
total cpu time spent up to now is 1.9 secs
|
||||
|
||||
total energy = -31.40453862 Ry
|
||||
Harris-Foulkes estimate = -31.40429094 Ry
|
||||
estimated scf accuracy < 0.00005384 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.97E-07, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 2.271E-03 2.501E-03
|
||||
|
||||
total cpu time spent up to now is 2.1 secs
|
||||
|
||||
total energy = -31.40462010 Ry
|
||||
Harris-Foulkes estimate = -31.40455441 Ry
|
||||
estimated scf accuracy < 0.00001083 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.81E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.520E-03 1.698E-03
|
||||
|
||||
total cpu time spent up to now is 2.3 secs
|
||||
|
||||
total energy = -31.40464505 Ry
|
||||
Harris-Foulkes estimate = -31.40462256 Ry
|
||||
estimated scf accuracy < 0.00000267 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.45E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.465E-05 2.309E-07
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 5.9925 magn: 1.9992 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 2.4 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-24.3321 -9.6433 -9.6432 -9.6432 -0.4597 4.4805
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-21.1127 -6.6334 -6.6334 -6.6334 -0.3151 4.5500
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -6.6334 -0.4597
|
||||
|
||||
! total energy = -31.40468356 Ry
|
||||
Harris-Foulkes estimate = -31.40464559 Ry
|
||||
estimated scf accuracy < 4.6E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -32.01483433 Ry
|
||||
hartree contribution = 17.23601599 Ry
|
||||
xc contribution = -6.41159421 Ry
|
||||
ewald contribution = -10.21427100 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.56s CPU 0.94s WALL ( 1 calls)
|
||||
electrons : 1.15s CPU 1.29s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.17s WALL ( 1 calls)
|
||||
potinit : 0.05s CPU 0.07s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.16s CPU 0.19s WALL ( 7 calls)
|
||||
sum_band : 0.45s CPU 0.46s WALL ( 7 calls)
|
||||
v_of_rho : 0.23s CPU 0.24s WALL ( 8 calls)
|
||||
newd : 0.20s CPU 0.21s WALL ( 8 calls)
|
||||
mix_rho : 0.09s CPU 0.09s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU 0.01s WALL ( 30 calls)
|
||||
regterg : 0.14s CPU 0.18s WALL ( 14 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 14 calls)
|
||||
addusdens : 0.33s CPU 0.34s WALL ( 7 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.12s CPU 0.18s WALL ( 59 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 59 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 43 calls)
|
||||
rdiaghg : 0.01s CPU 0.14s WALL ( 57 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 59 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU 0.03s WALL ( 73 calls)
|
||||
fft : 0.20s CPU 0.32s WALL ( 125 calls)
|
||||
ffts : 0.02s CPU 0.02s WALL ( 30 calls)
|
||||
fftw : 0.08s CPU 0.13s WALL ( 300 calls)
|
||||
interpolate : 0.07s CPU 0.09s WALL ( 30 calls)
|
||||
davcio : 0.00s CPU 0.02s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 1.78s CPU 2.82s WALL
|
||||
|
||||
|
||||
This run was terminated on: 9:43:38 19Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,30 +0,0 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
/
|
||||
&system
|
||||
ibrav=1,
|
||||
celldm(1)=12.0,
|
||||
nat=1,
|
||||
ntyp=1,
|
||||
nbnd=6,
|
||||
nosym=.true.,
|
||||
ecutwfc=24.0,
|
||||
ecutrho=288.0,
|
||||
occupations='from_input',
|
||||
nspin=2,
|
||||
starting_magnetization(1)=0.5d0,
|
||||
one_atom_occupations=.true.,
|
||||
/
|
||||
&electrons
|
||||
mixing_beta=0.25,
|
||||
conv_thr=1.0E-8,
|
||||
startingwfc='atomic'
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni 0.0 Ni.pbe-nd-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Ni 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS (gamma)
|
||||
OCCUPATIONS
|
||||
1.0 1.0 1.0 1.0 1.0 1.0
|
||||
0.0 0.8 0.8 0.8 0.8 0.8
|
||||
|
|
@ -1,452 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11915) starts on 19Dec2015 at 9:43:38
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/atom-occ1.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 3305 1101 277 142945 27609 3407
|
||||
Tot 1653 551 139
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 6
|
||||
kinetic-energy cutoff = 24.0000 Ry
|
||||
charge density cutoff = 288.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.2500
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF
|
||||
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Ni 10.00 58.69340 Ni( 1.00)
|
||||
|
||||
Starting magnetic structure
|
||||
atomic species magnetization
|
||||
Ni 0.500
|
||||
|
||||
No symmetry found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
||||
Dense grid: 71473 G-vectors FFT dimensions: ( 72, 72, 72)
|
||||
|
||||
Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40)
|
||||
|
||||
Occupations read from input
|
||||
|
||||
Spin-up
|
||||
|
||||
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
||||
|
||||
Spin-down
|
||||
|
||||
0.0000 0.8000 0.8000 0.8000 0.8000 0.8000
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.16 Mb ( 1704, 6)
|
||||
Atomic wavefunctions 0.16 Mb ( 1704, 6)
|
||||
NL pseudopotentials 0.47 Mb ( 1704, 18)
|
||||
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
|
||||
Each G-vector array 0.55 Mb ( 71473)
|
||||
G-vector shells 0.01 Mb ( 878)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.31 Mb ( 1704, 24)
|
||||
Each subspace H/S matrix 0.00 Mb ( 24, 24)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 6)
|
||||
Arrays for rho mixing 45.56 Mb ( 373248, 8)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000024 0.000000
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 9.99954, renormalised to 10.00000
|
||||
|
||||
negative rho (up, down): 1.002E-08 3.339E-09
|
||||
Starting wfc are 6 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 2.9 secs
|
||||
|
||||
per-process dynamical memory: 97.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.2 secs
|
||||
|
||||
total energy = -85.44514751 Ry
|
||||
Harris-Foulkes estimate = -85.36975490 Ry
|
||||
estimated scf accuracy < 0.24501101 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.45E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 6.314E-03 2.690E-02
|
||||
|
||||
total cpu time spent up to now is 7.4 secs
|
||||
|
||||
total energy = -85.53993243 Ry
|
||||
Harris-Foulkes estimate = -85.44707287 Ry
|
||||
estimated scf accuracy < 0.14547416 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.45E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 3.510E-03 2.054E-02
|
||||
|
||||
total cpu time spent up to now is 9.6 secs
|
||||
|
||||
total energy = -85.54999876 Ry
|
||||
Harris-Foulkes estimate = -85.54707574 Ry
|
||||
estimated scf accuracy < 0.00069091 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.91E-06, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 1.462E-03 1.576E-02
|
||||
|
||||
total cpu time spent up to now is 11.8 secs
|
||||
|
||||
total energy = -85.55288921 Ry
|
||||
Harris-Foulkes estimate = -85.55081710 Ry
|
||||
estimated scf accuracy < 0.00008111 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.11E-07, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 5.444E-04 1.108E-02
|
||||
|
||||
total cpu time spent up to now is 14.1 secs
|
||||
|
||||
total energy = -85.55380239 Ry
|
||||
Harris-Foulkes estimate = -85.55293395 Ry
|
||||
estimated scf accuracy < 0.00001916 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.92E-07, avg # of iterations = 3.5
|
||||
|
||||
negative rho (up, down): 2.113E-04 7.478E-03
|
||||
|
||||
total cpu time spent up to now is 16.3 secs
|
||||
|
||||
total energy = -85.55416758 Ry
|
||||
Harris-Foulkes estimate = -85.55382438 Ry
|
||||
estimated scf accuracy < 0.00001435 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.44E-07, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 1.083E-04 5.931E-03
|
||||
|
||||
total cpu time spent up to now is 18.6 secs
|
||||
|
||||
total energy = -85.55514805 Ry
|
||||
Harris-Foulkes estimate = -85.55417346 Ry
|
||||
estimated scf accuracy < 0.00001256 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 8 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.26E-07, avg # of iterations = 3.5
|
||||
|
||||
negative rho (up, down): 1.738E-05 3.885E-03
|
||||
|
||||
total cpu time spent up to now is 20.9 secs
|
||||
|
||||
total energy = -85.55465918 Ry
|
||||
Harris-Foulkes estimate = -85.55539117 Ry
|
||||
estimated scf accuracy < 0.00137519 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 9 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.26E-07, avg # of iterations = 3.5
|
||||
|
||||
negative rho (up, down): 3.658E-06 2.464E-03
|
||||
|
||||
total cpu time spent up to now is 23.2 secs
|
||||
|
||||
total energy = -85.55482301 Ry
|
||||
Harris-Foulkes estimate = -85.55481357 Ry
|
||||
estimated scf accuracy < 0.00005766 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 10 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.26E-07, avg # of iterations = 3.5
|
||||
|
||||
negative rho (up, down): 1.027E-06 1.635E-03
|
||||
|
||||
total cpu time spent up to now is 25.4 secs
|
||||
|
||||
total energy = -85.55492667 Ry
|
||||
Harris-Foulkes estimate = -85.55484707 Ry
|
||||
estimated scf accuracy < 0.00001630 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 11 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.26E-07, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 2.353E-07 1.076E-03
|
||||
|
||||
total cpu time spent up to now is 27.7 secs
|
||||
|
||||
total energy = -85.55497947 Ry
|
||||
Harris-Foulkes estimate = -85.55492695 Ry
|
||||
estimated scf accuracy < 0.00000995 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 12 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.95E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 2.666E-08 6.946E-04
|
||||
|
||||
total cpu time spent up to now is 29.9 secs
|
||||
|
||||
total energy = -85.55500482 Ry
|
||||
Harris-Foulkes estimate = -85.55498089 Ry
|
||||
estimated scf accuracy < 0.00000012 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 13 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.21E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.000E+00 4.568E-04
|
||||
|
||||
total cpu time spent up to now is 32.2 secs
|
||||
|
||||
total energy = -85.55501341 Ry
|
||||
Harris-Foulkes estimate = -85.55500491 Ry
|
||||
estimated scf accuracy < 0.00000055 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 14 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.21E-09, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.000E+00 2.910E-04
|
||||
|
||||
total cpu time spent up to now is 34.5 secs
|
||||
|
||||
total energy = -85.55502736 Ry
|
||||
Harris-Foulkes estimate = -85.55501348 Ry
|
||||
estimated scf accuracy < 0.00000025 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 15 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.21E-09, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 0.000E+00 1.804E-04
|
||||
|
||||
total cpu time spent up to now is 36.7 secs
|
||||
|
||||
total energy = -85.55503246 Ry
|
||||
Harris-Foulkes estimate = -85.55502744 Ry
|
||||
estimated scf accuracy < 0.00000088 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 16 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.21E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.000E+00 1.333E-06
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 9.8929 magn: 1.9046 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 38.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
||||
|
||||
-4.4380 -4.5408 -4.5265 -4.5265 -4.5408 -4.5265
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
||||
|
||||
-3.4815 -3.4140 -3.3987 -3.3987 -3.4140 -3.3987
|
||||
|
||||
! total energy = -85.55503709 Ry
|
||||
Harris-Foulkes estimate = -85.55503257 Ry
|
||||
estimated scf accuracy < 6.1E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -80.18417167 Ry
|
||||
hartree contribution = 48.31103696 Ry
|
||||
xc contribution = -30.03775672 Ry
|
||||
ewald contribution = -23.64414566 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 16 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 2.70s CPU 2.83s WALL ( 1 calls)
|
||||
electrons : 32.60s CPU 36.07s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.90s CPU 0.94s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.04s CPU 1.05s WALL ( 16 calls)
|
||||
sum_band : 13.61s CPU 15.34s WALL ( 16 calls)
|
||||
v_of_rho : 12.36s CPU 12.58s WALL ( 17 calls)
|
||||
newd : 4.42s CPU 5.98s WALL ( 17 calls)
|
||||
mix_rho : 1.22s CPU 1.23s WALL ( 16 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.05s CPU 0.06s WALL ( 68 calls)
|
||||
regterg : 0.92s CPU 0.94s WALL ( 32 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
addusdens : 11.76s CPU 13.43s WALL ( 16 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.81s CPU 0.82s WALL ( 111 calls)
|
||||
s_psi : 0.02s CPU 0.01s WALL ( 113 calls)
|
||||
g_psi : 0.02s CPU 0.03s WALL ( 77 calls)
|
||||
rdiaghg : 0.02s CPU 0.01s WALL ( 109 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU 0.02s WALL ( 111 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.02s CPU 0.03s WALL ( 145 calls)
|
||||
fft : 6.09s CPU 6.10s WALL ( 517 calls)
|
||||
ffts : 0.04s CPU 0.08s WALL ( 66 calls)
|
||||
fftw : 0.46s CPU 0.45s WALL ( 692 calls)
|
||||
interpolate : 1.09s CPU 1.13s WALL ( 66 calls)
|
||||
davcio : 0.00s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 35.40s CPU 39.10s WALL
|
||||
|
||||
|
||||
This run was terminated on: 9:44:18 19Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,30 +0,0 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
/
|
||||
&system
|
||||
ibrav=1,
|
||||
celldm(1)=12.0,
|
||||
nat=1,
|
||||
ntyp=1,
|
||||
nbnd=6,
|
||||
nosym=.true.,
|
||||
ecutwfc=24.0,
|
||||
ecutrho=288.0,
|
||||
occupations='from_input',
|
||||
nspin=2,
|
||||
starting_magnetization(1)=0.5d0,
|
||||
one_atom_occupations=.true.,
|
||||
/
|
||||
&electrons
|
||||
mixing_beta=0.25,
|
||||
conv_thr=1.0E-8,
|
||||
startingwfc='atomic'
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni 0.0 Ni.pbe-nd-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Ni 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS (gamma)
|
||||
OCCUPATIONS
|
||||
1.0 1.0 1.0 1.0 1.0 1.0
|
||||
1.0 0.6 0.6 0.6 0.6 0.6
|
||||
|
|
@ -1,360 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11915) starts on 19Dec2015 at 9:44:18
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/atom-occ2.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 3305 1101 277 142945 27609 3407
|
||||
Tot 1653 551 139
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 10.00
|
||||
number of Kohn-Sham states= 6
|
||||
kinetic-energy cutoff = 24.0000 Ry
|
||||
charge density cutoff = 288.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.2500
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF
|
||||
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Ni 10.00 58.69340 Ni( 1.00)
|
||||
|
||||
Starting magnetic structure
|
||||
atomic species magnetization
|
||||
Ni 0.500
|
||||
|
||||
No symmetry found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
||||
Dense grid: 71473 G-vectors FFT dimensions: ( 72, 72, 72)
|
||||
|
||||
Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40)
|
||||
|
||||
Occupations read from input
|
||||
|
||||
Spin-up
|
||||
|
||||
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
||||
|
||||
Spin-down
|
||||
|
||||
1.0000 0.6000 0.6000 0.6000 0.6000 0.6000
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.16 Mb ( 1704, 6)
|
||||
Atomic wavefunctions 0.16 Mb ( 1704, 6)
|
||||
NL pseudopotentials 0.47 Mb ( 1704, 18)
|
||||
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
|
||||
Each G-vector array 0.55 Mb ( 71473)
|
||||
G-vector shells 0.01 Mb ( 878)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.31 Mb ( 1704, 24)
|
||||
Each subspace H/S matrix 0.00 Mb ( 24, 24)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 6)
|
||||
Arrays for rho mixing 45.56 Mb ( 373248, 8)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000024 0.000000
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 9.99954, renormalised to 10.00000
|
||||
|
||||
negative rho (up, down): 1.002E-08 3.339E-09
|
||||
Starting wfc are 6 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 2.8 secs
|
||||
|
||||
per-process dynamical memory: 97.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.1 secs
|
||||
|
||||
total energy = -85.39265606 Ry
|
||||
Harris-Foulkes estimate = -85.49512669 Ry
|
||||
estimated scf accuracy < 0.49485381 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.17 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.95E-03, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 1.007E-04 1.158E-05
|
||||
|
||||
total cpu time spent up to now is 7.4 secs
|
||||
|
||||
total energy = -85.43919414 Ry
|
||||
Harris-Foulkes estimate = -85.43008060 Ry
|
||||
estimated scf accuracy < 0.11805112 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.21 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.18E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.353E-03 3.501E-04
|
||||
|
||||
total cpu time spent up to now is 9.7 secs
|
||||
|
||||
total energy = -85.47137600 Ry
|
||||
Harris-Foulkes estimate = -85.45283367 Ry
|
||||
estimated scf accuracy < 0.02502402 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.14 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.50E-04, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 1.786E-03 5.670E-04
|
||||
|
||||
total cpu time spent up to now is 12.0 secs
|
||||
|
||||
total energy = -85.47337116 Ry
|
||||
Harris-Foulkes estimate = -85.47195527 Ry
|
||||
estimated scf accuracy < 0.00260307 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.09 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.60E-05, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 8.743E-04 2.815E-04
|
||||
|
||||
total cpu time spent up to now is 14.3 secs
|
||||
|
||||
total energy = -85.47411887 Ry
|
||||
Harris-Foulkes estimate = -85.47352975 Ry
|
||||
estimated scf accuracy < 0.00002908 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.07 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.91E-07, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 3.849E-04 1.686E-04
|
||||
|
||||
total cpu time spent up to now is 16.6 secs
|
||||
|
||||
total energy = -85.47442461 Ry
|
||||
Harris-Foulkes estimate = -85.47412705 Ry
|
||||
estimated scf accuracy < 0.00001503 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.07 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.50E-07, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 1.621E-04 4.680E-05
|
||||
|
||||
total cpu time spent up to now is 19.0 secs
|
||||
|
||||
total energy = -85.47459650 Ry
|
||||
Harris-Foulkes estimate = -85.47442733 Ry
|
||||
estimated scf accuracy < 0.00000124 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.06 Bohr mag/cell
|
||||
|
||||
iteration # 8 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.24E-08, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 6.095E-05 1.383E-05
|
||||
|
||||
total cpu time spent up to now is 21.3 secs
|
||||
|
||||
total energy = -85.47471154 Ry
|
||||
Harris-Foulkes estimate = -85.47459758 Ry
|
||||
estimated scf accuracy < 0.00000074 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.06 Bohr mag/cell
|
||||
|
||||
iteration # 9 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.36E-09, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 1.916E-05 3.318E-06
|
||||
|
||||
total cpu time spent up to now is 23.6 secs
|
||||
|
||||
total energy = -85.47477574 Ry
|
||||
Harris-Foulkes estimate = -85.47471170 Ry
|
||||
estimated scf accuracy < 0.00000026 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.06 Bohr mag/cell
|
||||
|
||||
iteration # 10 ecut= 24.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.63E-09, avg # of iterations = 3.0
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 9.8800 magn: 2.0136 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 25.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
||||
|
||||
-5.2147 -9.4513 -9.4493 -9.4493 -9.4513 -9.4493
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
||||
|
||||
-4.8787 -7.3284 -7.3254 -7.3254 -7.3284 -7.3254
|
||||
|
||||
! total energy = -85.47485582 Ry
|
||||
Harris-Foulkes estimate = -85.47477584 Ry
|
||||
estimated scf accuracy < 5.1E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -77.68768436 Ry
|
||||
hartree contribution = 45.33448557 Ry
|
||||
xc contribution = -29.47751136 Ry
|
||||
ewald contribution = -23.64414566 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.06 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 10 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 2.61s CPU 2.77s WALL ( 1 calls)
|
||||
electrons : 20.96s CPU 23.10s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.88s CPU 0.93s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.56s CPU 0.57s WALL ( 10 calls)
|
||||
sum_band : 8.46s CPU 9.51s WALL ( 10 calls)
|
||||
v_of_rho : 8.75s CPU 8.92s WALL ( 11 calls)
|
||||
newd : 2.82s CPU 3.87s WALL ( 11 calls)
|
||||
mix_rho : 0.71s CPU 0.71s WALL ( 10 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.04s CPU 0.04s WALL ( 44 calls)
|
||||
regterg : 0.50s CPU 0.49s WALL ( 20 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
addusdens : 7.31s CPU 8.35s WALL ( 10 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.42s CPU 0.44s WALL ( 66 calls)
|
||||
s_psi : 0.02s CPU 0.01s WALL ( 68 calls)
|
||||
g_psi : 0.02s CPU 0.01s WALL ( 44 calls)
|
||||
rdiaghg : 0.01s CPU 0.01s WALL ( 64 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.01s WALL ( 66 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.02s CPU 0.02s WALL ( 88 calls)
|
||||
fft : 3.91s CPU 3.90s WALL ( 331 calls)
|
||||
ffts : 0.05s CPU 0.04s WALL ( 42 calls)
|
||||
fftw : 0.24s CPU 0.25s WALL ( 382 calls)
|
||||
interpolate : 0.70s CPU 0.71s WALL ( 42 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 23.69s CPU 25.99s WALL
|
||||
|
||||
|
||||
This run was terminated on: 9:44:44 19Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,25 +0,0 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
tstress=.true.
|
||||
/
|
||||
&system
|
||||
ibrav=1,
|
||||
celldm(1)=10.0,
|
||||
nat=1,
|
||||
ntyp=1,
|
||||
nbnd=6,
|
||||
ecutwfc=25.0,
|
||||
ecutrho=200.0,
|
||||
occupations='from_input',
|
||||
/
|
||||
&electrons
|
||||
mixing_beta=0.25,
|
||||
conv_thr=1.0e-8
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 15.99994 O.pbe-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
O 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS {gamma}
|
||||
OCCUPATIONS
|
||||
2.0 1.3333333333 1.3333333333 1.3333333333 0.0 0.0
|
||||
|
|
@ -1,286 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11887M) starts on 2Dec2015 at 11:46:44
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/atom-pbe.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 1597 793 193 47833 16879 2103
|
||||
Tot 799 397 97
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 10.0000 a.u.
|
||||
unit-cell volume = 1000.0000 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 6.00
|
||||
number of Kohn-Sham states= 6
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 200.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.2500
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for O read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/O.pbe-rrkjus.UPF
|
||||
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
O 6.00 15.99994 O ( 1.00)
|
||||
|
||||
48 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
Dense grid: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
|
||||
|
||||
Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
|
||||
|
||||
Occupations read from input
|
||||
|
||||
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6)
|
||||
NL pseudopotentials 0.13 Mb ( 1052, 8)
|
||||
Each V/rho on FFT grid 1.39 Mb ( 91125)
|
||||
Each G-vector array 0.18 Mb ( 23917)
|
||||
G-vector shells 0.00 Mb ( 424)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.19 Mb ( 1052, 24)
|
||||
Each subspace H/S matrix 0.00 Mb ( 24, 24)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
|
||||
Arrays for rho mixing 11.12 Mb ( 91125, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 6.00000, renormalised to 6.00000
|
||||
|
||||
negative rho (up, down): 7.581E-06 0.000E+00
|
||||
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
per-process dynamical memory: 22.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 7.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.67E-06, avg # of iterations = 8.0
|
||||
|
||||
negative rho (up, down): 6.095E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.8 secs
|
||||
|
||||
total energy = -31.37474557 Ry
|
||||
Harris-Foulkes estimate = -31.37473796 Ry
|
||||
estimated scf accuracy < 0.00028243 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.71E-06, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 1.238E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.0 secs
|
||||
|
||||
total energy = -31.37478810 Ry
|
||||
Harris-Foulkes estimate = -31.37475011 Ry
|
||||
estimated scf accuracy < 0.00012973 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.16E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 2.081E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.1 secs
|
||||
|
||||
total energy = -31.37480812 Ry
|
||||
Harris-Foulkes estimate = -31.37479818 Ry
|
||||
estimated scf accuracy < 0.00001220 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.03E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.175E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.3 secs
|
||||
|
||||
total energy = -31.37480596 Ry
|
||||
Harris-Foulkes estimate = -31.37480894 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.32E-10, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 6.873E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.4 secs
|
||||
|
||||
total energy = -31.37480488 Ry
|
||||
Harris-Foulkes estimate = -31.37480601 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
iteration # 6 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.78E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 4.481E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.6 secs
|
||||
|
||||
total energy = -31.37480484 Ry
|
||||
Harris-Foulkes estimate = -31.37480488 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.78E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 4.817E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.7 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-23.2953 -8.2857 -8.2857 -8.2857 -0.5478 4.3552
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -8.2857 -0.5478
|
||||
|
||||
! total energy = -31.37480299 Ry
|
||||
Harris-Foulkes estimate = -31.37480484 Ry
|
||||
estimated scf accuracy < 2.9E-10 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -31.90040182 Ry
|
||||
hartree contribution = 17.20543716 Ry
|
||||
xc contribution = -6.46556732 Ry
|
||||
ewald contribution = -10.21427100 Ry
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -14.46
|
||||
-0.00009827 0.00000000 0.00000000 -14.46 0.00 0.00
|
||||
0.00000000 -0.00009827 0.00000000 0.00 -14.46 0.00
|
||||
0.00000000 0.00000000 -0.00009827 0.00 0.00 -14.46
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.50s CPU 0.52s WALL ( 1 calls)
|
||||
electrons : 1.08s CPU 1.16s WALL ( 1 calls)
|
||||
stress : 0.18s CPU 0.18s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.08s CPU 0.09s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.09s CPU 0.09s WALL ( 8 calls)
|
||||
sum_band : 0.28s CPU 0.28s WALL ( 8 calls)
|
||||
v_of_rho : 0.55s CPU 0.56s WALL ( 8 calls)
|
||||
newd : 0.15s CPU 0.15s WALL ( 8 calls)
|
||||
mix_rho : 0.04s CPU 0.04s WALL ( 8 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.01s WALL ( 17 calls)
|
||||
regterg : 0.08s CPU 0.09s WALL ( 8 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
addusdens : 0.21s CPU 0.21s WALL ( 8 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.06s CPU 0.07s WALL ( 36 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 36 calls)
|
||||
g_psi : 0.01s CPU 0.00s WALL ( 27 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 34 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 45 calls)
|
||||
fft : 0.15s CPU 0.20s WALL ( 133 calls)
|
||||
ffts : 0.00s CPU 0.01s WALL ( 16 calls)
|
||||
fftw : 0.06s CPU 0.06s WALL ( 172 calls)
|
||||
interpolate : 0.04s CPU 0.04s WALL ( 16 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
|
||||
PWSCF : 1.84s CPU 1.94s WALL
|
||||
|
||||
|
||||
This run was terminated on: 11:46:46 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,27 +0,0 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
tstress=.true.
|
||||
/
|
||||
&system
|
||||
ibrav=1,
|
||||
celldm(1)=10.0,
|
||||
nat=1,
|
||||
ntyp=1,
|
||||
nbnd=6,
|
||||
ecutwfc=25.0,
|
||||
ecutrho=200.0,
|
||||
occupations='from_input',
|
||||
nspin=2
|
||||
/
|
||||
&electrons
|
||||
mixing_beta=0.25,
|
||||
conv_thr=1.0e-8
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 15.99994 O.pbe-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
O 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS {gamma}
|
||||
OCCUPATIONS
|
||||
1.0 1.0000000000 1.0000000000 1.0000000000 0.0 0.0
|
||||
1.0 0.3333333333 0.3333333333 0.3333333333 0.0 0.0
|
||||
|
|
@ -1,386 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11915) starts on 19Dec2015 at 9:44:46
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/atom-sigmapbe.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 1597 793 193 47833 16879 2103
|
||||
Tot 799 397 97
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.4125 (alat units) 4.1250 (a.u.) for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 10.0000 a.u.
|
||||
unit-cell volume = 1000.0000 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 6.00
|
||||
number of Kohn-Sham states= 6
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 200.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.2500
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for O read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/O.pbe-rrkjus.UPF
|
||||
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
O 6.00 15.99994 O ( 1.00)
|
||||
|
||||
Starting magnetic structure
|
||||
atomic species magnetization
|
||||
O 0.000
|
||||
|
||||
48 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
||||
Dense grid: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
|
||||
|
||||
Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
|
||||
|
||||
Occupations read from input
|
||||
|
||||
Spin-up
|
||||
|
||||
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
||||
|
||||
Spin-down
|
||||
|
||||
1.0000 0.3333 0.3333 0.3333 0.0000 0.0000
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6)
|
||||
NL pseudopotentials 0.13 Mb ( 1052, 8)
|
||||
Each V/rho on FFT grid 2.78 Mb ( 91125, 2)
|
||||
Each G-vector array 0.18 Mb ( 23917)
|
||||
G-vector shells 0.00 Mb ( 424)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.19 Mb ( 1052, 24)
|
||||
Each subspace H/S matrix 0.00 Mb ( 24, 24)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
|
||||
Arrays for rho mixing 11.12 Mb ( 91125, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 6.00000, renormalised to 6.00000
|
||||
|
||||
negative rho (up, down): 3.791E-06 3.791E-06
|
||||
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
per-process dynamical memory: 28.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 6.5
|
||||
|
||||
negative rho (up, down): 3.603E-06 2.558E-06
|
||||
|
||||
total cpu time spent up to now is 1.0 secs
|
||||
|
||||
total energy = -31.42250911 Ry
|
||||
Harris-Foulkes estimate = -31.37473853 Ry
|
||||
estimated scf accuracy < 0.07309318 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.22E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 4.974E-03 7.832E-03
|
||||
|
||||
total cpu time spent up to now is 1.3 secs
|
||||
|
||||
total energy = -31.48680846 Ry
|
||||
Harris-Foulkes estimate = -31.42284589 Ry
|
||||
estimated scf accuracy < 0.04338133 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.23E-04, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 3.739E-03 5.476E-03
|
||||
|
||||
total cpu time spent up to now is 1.6 secs
|
||||
|
||||
total energy = -31.49065417 Ry
|
||||
Harris-Foulkes estimate = -31.49010164 Ry
|
||||
estimated scf accuracy < 0.00031459 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.24E-06, avg # of iterations = 7.0
|
||||
|
||||
negative rho (up, down): 2.880E-03 3.630E-03
|
||||
|
||||
total cpu time spent up to now is 1.9 secs
|
||||
|
||||
total energy = -31.49116619 Ry
|
||||
Harris-Foulkes estimate = -31.49076335 Ry
|
||||
estimated scf accuracy < 0.00004008 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.68E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 2.078E-03 2.335E-03
|
||||
|
||||
total cpu time spent up to now is 2.1 secs
|
||||
|
||||
total energy = -31.49103354 Ry
|
||||
Harris-Foulkes estimate = -31.49118900 Ry
|
||||
estimated scf accuracy < 0.00001202 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.00E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.387E-03 1.571E-03
|
||||
|
||||
total cpu time spent up to now is 2.4 secs
|
||||
|
||||
total energy = -31.49102618 Ry
|
||||
Harris-Foulkes estimate = -31.49103846 Ry
|
||||
estimated scf accuracy < 0.00000077 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.28E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 9.256E-04 1.044E-03
|
||||
|
||||
total cpu time spent up to now is 2.7 secs
|
||||
|
||||
total energy = -31.49107335 Ry
|
||||
Harris-Foulkes estimate = -31.49102707 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 8 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.01E-10, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 5.988E-04 6.754E-04
|
||||
|
||||
total cpu time spent up to now is 3.0 secs
|
||||
|
||||
total energy = -31.49103020 Ry
|
||||
Harris-Foulkes estimate = -31.49107377 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 9 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.37E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 3.796E-04 4.306E-04
|
||||
|
||||
total cpu time spent up to now is 3.3 secs
|
||||
|
||||
total energy = -31.49100971 Ry
|
||||
Harris-Foulkes estimate = -31.49103029 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 10 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.85E-10, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 2.373E-04 2.731E-04
|
||||
|
||||
total cpu time spent up to now is 3.6 secs
|
||||
|
||||
total energy = -31.49100424 Ry
|
||||
Harris-Foulkes estimate = -31.49100980 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 11 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.63E-10, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 1.111E-05 2.655E-07
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 5.9921 magn: 1.9992 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 3.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-24.6105 -9.5350 -9.5350 -9.5350 -0.6504 4.2820
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-21.2305 -6.3592 -6.3592 -6.3592 -0.4257 4.4441
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -6.3592 -0.6504
|
||||
|
||||
! total energy = -31.49101032 Ry
|
||||
Harris-Foulkes estimate = -31.49100429 Ry
|
||||
estimated scf accuracy < 9.0E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -31.96175336 Ry
|
||||
hartree contribution = 17.29522001 Ry
|
||||
xc contribution = -6.61020597 Ry
|
||||
ewald contribution = -10.21427100 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 11 iterations
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -14.98
|
||||
-0.00010182 0.00000000 0.00000000 -14.98 0.00 0.00
|
||||
0.00000000 -0.00010182 0.00000000 0.00 -14.98 0.00
|
||||
0.00000000 0.00000000 -0.00010182 0.00 0.00 -14.98
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.68s CPU 0.70s WALL ( 1 calls)
|
||||
electrons : 3.15s CPU 3.17s WALL ( 1 calls)
|
||||
stress : 0.22s CPU 0.22s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.19s CPU 0.20s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.24s CPU 0.25s WALL ( 11 calls)
|
||||
sum_band : 0.71s CPU 0.72s WALL ( 11 calls)
|
||||
v_of_rho : 1.78s CPU 1.80s WALL ( 12 calls)
|
||||
newd : 0.28s CPU 0.28s WALL ( 12 calls)
|
||||
mix_rho : 0.17s CPU 0.17s WALL ( 11 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU 0.02s WALL ( 48 calls)
|
||||
regterg : 0.23s CPU 0.23s WALL ( 22 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 22 calls)
|
||||
addusdens : 0.51s CPU 0.53s WALL ( 11 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.17s CPU 0.18s WALL ( 89 calls)
|
||||
s_psi : 0.01s CPU 0.00s WALL ( 89 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 65 calls)
|
||||
rdiaghg : 0.03s CPU 0.01s WALL ( 87 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 89 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.01s WALL ( 113 calls)
|
||||
fft : 0.56s CPU 0.57s WALL ( 371 calls)
|
||||
ffts : 0.01s CPU 0.02s WALL ( 46 calls)
|
||||
fftw : 0.13s CPU 0.14s WALL ( 474 calls)
|
||||
interpolate : 0.13s CPU 0.12s WALL ( 46 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 4.13s CPU 4.18s WALL
|
||||
|
||||
|
||||
This run was terminated on: 9:44:50 19Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,23 +0,0 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
/
|
||||
&system
|
||||
ibrav=1,
|
||||
celldm(1)=10.0,
|
||||
nat=1,
|
||||
ntyp=1,
|
||||
nbnd=6,
|
||||
ecutwfc=25.0,
|
||||
ecutrho=200.0,
|
||||
occupations='from_input',
|
||||
/
|
||||
&electrons
|
||||
mixing_beta=0.25,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 15.99994 O.pz-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
O 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS {gamma}
|
||||
OCCUPATIONS
|
||||
2.0 1.3333333333 1.3333333333 1.3333333333 0.0 0.0
|
||||
|
|
@ -1,240 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11887M) starts on 2Dec2015 at 11:46:50
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/atom.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 1597 793 193 47833 16879 2103
|
||||
Tot 799 397 97
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 10.0000 a.u.
|
||||
unit-cell volume = 1000.0000 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 6.00
|
||||
number of Kohn-Sham states= 6
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 200.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.2500
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for O read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/O.pz-rrkjus.UPF
|
||||
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
O 6.00 15.99994 O ( 1.00)
|
||||
|
||||
48 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
Dense grid: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
|
||||
|
||||
Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
|
||||
|
||||
Occupations read from input
|
||||
|
||||
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6)
|
||||
NL pseudopotentials 0.13 Mb ( 1052, 8)
|
||||
Each V/rho on FFT grid 1.39 Mb ( 91125)
|
||||
Each G-vector array 0.18 Mb ( 23917)
|
||||
G-vector shells 0.00 Mb ( 424)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.19 Mb ( 1052, 24)
|
||||
Each subspace H/S matrix 0.00 Mb ( 24, 24)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
|
||||
Arrays for rho mixing 11.12 Mb ( 91125, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 6.00000, renormalised to 6.00000
|
||||
|
||||
negative rho (up, down): 1.042E-05 0.000E+00
|
||||
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
per-process dynamical memory: 20.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 7.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.63E-06, avg # of iterations = 8.0
|
||||
|
||||
negative rho (up, down): 8.610E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -31.29442832 Ry
|
||||
Harris-Foulkes estimate = -31.29443512 Ry
|
||||
estimated scf accuracy < 0.00028054 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.68E-06, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 1.189E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -31.29444080 Ry
|
||||
Harris-Foulkes estimate = -31.29443336 Ry
|
||||
estimated scf accuracy < 0.00012407 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.07E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 2.078E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.8 secs
|
||||
|
||||
total energy = -31.29445412 Ry
|
||||
Harris-Foulkes estimate = -31.29445131 Ry
|
||||
estimated scf accuracy < 0.00001255 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.09E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.079E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-23.0773 -8.4543 -8.4543 -8.4542 -0.4304 4.4889
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -8.4542 -0.4304
|
||||
|
||||
! total energy = -31.29446109 Ry
|
||||
Harris-Foulkes estimate = -31.29445540 Ry
|
||||
estimated scf accuracy < 0.00000027 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -31.95314397 Ry
|
||||
hartree contribution = 17.14603573 Ry
|
||||
xc contribution = -6.27308185 Ry
|
||||
ewald contribution = -10.21427100 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.45s CPU 0.46s WALL ( 1 calls)
|
||||
electrons : 0.40s CPU 0.41s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.06s CPU 0.06s WALL ( 5 calls)
|
||||
sum_band : 0.16s CPU 0.18s WALL ( 5 calls)
|
||||
v_of_rho : 0.07s CPU 0.06s WALL ( 5 calls)
|
||||
newd : 0.10s CPU 0.10s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
|
||||
regterg : 0.05s CPU 0.05s WALL ( 5 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
addusdens : 0.12s CPU 0.13s WALL ( 5 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.04s CPU 0.04s WALL ( 26 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
fft : 0.05s CPU 0.07s WALL ( 44 calls)
|
||||
ffts : 0.01s CPU 0.00s WALL ( 10 calls)
|
||||
fftw : 0.03s CPU 0.03s WALL ( 111 calls)
|
||||
interpolate : 0.03s CPU 0.03s WALL ( 10 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
|
||||
PWSCF : 0.92s CPU 0.95s WALL
|
||||
|
||||
|
||||
This run was terminated on: 11:46:51 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,28 +0,0 @@
|
|||
&CONTROL
|
||||
calculation = 'scf' ,
|
||||
tprnfor = .true.
|
||||
tstress = .false.
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 1,
|
||||
celldm(1) = 12.0,
|
||||
nat = 1,
|
||||
ntyp = 1,
|
||||
ecutwfc = 80,
|
||||
ecutfock=160,
|
||||
input_dft = 'B3LYP'
|
||||
nspin = 2
|
||||
starting_magnetization(1) = 0.2,
|
||||
nbnd = 4
|
||||
tot_magnetization = 2.0
|
||||
exxdiv_treatment = 'gygi-baldereschi'
|
||||
x_gamma_extrapolation = .TRUE.
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 0.5d-3
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.0 O.blyp-mt.UPF
|
||||
ATOMIC_POSITIONS angstrom
|
||||
O 0.1 0.2 0.3
|
||||
K_POINTS gamma
|
||||
|
|
@ -1,294 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11910M) starts on 16Dec2015 at 23:42: 9
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
Waiting for input...
|
||||
Reading input from standard input
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = B3LYP ( 7 12 9 7 0 0)
|
||||
EXX-fraction = 0.20
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
EXX: grid of k+q points same as grid of k-points
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 3673 3673 917 167037 167037 20815
|
||||
Tot 1837 1837 459
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 6.00 (up: 4.00, down: 2.00)
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 80.0000 Ry
|
||||
charge density cutoff = 320.0000 Ry
|
||||
cutoff for Fock operator = 160.0000 Ry
|
||||
convergence threshold = 5.0E-04
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = B3LYP ( 7 12 9 7 0 0)
|
||||
EXX-fraction = 0.20
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for O read from file:
|
||||
/home/ferretti/Pseudo/O.blyp-mt.UPF
|
||||
MD5 check sum: c45e57fb60a4aba32d51192b46cad255
|
||||
Pseudo is Norm-conserving, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 285 points, 1 beta functions with:
|
||||
l(1) = 0
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
O 6.00 16.00000 O ( 1.00)
|
||||
|
||||
Starting magnetic structure
|
||||
atomic species magnetization
|
||||
O 0.200
|
||||
|
||||
No symmetry found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 O tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
||||
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
|
||||
NL pseudopotentials 0.16 Mb ( 10408, 1)
|
||||
Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
|
||||
Each G-vector array 0.64 Mb ( 83519)
|
||||
G-vector shells 0.01 Mb ( 975)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 1, 4)
|
||||
Arrays for rho mixing 45.56 Mb ( 373248, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
Check: negative starting charge=(component1): -0.005131
|
||||
Check: negative starting charge=(component2): -0.003420
|
||||
|
||||
starting charge 6.00000, renormalised to 6.00000
|
||||
|
||||
negative rho (up, down): 5.131E-03 3.420E-03
|
||||
Starting wfc are 4 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 3.2 secs
|
||||
|
||||
per-process dynamical memory: 85.8 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 9.185E-04 7.308E-04
|
||||
|
||||
total cpu time spent up to now is 6.1 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.36E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 4.902E-06 7.198E-06
|
||||
|
||||
total cpu time spent up to now is 9.1 secs
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.24E-04, avg # of iterations = 2.0
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 5.9980 magn: 1.9998 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 12.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-24.5336 -10.3940 -10.3930 -8.3836
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-20.9007 -7.1869 -5.8151 -5.8138
|
||||
|
||||
highest occupied level (ev): -7.1869
|
||||
|
||||
convergence has been achieved in 3 iterations
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 14.4 secs
|
||||
|
||||
per-process dynamical memory: 100.5 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.24E-04, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.72E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 20.9 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.91E-06, avg # of iterations = 2.0
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 5.9983 magn: 1.9999 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 25.5 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.5109 -12.1864 -12.1857 -10.0630
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-22.8437 -8.6935 -4.2690 -4.2670
|
||||
|
||||
highest occupied level (ev): -8.6935
|
||||
|
||||
convergence has been achieved in 2 iterations
|
||||
|
||||
! total energy = -31.66533004 Ry
|
||||
Harris-Foulkes estimate = -31.66540620 Ry
|
||||
est. exchange err (dexx) = 0.00005613 Ry
|
||||
- averaged Fock potential = 2.54178093 Ry
|
||||
+ Fock energy = -1.27314699 Ry
|
||||
|
||||
EXX self-consistency reached
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000145
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 1.44s CPU 3.13s WALL ( 1 calls)
|
||||
electrons : 9.78s CPU 20.34s WALL ( 2 calls)
|
||||
forces : 0.07s CPU 0.13s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.15s CPU 0.32s WALL ( 1 calls)
|
||||
potinit : 0.96s CPU 2.12s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 3.95s CPU 8.15s WALL ( 6 calls)
|
||||
sum_band : 0.94s CPU 1.95s WALL ( 6 calls)
|
||||
v_of_rho : 6.16s CPU 12.84s WALL ( 7 calls)
|
||||
mix_rho : 0.22s CPU 0.55s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.03s CPU 0.05s WALL ( 34 calls)
|
||||
regterg : 3.93s CPU 8.10s WALL ( 12 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 3.98s CPU 8.14s WALL ( 32 calls)
|
||||
g_psi : 0.02s CPU 0.03s WALL ( 18 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU 0.01s WALL ( 46 calls)
|
||||
fft : 2.64s CPU 5.43s WALL ( 142 calls)
|
||||
fftw : 2.10s CPU 4.31s WALL ( 150 calls)
|
||||
fftc : 1.33s CPU 2.67s WALL ( 222 calls)
|
||||
fftcw : 0.59s CPU 1.20s WALL ( 113 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatter : 0.61s CPU 1.30s WALL ( 627 calls)
|
||||
|
||||
EXX routines
|
||||
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
exxinit : 0.08s CPU 0.18s WALL ( 2 calls)
|
||||
vexx : 2.00s CPU 4.07s WALL ( 16 calls)
|
||||
exxenergy : 0.35s CPU 0.73s WALL ( 3 calls)
|
||||
|
||||
PWSCF : 12.69s CPU 26.56s WALL
|
||||
|
||||
|
||||
This run was terminated on: 23:42:35 16Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,27 +0,0 @@
|
|||
&control
|
||||
calculation = 'relax',
|
||||
/
|
||||
&system
|
||||
ibrav = 1,
|
||||
celldm(1) = 12.0,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
nbnd = 4,
|
||||
ecutwfc = 80,
|
||||
ecutfock=160,
|
||||
input_dft = 'B3LYP'
|
||||
exxdiv_treatment = 'gygi-baldereschi'
|
||||
x_gamma_extrapolation = .TRUE.
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
&ions
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.blyp-mt.UPF
|
||||
H 1.00d0 H.blyp-vbc.UPF
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.0099 0.0099 0.0000
|
||||
H 1.8325 -0.2243 -0.0001
|
||||
H -0.2243 1.8325 0.0002
|
||||
K_POINTS gamma
|
||||
|
|
@ -1,816 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11910M) starts on 16Dec2015 at 23:37:50
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
Waiting for input...
|
||||
Reading input from standard input
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = B3LYP ( 7 12 9 7 0 0)
|
||||
EXX-fraction = 0.20
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
EXX: grid of k+q points same as grid of k-points
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 3673 3673 917 167037 167037 20815
|
||||
Tot 1837 1837 459
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
number of atoms/cell = 3
|
||||
number of atomic types = 2
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 80.0000 Ry
|
||||
charge density cutoff = 320.0000 Ry
|
||||
cutoff for Fock operator = 160.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = B3LYP ( 7 12 9 7 0 0)
|
||||
EXX-fraction = 0.20
|
||||
nstep = 50
|
||||
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for O read from file:
|
||||
/home/ferretti/Pseudo/O.blyp-mt.UPF
|
||||
MD5 check sum: c45e57fb60a4aba32d51192b46cad255
|
||||
Pseudo is Norm-conserving, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 285 points, 1 beta functions with:
|
||||
l(1) = 0
|
||||
|
||||
PseudoPot. # 2 for H read from file:
|
||||
/home/ferretti/Pseudo/H.blyp-vbc.UPF
|
||||
MD5 check sum: 64d25ad537c4b939b17faee1147b797b
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 243 points, 0 beta functions with:
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
O 6.00 16.00000 O ( 1.00)
|
||||
H 1.00 1.00000 H ( 1.00)
|
||||
|
||||
2 Sym. Ops. (no inversion) found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 O tau( 1) = ( 0.0008250 0.0008250 0.0000000 )
|
||||
2 H tau( 2) = ( 0.1527083 -0.0186917 -0.0000083 )
|
||||
3 H tau( 3) = ( -0.0186917 0.1527083 0.0000167 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
|
||||
NL pseudopotentials 0.16 Mb ( 10408, 1)
|
||||
Each V/rho on FFT grid 5.70 Mb ( 373248)
|
||||
Each G-vector array 0.64 Mb ( 83519)
|
||||
G-vector shells 0.01 Mb ( 975)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 1, 4)
|
||||
Arrays for rho mixing 45.56 Mb ( 373248, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
Check: negative starting charge= -0.004488
|
||||
|
||||
starting charge 7.99998, renormalised to 8.00000
|
||||
|
||||
negative rho (up, down): 4.488E-03 0.000E+00
|
||||
Starting wfc are 6 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.5 secs
|
||||
|
||||
per-process dynamical memory: 54.0 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.186E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.0 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.48E-03, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 5.391E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.6 secs
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.48E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 6.818E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.1 secs
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.11E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.310E-08 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 7.6 secs
|
||||
|
||||
iteration # 5 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.68E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.383E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.0 secs
|
||||
|
||||
iteration # 6 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.39E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 10.4 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-24.5786 -12.5517 -8.7779 -6.7529
|
||||
|
||||
highest occupied level (ev): -6.7529
|
||||
|
||||
convergence has been achieved in 6 iterations
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 11.6 secs
|
||||
|
||||
per-process dynamical memory: 72.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.39E-07, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 14.8 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.55E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 17.3 secs
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.75E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 19.8 secs
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.65E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 22.2 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.1058 -13.9566 -10.2224 -8.1789
|
||||
|
||||
highest occupied level (ev): -8.1789
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
total energy = -34.37302829 Ry
|
||||
Harris-Foulkes estimate = -34.37302856 Ry
|
||||
est. exchange err (dexx) = 0.00005799 Ry
|
||||
- averaged Fock potential = 3.13066857 Ry
|
||||
+ Fock energy = -1.56674055 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 22.7 secs
|
||||
|
||||
per-process dynamical memory: 64.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.65E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 25.1 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.99E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 27.5 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.0990 -13.9478 -10.2165 -8.1722
|
||||
|
||||
highest occupied level (ev): -8.1722
|
||||
|
||||
convergence has been achieved in 2 iterations
|
||||
|
||||
! total energy = -34.37303125 Ry
|
||||
Harris-Foulkes estimate = -34.37303205 Ry
|
||||
est. exchange err (dexx) = 0.00000029 Ry
|
||||
- averaged Fock potential = 3.13359001 Ry
|
||||
+ Fock energy = -1.56684975 Ry
|
||||
|
||||
EXX self-consistency reached
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.01829204 0.01829204 0.00000000
|
||||
atom 2 type 2 force = -0.02126965 0.00297761 0.00000176
|
||||
atom 3 type 2 force = 0.00297761 -0.02126965 -0.00000176
|
||||
|
||||
Total force = 0.039896 Total SCF correction = 0.000561
|
||||
|
||||
BFGS Geometry Optimization
|
||||
|
||||
number of scf cycles = 1
|
||||
number of bfgs steps = 0
|
||||
|
||||
energy new = -34.3730312485 Ry
|
||||
|
||||
new trust radius = 0.0258688469 bohr
|
||||
new conv_thr = 0.0000010000 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.028192037 0.028192037 0.000000000
|
||||
H 1.811230348 -0.221322385 -0.000098242
|
||||
H -0.221322385 1.811230348 0.000198242
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.004488
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
Check: negative starting charge= -0.004489
|
||||
|
||||
negative rho (up, down): 1.876E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 29.6 secs
|
||||
|
||||
per-process dynamical memory: 72.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 5.0
|
||||
|
||||
negative rho (up, down): 2.780E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 32.9 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.96E-06, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 1.277E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 35.6 secs
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.90E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 3.561E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 37.9 secs
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.01E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 40.3 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.3135 -14.2261 -10.2149 -8.2287
|
||||
|
||||
highest occupied level (ev): -8.2287
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
total energy = -34.37318144 Ry
|
||||
Harris-Foulkes estimate = -34.37317927 Ry
|
||||
est. exchange err (dexx) = 0.00146047 Ry
|
||||
- averaged Fock potential = 3.14012646 Ry
|
||||
+ Fock energy = -1.57473718 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 40.8 secs
|
||||
|
||||
per-process dynamical memory: 64.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.01E-08, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 44.0 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.08E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 46.5 secs
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.81E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 48.9 secs
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.70E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 51.3 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.3097 -14.2230 -10.2045 -8.2143
|
||||
|
||||
highest occupied level (ev): -8.2143
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
total energy = -34.37325964 Ry
|
||||
Harris-Foulkes estimate = -34.37325962 Ry
|
||||
est. exchange err (dexx) = 0.00000443 Ry
|
||||
- averaged Fock potential = 3.15005797 Ry
|
||||
+ Fock energy = -1.57532521 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 51.8 secs
|
||||
|
||||
per-process dynamical memory: 64.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.70E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 54.2 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.3126 -14.2253 -10.2050 -8.2146
|
||||
|
||||
highest occupied level (ev): -8.2146
|
||||
|
||||
convergence has been achieved in 1 iterations
|
||||
|
||||
! total energy = -34.37325989 Ry
|
||||
Harris-Foulkes estimate = -34.37326013 Ry
|
||||
est. exchange err (dexx) = 0.00000005 Ry
|
||||
- averaged Fock potential = 3.15075158 Ry
|
||||
+ Fock energy = -1.57542641 Ry
|
||||
|
||||
EXX self-consistency reached
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = -0.01506619 -0.01506619 0.00000000
|
||||
atom 2 type 2 force = 0.01535665 -0.00029046 -0.00000066
|
||||
atom 3 type 2 force = -0.00029046 0.01535665 0.00000066
|
||||
|
||||
Total force = 0.030427 Total SCF correction = 0.001957
|
||||
|
||||
number of scf cycles = 2
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -34.3730312485 Ry
|
||||
energy new = -34.3732598901 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0120594264 bohr
|
||||
new conv_thr = 0.0000000229 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.019664735 0.019664735 0.000000000
|
||||
H 1.819915756 -0.221480490 -0.000098613
|
||||
H -0.221480490 1.819915756 0.000198613
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.004489
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
Check: negative starting charge= -0.004488
|
||||
|
||||
negative rho (up, down): 4.995E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 56.2 secs
|
||||
|
||||
per-process dynamical memory: 72.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 6.902E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 59.3 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.67E-06, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 3.101E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 62.0 secs
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.15E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.027E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 64.4 secs
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.56E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 66.8 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.2203 -14.0967 -10.2099 -8.1895
|
||||
|
||||
highest occupied level (ev): -8.1895
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
total energy = -34.37349451 Ry
|
||||
Harris-Foulkes estimate = -34.37349295 Ry
|
||||
est. exchange err (dexx) = 0.00031014 Ry
|
||||
- averaged Fock potential = 3.14713028 Ry
|
||||
+ Fock energy = -1.57201401 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 67.3 secs
|
||||
|
||||
per-process dynamical memory: 64.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.56E-09, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 70.5 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.41E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 73.0 secs
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.96E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 75.5 secs
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.11E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 77.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.2216 -14.0986 -10.2162 -8.1960
|
||||
|
||||
highest occupied level (ev): -8.1960
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
total energy = -34.37351104 Ry
|
||||
Harris-Foulkes estimate = -34.37351107 Ry
|
||||
est. exchange err (dexx) = 0.00000091 Ry
|
||||
- averaged Fock potential = 3.14380295 Ry
|
||||
+ Fock energy = -1.57178985 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 78.3 secs
|
||||
|
||||
per-process dynamical memory: 64.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.11E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 80.7 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.76E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 83.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.2219 -14.0989 -10.2166 -8.1969
|
||||
|
||||
highest occupied level (ev): -8.1969
|
||||
|
||||
convergence has been achieved in 2 iterations
|
||||
|
||||
! total energy = -34.37351112 Ry
|
||||
Harris-Foulkes estimate = -34.37351113 Ry
|
||||
est. exchange err (dexx) = 0.00000001 Ry
|
||||
- averaged Fock potential = 3.14357306 Ry
|
||||
+ Fock energy = -1.57178322 Ry
|
||||
|
||||
EXX self-consistency reached
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00018308 0.00018308 0.00000000
|
||||
atom 2 type 2 force = -0.00103386 0.00085078 0.00000028
|
||||
atom 3 type 2 force = 0.00085078 -0.00103386 -0.00000028
|
||||
|
||||
Total force = 0.001911 Total SCF correction = 0.000056
|
||||
|
||||
number of scf cycles = 3
|
||||
number of bfgs steps = 2
|
||||
|
||||
energy old = -34.3732598901 Ry
|
||||
energy new = -34.3735111165 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0010760531 bohr
|
||||
new conv_thr = 0.0000000103 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.019549910 0.019549910 0.000000000
|
||||
H 1.819214452 -0.220664363 -0.000098359
|
||||
H -0.220664363 1.819214452 0.000198359
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.004488
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
Check: negative starting charge= -0.004487
|
||||
|
||||
negative rho (up, down): 3.286E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 85.1 secs
|
||||
|
||||
per-process dynamical memory: 72.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 1.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.20E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 2.777E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 89.0 secs
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.00E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 8.069E-08 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 91.6 secs
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.24E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 94.0 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.2275 -14.1003 -10.2204 -8.1985
|
||||
|
||||
highest occupied level (ev): -8.1985
|
||||
|
||||
convergence has been achieved in 3 iterations
|
||||
|
||||
total energy = -34.37351307 Ry
|
||||
Harris-Foulkes estimate = -34.37351256 Ry
|
||||
est. exchange err (dexx) = 0.00000015 Ry
|
||||
- averaged Fock potential = 3.14371684 Ry
|
||||
+ Fock energy = -1.57193377 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 94.5 secs
|
||||
|
||||
per-process dynamical memory: 64.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.24E-10, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.49E-11, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 98.3 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.2271 -14.1000 -10.2201 -8.1979
|
||||
|
||||
highest occupied level (ev): -8.1979
|
||||
|
||||
convergence has been achieved in 1 iterations
|
||||
|
||||
! total energy = -34.37351309 Ry
|
||||
Harris-Foulkes estimate = -34.37351308 Ry
|
||||
est. exchange err (dexx) = 0.00000000 Ry
|
||||
- averaged Fock potential = 3.14386843 Ry
|
||||
+ Fock energy = -1.57193467 Ry
|
||||
|
||||
EXX self-consistency reached
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = -0.00033152 -0.00033152 0.00000000
|
||||
atom 2 type 2 force = -0.00020304 0.00053455 0.00000007
|
||||
atom 3 type 2 force = 0.00053455 -0.00020304 -0.00000007
|
||||
|
||||
Total force = 0.000935 Total SCF correction = 0.000056
|
||||
|
||||
bfgs converged in 4 scf cycles and 3 bfgs steps
|
||||
(criteria: energy < 1.0E-04, force < 1.0E-03)
|
||||
|
||||
End of BFGS Geometry Optimization
|
||||
|
||||
Final energy = -34.3735130869 Ry
|
||||
Begin final coordinates
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.019549910 0.019549910 0.000000000
|
||||
H 1.819214452 -0.220664363 -0.000098359
|
||||
H -0.220664363 1.819214452 0.000198359
|
||||
End final coordinates
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.68s CPU 1.44s WALL ( 1 calls)
|
||||
electrons : 42.53s CPU 87.52s WALL ( 11 calls)
|
||||
update_pot : 1.59s CPU 3.36s WALL ( 3 calls)
|
||||
forces : 0.35s CPU 0.75s WALL ( 4 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.10s CPU 0.21s WALL ( 1 calls)
|
||||
potinit : 0.47s CPU 0.99s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 24.89s CPU 50.84s WALL ( 37 calls)
|
||||
sum_band : 2.97s CPU 6.09s WALL ( 37 calls)
|
||||
v_of_rho : 15.12s CPU 31.37s WALL ( 40 calls)
|
||||
mix_rho : 0.91s CPU 2.03s WALL ( 37 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.10s CPU 0.19s WALL ( 96 calls)
|
||||
regterg : 24.84s CPU 50.74s WALL ( 37 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 24.52s CPU 50.10s WALL ( 127 calls)
|
||||
g_psi : 0.10s CPU 0.18s WALL ( 89 calls)
|
||||
rdiaghg : 0.01s CPU 0.04s WALL ( 114 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.02s CPU 0.04s WALL ( 127 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.03s CPU 0.05s WALL ( 164 calls)
|
||||
fft : 8.44s CPU 17.55s WALL ( 441 calls)
|
||||
fftw : 7.98s CPU 16.25s WALL ( 560 calls)
|
||||
fftc : 11.07s CPU 22.92s WALL ( 1760 calls)
|
||||
fftcw : 3.58s CPU 7.20s WALL ( 665 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatter : 2.98s CPU 5.91s WALL ( 3426 calls)
|
||||
|
||||
EXX routines
|
||||
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
exxinit : 0.21s CPU 0.38s WALL ( 11 calls)
|
||||
vexx : 16.63s CPU 33.97s WALL ( 107 calls)
|
||||
exxenergy : 1.90s CPU 3.96s WALL ( 21 calls)
|
||||
|
||||
PWSCF : 0m48.05s CPU 1m39.16s WALL
|
||||
|
||||
|
||||
This run was terminated on: 23:39:29 16Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,29 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=1
|
||||
celldm(1)=7.3699,
|
||||
nat=5
|
||||
ntyp=3
|
||||
nbnd=25
|
||||
ecutwfc=25.0
|
||||
ecutrho=200.
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1e-12,
|
||||
mixing_beta=0.3
|
||||
tqr=.true.
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pb 207.2 Pb.pz-d-van.UPF
|
||||
Ti 47.867 Ti.pz-sp-van_ak.UPF
|
||||
O 15.9994 O.pz-van_ak.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Pb 0.000 0.000 0.010
|
||||
Ti 0.500 0.500 0.500
|
||||
O 0.000 0.500 0.500
|
||||
O 0.500 0.500 0.000
|
||||
O 0.500 0.000 0.500
|
||||
K_POINTS {automatic}
|
||||
2 2 2 1 1 1
|
||||
|
|
@ -1,29 +0,0 @@
|
|||
&control
|
||||
calculation = 'nscf'
|
||||
lberry = .true.
|
||||
gdir = 3
|
||||
nppstr = 7
|
||||
/
|
||||
&system
|
||||
ibrav = 1
|
||||
celldm(1) = 7.3699
|
||||
nat = 5
|
||||
ntyp = 3
|
||||
nbnd = 22
|
||||
ecutwfc = 25.0
|
||||
ecutrho =200.0
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pb 207.2 Pb.pz-d-van.UPF
|
||||
Ti 47.867 Ti.pz-sp-van_ak.UPF
|
||||
O 15.9994 O.pz-van_ak.UPF
|
||||
ATOMIC_POSITIONS {alat}
|
||||
Pb 0.000 0.000 0.010
|
||||
Ti 0.500 0.500 0.500
|
||||
O 0.000 0.500 0.500
|
||||
O 0.500 0.500 0.000
|
||||
O 0.500 0.000 0.500
|
||||
K_POINTS {automatic}
|
||||
4 4 7 1 1 1
|
||||
|
|
@ -1,29 +0,0 @@
|
|||
&control
|
||||
calculation = 'nscf'
|
||||
lberry = .true.
|
||||
gdir = 3
|
||||
nppstr = 7
|
||||
/
|
||||
&system
|
||||
ibrav = 1
|
||||
celldm(1) = 7.3699
|
||||
nat = 5
|
||||
ntyp = 3
|
||||
nbnd = 24
|
||||
ecutwfc = 25.0
|
||||
ecutrho =200.0
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pb 207.2 Pb.pz-d-van.UPF
|
||||
Ti 47.867 Ti.pz-sp-van_ak.UPF
|
||||
O 15.9994 O.pz-van_ak.UPF
|
||||
ATOMIC_POSITIONS {alat}
|
||||
Pb 0.000 0.000 0.010
|
||||
Ti 0.500 0.500 0.500
|
||||
O 0.000 0.500 0.500
|
||||
O 0.500 0.500 0.000
|
||||
O 0.500 0.000 0.500
|
||||
K_POINTS {automatic}
|
||||
4 4 7 1 1 1
|
||||
|
|
@ -1,389 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:42:16
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/berry.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 869 437 121 19213 6763 1021
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 7.3699 a.u.
|
||||
unit-cell volume = 400.2993 (a.u.)^3
|
||||
number of atoms/cell = 5
|
||||
number of atomic types = 3
|
||||
number of electrons = 44.00
|
||||
number of Kohn-Sham states= 25
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 200.0000 Ry
|
||||
convergence threshold = 1.0E-12
|
||||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 7.369900 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Pb read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Pb.pz-d-van.UPF
|
||||
MD5 check sum: 4e1e5920686a026ae26139ac417581ff
|
||||
Pseudo is Ultrasoft, Zval = 14.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 899 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
|
||||
1.000 1.000
|
||||
|
||||
PseudoPot. # 2 for Ti read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Ti.pz-sp-van_ak.UPF
|
||||
MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
|
||||
Pseudo is Ultrasoft, Zval = 12.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 851 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
|
||||
1.000 1.000
|
||||
|
||||
PseudoPot. # 3 for O read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/O.pz-van_ak.UPF
|
||||
MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 737 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pb 14.00 207.20000 Pb( 1.00)
|
||||
Ti 12.00 47.86700 Ti( 1.00)
|
||||
O 6.00 15.99940 O ( 1.00)
|
||||
|
||||
8 Sym. Ops. (no inversion) found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
|
||||
2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
|
||||
3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
|
||||
4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
|
||||
5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000
|
||||
|
||||
Dense grid: 19213 G-vectors FFT dimensions: ( 36, 36, 36)
|
||||
|
||||
Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24)
|
||||
Real space treatment of Q(r)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.32 Mb ( 847, 25)
|
||||
NL pseudopotentials 0.78 Mb ( 847, 60)
|
||||
Each V/rho on FFT grid 0.71 Mb ( 46656)
|
||||
Each G-vector array 0.15 Mb ( 19213)
|
||||
G-vector shells 0.00 Mb ( 232)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 1.29 Mb ( 847, 100)
|
||||
Each subspace H/S matrix 0.15 Mb ( 100, 100)
|
||||
Each <psi_i|beta_j> matrix 0.02 Mb ( 60, 25)
|
||||
Arrays for rho mixing 5.70 Mb ( 46656, 8)
|
||||
|
||||
Initializing real-space augmentation for DENSE grid
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 42.99817, renormalised to 44.00000
|
||||
Starting wfc are 31 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.7 secs
|
||||
|
||||
per-process dynamical memory: 37.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.8 secs
|
||||
|
||||
total energy = -333.60165923 Ry
|
||||
Harris-Foulkes estimate = -334.03100336 Ry
|
||||
estimated scf accuracy < 0.95019300 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.16E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.9 secs
|
||||
|
||||
total energy = -333.69030452 Ry
|
||||
Harris-Foulkes estimate = -333.76295780 Ry
|
||||
estimated scf accuracy < 0.17840650 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.05E-04, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 2.0 secs
|
||||
|
||||
total energy = -333.70247721 Ry
|
||||
Harris-Foulkes estimate = -333.71880879 Ry
|
||||
estimated scf accuracy < 0.03656802 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.31E-05, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.0 secs
|
||||
|
||||
total energy = -333.70371991 Ry
|
||||
Harris-Foulkes estimate = -333.70695468 Ry
|
||||
estimated scf accuracy < 0.00678026 Ry
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.54E-05, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 2.1 secs
|
||||
|
||||
total energy = -333.70455724 Ry
|
||||
Harris-Foulkes estimate = -333.70511971 Ry
|
||||
estimated scf accuracy < 0.00186009 Ry
|
||||
|
||||
iteration # 6 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.23E-06, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 2.2 secs
|
||||
|
||||
total energy = -333.70468509 Ry
|
||||
Harris-Foulkes estimate = -333.70473733 Ry
|
||||
estimated scf accuracy < 0.00017395 Ry
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.95E-07, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.3 secs
|
||||
|
||||
total energy = -333.70472414 Ry
|
||||
Harris-Foulkes estimate = -333.70472624 Ry
|
||||
estimated scf accuracy < 0.00001770 Ry
|
||||
|
||||
iteration # 8 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.02E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 2.4 secs
|
||||
|
||||
total energy = -333.70472163 Ry
|
||||
Harris-Foulkes estimate = -333.70472422 Ry
|
||||
estimated scf accuracy < 0.00001196 Ry
|
||||
|
||||
iteration # 9 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.72E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 2.5 secs
|
||||
|
||||
total energy = -333.70472004 Ry
|
||||
Harris-Foulkes estimate = -333.70472160 Ry
|
||||
estimated scf accuracy < 0.00000432 Ry
|
||||
|
||||
iteration # 10 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.82E-09, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.6 secs
|
||||
|
||||
total energy = -333.70472050 Ry
|
||||
Harris-Foulkes estimate = -333.70472043 Ry
|
||||
estimated scf accuracy < 0.00000007 Ry
|
||||
|
||||
iteration # 11 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.66E-10, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.7 secs
|
||||
|
||||
total energy = -333.70472029 Ry
|
||||
Harris-Foulkes estimate = -333.70472024 Ry
|
||||
estimated scf accuracy < 6.3E-09 Ry
|
||||
|
||||
iteration # 12 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.43E-11, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.8 secs
|
||||
|
||||
total energy = -333.70472011 Ry
|
||||
Harris-Foulkes estimate = -333.70472009 Ry
|
||||
estimated scf accuracy < 3.3E-09 Ry
|
||||
|
||||
iteration # 13 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.61E-12, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.9 secs
|
||||
|
||||
total energy = -333.70471998 Ry
|
||||
Harris-Foulkes estimate = -333.70471997 Ry
|
||||
estimated scf accuracy < 7.4E-11 Ry
|
||||
|
||||
iteration # 14 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.68E-13, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 3.0 secs
|
||||
|
||||
total energy = -333.70471989 Ry
|
||||
Harris-Foulkes estimate = -333.70471988 Ry
|
||||
estimated scf accuracy < 2.1E-11 Ry
|
||||
|
||||
iteration # 15 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 3.1 secs
|
||||
|
||||
total energy = -333.70471982 Ry
|
||||
Harris-Foulkes estimate = -333.70471982 Ry
|
||||
estimated scf accuracy < 8.7E-12 Ry
|
||||
|
||||
iteration # 16 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 3.1 secs
|
||||
|
||||
total energy = -333.70471977 Ry
|
||||
Harris-Foulkes estimate = -333.70471977 Ry
|
||||
estimated scf accuracy < 1.1E-12 Ry
|
||||
|
||||
iteration # 17 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 3.2 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 847 PWs) bands (ev):
|
||||
|
||||
-44.7169 -21.3445 -21.3438 -21.3433 -5.9779 -5.3822 -5.3756 -4.4764
|
||||
-4.4702 -4.3687 -4.2002 -4.1896 3.6050 6.7163 6.7183 7.5247
|
||||
7.7689 7.7697 9.7733 9.9290 9.9324 10.1485 13.9190 14.4126
|
||||
14.4137
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): 10.1485 13.9190
|
||||
|
||||
! total energy = -333.70471974 Ry
|
||||
Harris-Foulkes estimate = -333.70471974 Ry
|
||||
estimated scf accuracy < 7.2E-14 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -80.21382775 Ry
|
||||
hartree contribution = 67.70832187 Ry
|
||||
xc contribution = -49.65657084 Ry
|
||||
ewald contribution = -271.54264303 Ry
|
||||
|
||||
convergence has been achieved in 17 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 1.63s CPU 1.64s WALL ( 1 calls)
|
||||
electrons : 1.40s CPU 1.50s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
realus : 0.33s CPU 0.34s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.81s CPU 0.85s WALL ( 17 calls)
|
||||
sum_band : 0.27s CPU 0.27s WALL ( 17 calls)
|
||||
v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls)
|
||||
newd : 0.07s CPU 0.07s WALL ( 18 calls)
|
||||
mix_rho : 0.10s CPU 0.10s WALL ( 17 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU 0.03s WALL ( 35 calls)
|
||||
cegterg : 0.75s CPU 0.78s WALL ( 17 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 17 calls)
|
||||
addusdens : 0.09s CPU 0.07s WALL ( 17 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.42s CPU 0.43s WALL ( 64 calls)
|
||||
s_psi : 0.03s CPU 0.05s WALL ( 64 calls)
|
||||
g_psi : 0.01s CPU 0.02s WALL ( 46 calls)
|
||||
cdiaghg : 0.10s CPU 0.11s WALL ( 63 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.08s CPU 0.06s WALL ( 64 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.08s CPU 0.08s WALL ( 81 calls)
|
||||
fft : 0.04s CPU 0.09s WALL ( 122 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 35 calls)
|
||||
fftw : 0.26s CPU 0.27s WALL ( 2487 calls)
|
||||
interpolate : 0.04s CPU 0.04s WALL ( 35 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
|
||||
PWSCF : 3.14s CPU 3.25s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:42:19 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,432 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:42:19
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/berry.in1
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
Atomic positions and unit cell read from directory:
|
||||
/home/giannozz/trunk/espresso/tempdir/pwscf.save/
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 869 437 137 19213 6763 1213
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 7.3699 a.u.
|
||||
unit-cell volume = 400.2993 (a.u.)^3
|
||||
number of atoms/cell = 5
|
||||
number of atomic types = 3
|
||||
number of electrons = 44.00
|
||||
number of Kohn-Sham states= 22
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 200.0000 Ry
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 7.369900 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Pb read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Pb.pz-d-van.UPF
|
||||
MD5 check sum: 4e1e5920686a026ae26139ac417581ff
|
||||
Pseudo is Ultrasoft, Zval = 14.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 899 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
|
||||
1.000 1.000
|
||||
|
||||
PseudoPot. # 2 for Ti read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Ti.pz-sp-van_ak.UPF
|
||||
MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
|
||||
Pseudo is Ultrasoft, Zval = 12.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 851 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
|
||||
1.000 1.000
|
||||
|
||||
PseudoPot. # 3 for O read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/O.pz-van_ak.UPF
|
||||
MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 737 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pb 14.00 207.20000 Pb( 1.00)
|
||||
Ti 12.00 47.86700 Ti( 1.00)
|
||||
O 6.00 15.99940 O ( 1.00)
|
||||
|
||||
No symmetry found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
|
||||
2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
|
||||
3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
|
||||
4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
|
||||
5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
|
||||
|
||||
number of k points= 21
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0714286
|
||||
k( 2) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0714286
|
||||
k( 3) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0714286
|
||||
k( 4) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0714286
|
||||
k( 5) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0714286
|
||||
k( 6) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0714286
|
||||
k( 7) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0714286
|
||||
k( 8) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.1428571
|
||||
k( 9) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.1428571
|
||||
k( 10) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.1428571
|
||||
k( 11) = ( 0.1250000 0.3750000 0.0000000), wk = 0.1428571
|
||||
k( 12) = ( 0.1250000 0.3750000 0.1666667), wk = 0.1428571
|
||||
k( 13) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1428571
|
||||
k( 14) = ( 0.1250000 0.3750000 0.5000000), wk = 0.1428571
|
||||
k( 15) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0714286
|
||||
k( 16) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0714286
|
||||
k( 17) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0714286
|
||||
k( 18) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0714286
|
||||
k( 19) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0714286
|
||||
k( 20) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0714286
|
||||
k( 21) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0714286
|
||||
|
||||
Dense grid: 19213 G-vectors FFT dimensions: ( 36, 36, 36)
|
||||
|
||||
Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.29 Mb ( 858, 22)
|
||||
NL pseudopotentials 0.79 Mb ( 858, 60)
|
||||
Each V/rho on FFT grid 0.71 Mb ( 46656)
|
||||
Each G-vector array 0.15 Mb ( 19213)
|
||||
G-vector shells 0.00 Mb ( 232)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 1.15 Mb ( 858, 88)
|
||||
Each subspace H/S matrix 0.12 Mb ( 88, 88)
|
||||
Each <psi_i|beta_j> matrix 0.02 Mb ( 60, 22)
|
||||
|
||||
The potential is recalculated from file :
|
||||
/home/giannozz/trunk/espresso/tempdir/pwscf.save/charge-density.dat
|
||||
|
||||
Starting wfc are 31 randomized atomic wfcs
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 2.27E-09, avg # of iterations = 11.3
|
||||
|
||||
total cpu time spent up to now is 5.8 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k = 0.1250 0.1250-0.5000 ( 842 PWs) bands (ev):
|
||||
|
||||
-44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245
|
||||
-4.4479 -4.4253 -4.3761 -4.2223 3.4839 6.4509 7.2038 7.8124
|
||||
8.2026 8.4259 9.2312 9.7817 9.9820 10.7887
|
||||
|
||||
k = 0.1250 0.1250-0.3333 ( 844 PWs) bands (ev):
|
||||
|
||||
-44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048
|
||||
-4.4531 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374
|
||||
8.3669 8.6540 9.2519 9.7983 9.9394 10.4605
|
||||
|
||||
k = 0.1250 0.1250-0.1667 ( 837 PWs) bands (ev):
|
||||
|
||||
-44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4631
|
||||
-4.4569 -4.4415 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934
|
||||
8.8542 8.8873 9.6954 9.7689 9.8530 9.9290
|
||||
|
||||
k = 0.1250 0.1250 0.0000 ( 841 PWs) bands (ev):
|
||||
|
||||
-44.7046 -21.3178 -21.3172 -21.3047 -6.6056 -5.5354 -5.5325 -4.4531
|
||||
-4.4413 -4.4402 -4.2554 -4.2273 4.4674 7.1283 7.2347 7.6339
|
||||
9.1136 9.3302 9.5923 9.7708 10.0123 10.0578
|
||||
|
||||
k = 0.1250 0.1250 0.1667 ( 837 PWs) bands (ev):
|
||||
|
||||
-44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4631
|
||||
-4.4569 -4.4415 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934
|
||||
8.8542 8.8873 9.6954 9.7689 9.8530 9.9290
|
||||
|
||||
k = 0.1250 0.1250 0.3333 ( 844 PWs) bands (ev):
|
||||
|
||||
-44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048
|
||||
-4.4531 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374
|
||||
8.3669 8.6540 9.2519 9.7983 9.9394 10.4605
|
||||
|
||||
k = 0.1250 0.1250 0.5000 ( 842 PWs) bands (ev):
|
||||
|
||||
-44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245
|
||||
-4.4479 -4.4253 -4.3761 -4.2223 3.4839 6.4509 7.2038 7.8124
|
||||
8.2026 8.4259 9.2312 9.7817 9.9820 10.7887
|
||||
|
||||
k = 0.1250 0.3750-0.5000 ( 840 PWs) bands (ev):
|
||||
|
||||
-44.7017 -21.3810 -21.3697 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862
|
||||
-4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541
|
||||
7.2882 8.5795 9.0929 9.4148 9.4972 10.6953
|
||||
|
||||
k = 0.1250 0.3750-0.3333 ( 846 PWs) bands (ev):
|
||||
|
||||
-44.7023 -21.3707 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4905
|
||||
-4.4519 -4.3846 -4.2731 -4.1504 3.3098 6.7090 6.8615 7.0270
|
||||
7.5013 8.4782 9.2427 9.4225 9.9187 10.4759
|
||||
|
||||
k = 0.1250 0.3750-0.1667 ( 846 PWs) bands (ev):
|
||||
|
||||
-44.7032 -21.3727 -21.3223 -21.3144 -6.0878 -5.3810 -5.3277 -4.5084
|
||||
-4.4533 -4.4227 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669
|
||||
8.2099 8.6318 9.0719 9.8771 9.9249 10.5099
|
||||
|
||||
k = 0.1250 0.3750 0.0000 ( 843 PWs) bands (ev):
|
||||
|
||||
-44.7036 -21.3737 -21.3152 -21.3025 -6.1942 -5.3809 -5.3567 -4.5076
|
||||
-4.4747 -4.4380 -4.3885 -4.2156 3.6491 6.7215 7.5633 7.6678
|
||||
8.2608 8.5651 9.5673 9.6887 9.9519 10.7306
|
||||
|
||||
k = 0.1250 0.3750 0.1667 ( 846 PWs) bands (ev):
|
||||
|
||||
-44.7032 -21.3727 -21.3223 -21.3144 -6.0878 -5.3810 -5.3277 -4.5084
|
||||
-4.4533 -4.4227 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669
|
||||
8.2099 8.6318 9.0719 9.8771 9.9249 10.5099
|
||||
|
||||
k = 0.1250 0.3750 0.3333 ( 846 PWs) bands (ev):
|
||||
|
||||
-44.7023 -21.3707 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4905
|
||||
-4.4519 -4.3846 -4.2731 -4.1504 3.3098 6.7090 6.8615 7.0270
|
||||
7.5013 8.4782 9.2427 9.4225 9.9187 10.4759
|
||||
|
||||
k = 0.1250 0.3750 0.5000 ( 840 PWs) bands (ev):
|
||||
|
||||
-44.7017 -21.3810 -21.3697 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862
|
||||
-4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541
|
||||
7.2882 8.5795 9.0929 9.4148 9.4972 10.6953
|
||||
|
||||
k = 0.3750 0.3750-0.5000 ( 858 PWs) bands (ev):
|
||||
|
||||
-44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4063
|
||||
-4.3881 -3.9988 -3.9888 -3.9453 4.0117 5.6335 5.7717 6.3480
|
||||
6.8313 6.9482 7.1788 10.5511 10.6154 10.6924
|
||||
|
||||
k = 0.3750 0.3750-0.3333 ( 848 PWs) bands (ev):
|
||||
|
||||
-44.7011 -21.3683 -21.3680 -21.3591 -5.6142 -5.4180 -5.3963 -4.4182
|
||||
-4.4115 -4.1181 -4.0375 -4.0199 3.7644 5.8960 5.9504 6.6163
|
||||
6.9610 7.1215 8.0005 10.4393 10.4468 10.5774
|
||||
|
||||
k = 0.3750 0.3750-0.1667 ( 848 PWs) bands (ev):
|
||||
|
||||
-44.7020 -21.3701 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765
|
||||
-4.4328 -4.3223 -4.2400 -4.1108 3.3321 6.6426 6.6543 6.7627
|
||||
7.1586 8.2814 9.2510 9.6215 9.7580 10.5659
|
||||
|
||||
k = 0.3750 0.3750 0.0000 ( 840 PWs) bands (ev):
|
||||
|
||||
-44.7022 -21.3710 -21.3706 -21.3001 -6.0230 -5.2107 -5.1379 -4.4867
|
||||
-4.4756 -4.4665 -4.3379 -4.1452 3.1509 6.6820 6.8041 7.9517
|
||||
8.0865 8.1061 8.5101 9.2796 10.0820 10.5693
|
||||
|
||||
k = 0.3750 0.3750 0.1667 ( 848 PWs) bands (ev):
|
||||
|
||||
-44.7020 -21.3701 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765
|
||||
-4.4328 -4.3223 -4.2400 -4.1108 3.3321 6.6426 6.6543 6.7627
|
||||
7.1586 8.2814 9.2510 9.6215 9.7580 10.5659
|
||||
|
||||
k = 0.3750 0.3750 0.3333 ( 848 PWs) bands (ev):
|
||||
|
||||
-44.7011 -21.3683 -21.3680 -21.3591 -5.6142 -5.4180 -5.3963 -4.4182
|
||||
-4.4115 -4.1181 -4.0375 -4.0199 3.7644 5.8960 5.9504 6.6163
|
||||
6.9610 7.1215 8.0005 10.4393 10.4468 10.5774
|
||||
|
||||
k = 0.3750 0.3750 0.5000 ( 858 PWs) bands (ev):
|
||||
|
||||
-44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4063
|
||||
-4.3881 -3.9988 -3.9888 -3.9453 4.0117 5.6335 5.7717 6.3480
|
||||
6.8313 6.9482 7.1788 10.5511 10.6154 10.6924
|
||||
|
||||
highest occupied level (ev): 10.7887
|
||||
|
||||
|
||||
|
||||
==================================================
|
||||
POLARIZATION CALCULATION
|
||||
!!! NOT THOROUGHLY TESTED !!!
|
||||
--------------------------------------------------
|
||||
|
||||
|
||||
K-POINTS STRINGS USED IN CALCULATIONS
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
G-vector along string (2 pi/a): 0.00000 0.00000 1.00000
|
||||
Modulus of the vector (1/bohr): 0.85255
|
||||
Number of k-points per string: 7
|
||||
Number of different strings : 3
|
||||
|
||||
|
||||
IONIC POLARIZATION
|
||||
~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Note: (mod 1) means that the phases (angles ranging from
|
||||
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
|
||||
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
|
||||
|
||||
============================================================================
|
||||
Ion Species Charge Position Phase
|
||||
----------------------------------------------------------------------------
|
||||
1 Pb 14.000 0.0000 0.0000 0.0100 0.14000 (mod 2)
|
||||
2 Ti 12.000 0.5000 0.5000 0.5000 0.00000 (mod 2)
|
||||
3 O 6.000 0.0000 0.5000 0.5000 -1.00000 (mod 2)
|
||||
4 O 6.000 0.5000 0.5000 0.0000 0.00000 (mod 2)
|
||||
5 O 6.000 0.5000 0.0000 0.5000 -1.00000 (mod 2)
|
||||
----------------------------------------------------------------------------
|
||||
IONIC PHASE: 0.14000 (mod 2)
|
||||
============================================================================
|
||||
|
||||
|
||||
ELECTRONIC POLARIZATION
|
||||
~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Note: (mod 1) means that the phases (angles ranging from
|
||||
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
|
||||
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
|
||||
|
||||
============================================================================
|
||||
Spin String Weight First k-point in string Phase
|
||||
----------------------------------------------------------------------------
|
||||
up 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1)
|
||||
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1)
|
||||
up 3 0.250000 0.3750 0.3750 -0.5000 -0.05007 (mod 1)
|
||||
----------------------------------------------------------------------------
|
||||
down 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1)
|
||||
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1)
|
||||
down 3 0.250000 0.3750 0.3750 -0.5000 -0.05007 (mod 1)
|
||||
----------------------------------------------------------------------------
|
||||
Average phase (up): -0.05008 (mod 1)
|
||||
Average phase (down): -0.05008 (mod 1)
|
||||
ELECTRONIC PHASE: -0.10017 (mod 2)
|
||||
============================================================================
|
||||
|
||||
|
||||
SUMMARY OF PHASES
|
||||
~~~~~~~~~~~~~~~~~
|
||||
|
||||
Ionic Phase: 0.14000 (mod 2)
|
||||
Electronic Phase: -0.10017 (mod 2)
|
||||
TOTAL PHASE: 0.03983 (mod 2)
|
||||
|
||||
|
||||
VALUES OF POLARIZATION
|
||||
~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
The calculation of phases done along the direction of vector 3
|
||||
of the reciprocal lattice gives the following contribution to
|
||||
the polarization vector (in different units, and being Omega
|
||||
the volume of the unit cell):
|
||||
|
||||
P = 0.2935524 (mod 14.7398000) (e/Omega).bohr
|
||||
|
||||
P = 0.0007333 (mod 0.0368220) e/bohr^2
|
||||
|
||||
P = 0.0419259 (mod 2.1051744) C/m^2
|
||||
|
||||
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
|
||||
|
||||
|
||||
==================================================
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 1.33s CPU 1.41s WALL ( 1 calls)
|
||||
electrons : 4.67s CPU 4.71s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 4.19s CPU 4.22s WALL ( 1 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
newd : 0.08s CPU 0.14s WALL ( 1 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.03s CPU 0.05s WALL ( 57 calls)
|
||||
cegterg : 3.71s CPU 3.73s WALL ( 21 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.96s CPU 2.01s WALL ( 279 calls)
|
||||
s_psi : 0.24s CPU 0.23s WALL ( 279 calls)
|
||||
g_psi : 0.10s CPU 0.13s WALL ( 237 calls)
|
||||
cdiaghg : 0.59s CPU 0.60s WALL ( 258 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.25s CPU 0.26s WALL ( 279 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.33s CPU 0.30s WALL ( 315 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
fftw : 1.03s CPU 1.10s WALL ( 9538 calls)
|
||||
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 57 calls)
|
||||
|
||||
|
||||
PWSCF : 6.21s CPU 6.32s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:42:26 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,433 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:42:26
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/berry.in2
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
Atomic positions and unit cell read from directory:
|
||||
/home/giannozz/trunk/espresso/tempdir/pwscf.save/
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 869 437 137 19213 6763 1213
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 7.3699 a.u.
|
||||
unit-cell volume = 400.2993 (a.u.)^3
|
||||
number of atoms/cell = 5
|
||||
number of atomic types = 3
|
||||
number of electrons = 44.00
|
||||
number of Kohn-Sham states= 24
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 200.0000 Ry
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 7.369900 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Pb read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Pb.pz-d-van.UPF
|
||||
MD5 check sum: 4e1e5920686a026ae26139ac417581ff
|
||||
Pseudo is Ultrasoft, Zval = 14.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 899 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
|
||||
1.000 1.000
|
||||
|
||||
PseudoPot. # 2 for Ti read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Ti.pz-sp-van_ak.UPF
|
||||
MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
|
||||
Pseudo is Ultrasoft, Zval = 12.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 851 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
|
||||
1.000 1.000
|
||||
|
||||
PseudoPot. # 3 for O read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/O.pz-van_ak.UPF
|
||||
MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 737 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pb 14.00 207.20000 Pb( 1.00)
|
||||
Ti 12.00 47.86700 Ti( 1.00)
|
||||
O 6.00 15.99940 O ( 1.00)
|
||||
|
||||
No symmetry found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
|
||||
2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
|
||||
3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
|
||||
4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
|
||||
5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
|
||||
|
||||
number of k points= 21
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0714286
|
||||
k( 2) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0714286
|
||||
k( 3) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0714286
|
||||
k( 4) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0714286
|
||||
k( 5) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0714286
|
||||
k( 6) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0714286
|
||||
k( 7) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0714286
|
||||
k( 8) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.1428571
|
||||
k( 9) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.1428571
|
||||
k( 10) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.1428571
|
||||
k( 11) = ( 0.1250000 0.3750000 0.0000000), wk = 0.1428571
|
||||
k( 12) = ( 0.1250000 0.3750000 0.1666667), wk = 0.1428571
|
||||
k( 13) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1428571
|
||||
k( 14) = ( 0.1250000 0.3750000 0.5000000), wk = 0.1428571
|
||||
k( 15) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0714286
|
||||
k( 16) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0714286
|
||||
k( 17) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0714286
|
||||
k( 18) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0714286
|
||||
k( 19) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0714286
|
||||
k( 20) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0714286
|
||||
k( 21) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0714286
|
||||
|
||||
Dense grid: 19213 G-vectors FFT dimensions: ( 36, 36, 36)
|
||||
|
||||
Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.31 Mb ( 858, 24)
|
||||
NL pseudopotentials 0.79 Mb ( 858, 60)
|
||||
Each V/rho on FFT grid 0.71 Mb ( 46656)
|
||||
Each G-vector array 0.15 Mb ( 19213)
|
||||
G-vector shells 0.00 Mb ( 232)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 1.26 Mb ( 858, 96)
|
||||
Each subspace H/S matrix 0.14 Mb ( 96, 96)
|
||||
Each <psi_i|beta_j> matrix 0.02 Mb ( 60, 24)
|
||||
|
||||
The potential is recalculated from file :
|
||||
/home/giannozz/trunk/espresso/tempdir/pwscf.save/charge-density.dat
|
||||
|
||||
Starting wfc are 31 randomized atomic wfcs
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
c_bands: 1 eigenvalues not converged
|
||||
|
||||
ethr = 2.27E-09, avg # of iterations = 29.3
|
||||
|
||||
total cpu time spent up to now is 8.5 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k = 0.1250 0.1250-0.5000 ( 842 PWs) bands (ev):
|
||||
|
||||
-44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245
|
||||
-4.4479 -4.4253 -4.3761 -4.2223 3.4839 6.4509 7.2038 7.8124
|
||||
8.2026 8.4259 9.2312 9.7817 9.9820 10.7887 13.3764 14.6451
|
||||
|
||||
k = 0.1250 0.1250-0.3333 ( 844 PWs) bands (ev):
|
||||
|
||||
-44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048
|
||||
-4.4531 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374
|
||||
8.3669 8.6540 9.2519 9.7983 9.9394 10.4605 13.4729 14.4721
|
||||
|
||||
k = 0.1250 0.1250-0.1667 ( 837 PWs) bands (ev):
|
||||
|
||||
-44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4631
|
||||
-4.4569 -4.4415 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934
|
||||
8.8542 8.8873 9.6954 9.7689 9.8530 9.9290 13.5291 13.7025
|
||||
|
||||
k = 0.1250 0.1250 0.0000 ( 841 PWs) bands (ev):
|
||||
|
||||
-44.7046 -21.3178 -21.3172 -21.3047 -6.6056 -5.5354 -5.5325 -4.4531
|
||||
-4.4413 -4.4402 -4.2554 -4.2273 4.4674 7.1283 7.2347 7.6339
|
||||
9.1136 9.3302 9.5923 9.7708 10.0123 10.0578 13.2686 13.3128
|
||||
|
||||
k = 0.1250 0.1250 0.1667 ( 837 PWs) bands (ev):
|
||||
|
||||
-44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4631
|
||||
-4.4569 -4.4415 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934
|
||||
8.8542 8.8873 9.6954 9.7689 9.8530 9.9290 13.5291 13.7025
|
||||
|
||||
k = 0.1250 0.1250 0.3333 ( 844 PWs) bands (ev):
|
||||
|
||||
-44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048
|
||||
-4.4531 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374
|
||||
8.3669 8.6540 9.2519 9.7983 9.9394 10.4605 13.4729 14.4721
|
||||
|
||||
k = 0.1250 0.1250 0.5000 ( 842 PWs) bands (ev):
|
||||
|
||||
-44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245
|
||||
-4.4479 -4.4253 -4.3761 -4.2223 3.4839 6.4509 7.2038 7.8124
|
||||
8.2026 8.4259 9.2312 9.7817 9.9820 10.7887 13.3764 14.6451
|
||||
|
||||
k = 0.1250 0.3750-0.5000 ( 840 PWs) bands (ev):
|
||||
|
||||
-44.7017 -21.3810 -21.3697 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862
|
||||
-4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541
|
||||
7.2882 8.5795 9.0929 9.4148 9.4972 10.6953 14.4668 14.7310
|
||||
|
||||
k = 0.1250 0.3750-0.3333 ( 846 PWs) bands (ev):
|
||||
|
||||
-44.7023 -21.3707 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4905
|
||||
-4.4519 -4.3846 -4.2731 -4.1504 3.3098 6.7090 6.8615 7.0270
|
||||
7.5013 8.4782 9.2427 9.4225 9.9187 10.4759 14.2604 14.5296
|
||||
|
||||
k = 0.1250 0.3750-0.1667 ( 846 PWs) bands (ev):
|
||||
|
||||
-44.7032 -21.3727 -21.3223 -21.3144 -6.0878 -5.3810 -5.3277 -4.5084
|
||||
-4.4533 -4.4227 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669
|
||||
8.2099 8.6318 9.0719 9.8771 9.9249 10.5099 13.5668 14.5951
|
||||
|
||||
k = 0.1250 0.3750 0.0000 ( 843 PWs) bands (ev):
|
||||
|
||||
-44.7036 -21.3737 -21.3152 -21.3025 -6.1942 -5.3809 -5.3567 -4.5076
|
||||
-4.4747 -4.4380 -4.3885 -4.2156 3.6491 6.7215 7.5633 7.6678
|
||||
8.2608 8.5651 9.5673 9.6887 9.9519 10.7306 13.2946 14.5544
|
||||
|
||||
k = 0.1250 0.3750 0.1667 ( 846 PWs) bands (ev):
|
||||
|
||||
-44.7032 -21.3727 -21.3223 -21.3144 -6.0878 -5.3810 -5.3277 -4.5084
|
||||
-4.4533 -4.4227 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669
|
||||
8.2099 8.6318 9.0719 9.8771 9.9249 10.5099 13.5668 14.5951
|
||||
|
||||
k = 0.1250 0.3750 0.3333 ( 846 PWs) bands (ev):
|
||||
|
||||
-44.7023 -21.3707 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4905
|
||||
-4.4519 -4.3846 -4.2731 -4.1504 3.3098 6.7090 6.8615 7.0270
|
||||
7.5013 8.4782 9.2427 9.4225 9.9187 10.4759 14.2604 14.5296
|
||||
|
||||
k = 0.1250 0.3750 0.5000 ( 840 PWs) bands (ev):
|
||||
|
||||
-44.7017 -21.3810 -21.3697 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862
|
||||
-4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541
|
||||
7.2882 8.5795 9.0929 9.4148 9.4972 10.6953 14.4668 14.7310
|
||||
|
||||
k = 0.3750 0.3750-0.5000 ( 858 PWs) bands (ev):
|
||||
|
||||
-44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4063
|
||||
-4.3881 -3.9988 -3.9888 -3.9453 4.0117 5.6335 5.7717 6.3480
|
||||
6.8313 6.9482 7.1788 10.5511 10.6154 10.6924 14.7790 14.8705
|
||||
|
||||
k = 0.3750 0.3750-0.3333 ( 848 PWs) bands (ev):
|
||||
|
||||
-44.7011 -21.3683 -21.3680 -21.3591 -5.6142 -5.4180 -5.3963 -4.4182
|
||||
-4.4115 -4.1181 -4.0375 -4.0199 3.7644 5.8960 5.9504 6.6163
|
||||
6.9610 7.1215 8.0005 10.4393 10.4468 10.5774 14.4353 14.8150
|
||||
|
||||
k = 0.3750 0.3750-0.1667 ( 848 PWs) bands (ev):
|
||||
|
||||
-44.7020 -21.3701 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765
|
||||
-4.4328 -4.3223 -4.2400 -4.1108 3.3321 6.6426 6.6543 6.7627
|
||||
7.1586 8.2814 9.2510 9.6215 9.7580 10.5659 14.3190 14.5638
|
||||
|
||||
k = 0.3750 0.3750 0.0000 ( 840 PWs) bands (ev):
|
||||
|
||||
-44.7022 -21.3710 -21.3706 -21.3001 -6.0230 -5.2107 -5.1379 -4.4867
|
||||
-4.4756 -4.4665 -4.3379 -4.1452 3.1509 6.6820 6.8041 7.9517
|
||||
8.0865 8.1061 8.5101 9.2796 10.0820 10.5693 14.5481 14.5908
|
||||
|
||||
k = 0.3750 0.3750 0.1667 ( 848 PWs) bands (ev):
|
||||
|
||||
-44.7020 -21.3701 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765
|
||||
-4.4328 -4.3223 -4.2400 -4.1108 3.3321 6.6426 6.6543 6.7627
|
||||
7.1586 8.2814 9.2510 9.6215 9.7580 10.5659 14.3190 14.5638
|
||||
|
||||
k = 0.3750 0.3750 0.3333 ( 848 PWs) bands (ev):
|
||||
|
||||
-44.7011 -21.3683 -21.3680 -21.3591 -5.6142 -5.4180 -5.3963 -4.4182
|
||||
-4.4115 -4.1181 -4.0375 -4.0199 3.7644 5.8960 5.9504 6.6163
|
||||
6.9610 7.1215 8.0005 10.4393 10.4468 10.5774 14.4353 14.8150
|
||||
|
||||
k = 0.3750 0.3750 0.5000 ( 858 PWs) bands (ev):
|
||||
|
||||
-44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4063
|
||||
-4.3881 -3.9988 -3.9888 -3.9453 4.0117 5.6335 5.7717 6.3480
|
||||
6.8313 6.9482 7.1788 10.5511 10.6154 10.6924 14.7790 14.8705
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): 10.7887 13.2686
|
||||
|
||||
|
||||
|
||||
==================================================
|
||||
POLARIZATION CALCULATION
|
||||
!!! NOT THOROUGHLY TESTED !!!
|
||||
--------------------------------------------------
|
||||
|
||||
|
||||
K-POINTS STRINGS USED IN CALCULATIONS
|
||||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
G-vector along string (2 pi/a): 0.00000 0.00000 1.00000
|
||||
Modulus of the vector (1/bohr): 0.85255
|
||||
Number of k-points per string: 7
|
||||
Number of different strings : 3
|
||||
|
||||
|
||||
IONIC POLARIZATION
|
||||
~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Note: (mod 1) means that the phases (angles ranging from
|
||||
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
|
||||
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
|
||||
|
||||
============================================================================
|
||||
Ion Species Charge Position Phase
|
||||
----------------------------------------------------------------------------
|
||||
1 Pb 14.000 0.0000 0.0000 0.0100 0.14000 (mod 2)
|
||||
2 Ti 12.000 0.5000 0.5000 0.5000 0.00000 (mod 2)
|
||||
3 O 6.000 0.0000 0.5000 0.5000 -1.00000 (mod 2)
|
||||
4 O 6.000 0.5000 0.5000 0.0000 0.00000 (mod 2)
|
||||
5 O 6.000 0.5000 0.0000 0.5000 -1.00000 (mod 2)
|
||||
----------------------------------------------------------------------------
|
||||
IONIC PHASE: 0.14000 (mod 2)
|
||||
============================================================================
|
||||
|
||||
|
||||
ELECTRONIC POLARIZATION
|
||||
~~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
Note: (mod 1) means that the phases (angles ranging from
|
||||
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
|
||||
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
|
||||
|
||||
============================================================================
|
||||
Spin String Weight First k-point in string Phase
|
||||
----------------------------------------------------------------------------
|
||||
up 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1)
|
||||
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1)
|
||||
up 3 0.250000 0.3750 0.3750 -0.5000 -0.05008 (mod 1)
|
||||
----------------------------------------------------------------------------
|
||||
down 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1)
|
||||
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1)
|
||||
down 3 0.250000 0.3750 0.3750 -0.5000 -0.05008 (mod 1)
|
||||
----------------------------------------------------------------------------
|
||||
Average phase (up): -0.05009 (mod 1)
|
||||
Average phase (down): -0.05009 (mod 1)
|
||||
ELECTRONIC PHASE: -0.10017 (mod 2)
|
||||
============================================================================
|
||||
|
||||
|
||||
SUMMARY OF PHASES
|
||||
~~~~~~~~~~~~~~~~~
|
||||
|
||||
Ionic Phase: 0.14000 (mod 2)
|
||||
Electronic Phase: -0.10017 (mod 2)
|
||||
TOTAL PHASE: 0.03983 (mod 2)
|
||||
|
||||
|
||||
VALUES OF POLARIZATION
|
||||
~~~~~~~~~~~~~~~~~~~~~~
|
||||
|
||||
The calculation of phases done along the direction of vector 3
|
||||
of the reciprocal lattice gives the following contribution to
|
||||
the polarization vector (in different units, and being Omega
|
||||
the volume of the unit cell):
|
||||
|
||||
P = 0.2935157 (mod 14.7398000) (e/Omega).bohr
|
||||
|
||||
P = 0.0007332 (mod 0.0368220) e/bohr^2
|
||||
|
||||
P = 0.0419206 (mod 2.1051744) C/m^2
|
||||
|
||||
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
|
||||
|
||||
|
||||
==================================================
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 1.36s CPU 1.41s WALL ( 1 calls)
|
||||
electrons : 7.36s CPU 7.42s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 6.86s CPU 6.92s WALL ( 1 calls)
|
||||
v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
newd : 0.10s CPU 0.14s WALL ( 1 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.04s CPU 0.05s WALL ( 57 calls)
|
||||
cegterg : 6.38s CPU 6.42s WALL ( 42 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 2.80s CPU 2.89s WALL ( 679 calls)
|
||||
s_psi : 0.32s CPU 0.33s WALL ( 679 calls)
|
||||
g_psi : 0.12s CPU 0.17s WALL ( 616 calls)
|
||||
cdiaghg : 1.69s CPU 1.67s WALL ( 637 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.38s CPU 0.40s WALL ( 679 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.46s CPU 0.43s WALL ( 715 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
fftw : 1.47s CPU 1.51s WALL ( 12824 calls)
|
||||
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
davcio : 0.01s CPU 0.01s WALL ( 57 calls)
|
||||
|
||||
|
||||
PWSCF : 8.92s CPU 9.03s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:42:35 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,323 +0,0 @@
|
|||
#!/bin/sh
|
||||
|
||||
# Automated checks for pw.x - PG 2007-2014
|
||||
#
|
||||
. ../../environment_variables
|
||||
#
|
||||
# You shouldn't need to modify anything below this line.
|
||||
#
|
||||
# Some specific quantities are checked against a reference output
|
||||
# Checks are implemented for the following calculations:
|
||||
# 'scf', 'relax', 'md', 'vc-relax', 'nscf'
|
||||
# (see below for the latter)
|
||||
#
|
||||
# Input data: *.in, reference results: *.res, output: *.out
|
||||
# ./check-pw.x.j checks all *.in files
|
||||
# ./check-pw.x.j "some file(s)" checks the specified files
|
||||
# Example:
|
||||
# ./check-pw.x.j atom*.in lsda*
|
||||
# If you want to save a copy in file "logfile":
|
||||
# ./check-pw.x.j atom*.in lsda* | tee logfile
|
||||
#
|
||||
# In order to test "pw.x -something", use files "plugin-something_N.in"
|
||||
#
|
||||
# For 'nscf' case, the data is in file $name.in2, where $name.in is the
|
||||
# data for the scf calculation that must be executed before the nscf one.
|
||||
# Output is written to $name.out2 and checked vs reference data $name.res2
|
||||
# The quantities that are compared with reference ones are:
|
||||
# the Fermi energy, or
|
||||
# the HOMO and LUMO
|
||||
# the total polarization (for the Berry's phase calculation)
|
||||
#
|
||||
# For all other cases, the quantites that are verified are:
|
||||
# the converged total energy
|
||||
# the number of scf iterations
|
||||
# the module of the force ( sqrt(\sum_i f_i^2)) if calculated;
|
||||
# the pressure P if calculated
|
||||
|
||||
# taken from examples - not sure it is really needed
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
ESPRESSO_ROOT=`cd ../../ ; pwd`
|
||||
ESPRESSO_TMPDIR=$ESPRESSO_ROOT/tempdir/
|
||||
ESPRESSO_PSEUDO=$ESPRESSO_ROOT/pseudo/
|
||||
|
||||
# no need to specify outdir and pseudo_dir in all *.in files
|
||||
export ESPRESSO_TMPDIR ESPRESSO_PSEUDO
|
||||
|
||||
if test ! -d $ESPRESSO_TMPDIR
|
||||
then
|
||||
mkdir $ESPRESSO_TMPDIR
|
||||
fi
|
||||
|
||||
# this is the current directory, where the test is executed
|
||||
TESTDIR=`pwd`
|
||||
|
||||
# With no arguments, checks all *.in files
|
||||
# With an argument, checks files (ending with .in) matching the argument
|
||||
|
||||
if test $# = 0
|
||||
then
|
||||
files=`/bin/ls *.in`
|
||||
else
|
||||
files=`/bin/ls $*| grep "\.in$"`
|
||||
fi
|
||||
|
||||
########################################################################
|
||||
# function generating kernel table for nonlocal functionals if missing
|
||||
########################################################################
|
||||
get_kernel () {
|
||||
if test "$1" = "vdw1" || test "$1" = "vdw2" ; then
|
||||
if ! test -f $ESPRESSO_PSEUDO/vdW_kernel_table ; then
|
||||
$ECHO "Generating kernel table - May take several minutes...\c"
|
||||
$PARA_PREFIX $ESPRESSO_ROOT/PW/src/generate_vdW_kernel_table.x $PARA_POSTFIX
|
||||
mv vdW_kernel_table $ESPRESSO_PSEUDO/
|
||||
$ECHO "kernel table generated in $ESPRESSO_PSEUDO/vdW_kernel_table"
|
||||
fi
|
||||
fi
|
||||
if test "$1" = "vdw6" ; then
|
||||
if ! test -f $ESPRESSO_PSEUDO/rVV10_kernel_table ; then
|
||||
$ECHO "Generating kernel table - May take several minutes...\c"
|
||||
$PARA_PREFIX $ESPRESSO_ROOT/PW/src/generate_rVV10_kernel_table.x $PARA_POSTFIX
|
||||
mv rVV10_kernel_table $ESPRESSO_PSEUDO/
|
||||
$ECHO "kernel table generated in $ESPRESSO_PSEUDO/rVV10_kernel_table"
|
||||
fi
|
||||
fi
|
||||
}
|
||||
########################################################################
|
||||
# function to get pseudopotentials from the web if missing
|
||||
########################################################################
|
||||
get_pp () {
|
||||
ppfiles=`grep UPF $1.in | awk '{print $3}'`
|
||||
for ppfile in $ppfiles
|
||||
do
|
||||
if ! test -f $ESPRESSO_PSEUDO/$ppfile ; then
|
||||
$ECHO "Downloading $ppfile to $ESPRESSO_PSEUDO...\c"
|
||||
$WGET $ESPRESSO_PSEUDO/$ppfile $NETWORK_PSEUDO/$ppfile 2> /dev/null
|
||||
if test $? != 0; then
|
||||
$ECHO "failed!"
|
||||
$ECHO "test $1 will not be executed"
|
||||
# status=1
|
||||
else
|
||||
$ECHO "success"
|
||||
# status=0
|
||||
fi
|
||||
fi
|
||||
done
|
||||
}
|
||||
########################################################################
|
||||
# function to test scf calculations - usage: check_scf "file prefix"
|
||||
########################################################################
|
||||
check_scf () {
|
||||
# get reference total energy (cut to 6 significant digits)
|
||||
e0=`grep ! $1.ref | tail -1 | awk '{printf "%12.6f\n", $5}'`
|
||||
# get reference number of scf iterations
|
||||
n0=`grep 'convergence has' $1.ref | tail -1 | awk '{print $6}'`
|
||||
# get reference initial force (cut to 4 significant digits)
|
||||
f0=`grep "Total force" $1.ref | head -1 | awk '{printf "%8.4f\n", $4}'`
|
||||
# get reference pressure
|
||||
p0=`grep "P= " $1.ref | tail -1 | awk '{print $6}'`
|
||||
#
|
||||
# note that only the final energy, pressure, number of iterations,
|
||||
# and only the initial force are tested - hopefully this should
|
||||
# cover the various MD and optimization cases as well as simple scf
|
||||
#
|
||||
e1=`grep ! $1.out | tail -1 | awk '{printf "%12.6f\n", $5}'`
|
||||
n1=`grep 'convergence has' $1.out | tail -1 | awk '{print $6}'`
|
||||
f1=`grep "Total force" $1.out | head -1 | awk '{printf "%8.4f\n", $4}'`
|
||||
p1=`grep "P= " $1.out | tail -1 | awk '{print $6}'`
|
||||
#
|
||||
if test "$e1" = "$e0"
|
||||
then
|
||||
if test "$n1" = "$n0"
|
||||
then
|
||||
if test "$f1" = "$f0"
|
||||
then
|
||||
if test "$p1" = "$p0"
|
||||
then
|
||||
$ECHO "passed"
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
if test "$e1" != "$e0"
|
||||
then
|
||||
$ECHO "discrepancy in total energy detected"
|
||||
$ECHO "Reference: $e0, You got: $e1"
|
||||
fi
|
||||
if test "$n1" != "$n0"
|
||||
then
|
||||
$ECHO "discrepancy in number of scf iterations detected"
|
||||
$ECHO "Reference: $n0, You got: $n1"
|
||||
fi
|
||||
if test "$f1" != "$f0"
|
||||
then
|
||||
$ECHO "discrepancy in force detected"
|
||||
$ECHO "Reference: $f0, You got: $f1"
|
||||
fi
|
||||
if test "$p1" != "$p0"
|
||||
then
|
||||
$ECHO "discrepancy in pressure detected"
|
||||
$ECHO "Reference: $p0, You got: $p1"
|
||||
fi
|
||||
}
|
||||
########################################################################
|
||||
# function to test nscf calculations - usage: check_nscf "file prefix" "number"
|
||||
########################################################################
|
||||
check_nscf () {
|
||||
# get reference Fermi energy
|
||||
ef0=`grep Fermi $1.ref$2 | awk '{print $5}'`
|
||||
# get reference HOMO and LUMO
|
||||
eh0=`grep "highest occupied" $1.ref$2 | awk '{print $7}'`
|
||||
el0=`grep "highest occupied" $1.ref$2 | awk '{print $8}'`
|
||||
# get total polarization (for Berry's phase calculation)
|
||||
tf0=`grep " P = " $1.ref$2 | head -1 | awk '{printf "%7.5f", $3}'`
|
||||
#
|
||||
ef1=`grep Fermi $name.out$n | awk '{print $5}'`
|
||||
eh1=`grep "highest occupied" $1.out$2 | awk '{print $7}'`
|
||||
el1=`grep "highest occupied" $1.out$2 | awk '{print $8}'`
|
||||
tf1=`grep " P = " $1.out$2 | head -1 | awk '{printf "%7.5f", $3}'`
|
||||
#
|
||||
if test "$ef1" = "$ef0"
|
||||
then
|
||||
if test "$eh1" = "$eh0"
|
||||
then
|
||||
if test "$el1" = "$el0"
|
||||
then
|
||||
if test "$tf1" = "$tf0"
|
||||
then
|
||||
$ECHO "passed"
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
if test "$ef1" != "$ef0"
|
||||
then
|
||||
$ECHO "discrepancy in Fermi energy detected"
|
||||
$ECHO "Reference: $ef0, You got: $ef1"
|
||||
fi
|
||||
if test "$eh1" != "$eh0"
|
||||
then
|
||||
$ECHO "discrepancy in HOMO detected"
|
||||
$ECHO "Reference: $eh0, You got: $eh1"
|
||||
fi
|
||||
if test "$el1" != "$el0"
|
||||
then
|
||||
$ECHO "discrepancy in LUMO detected"
|
||||
$ECHO "Reference: $el0, You got: $el1"
|
||||
fi
|
||||
if test "$tf1" != "$tf0"
|
||||
then
|
||||
$ECHO "discrepancy in polarization detected"
|
||||
$ECHO "Reference: $tf0, You got: $tf1"
|
||||
fi
|
||||
}
|
||||
########################################################################
|
||||
# function to get wall times - usage: get_times "file prefix"
|
||||
########################################################################
|
||||
get_times () {
|
||||
# convert from "1h23m45.6s" to seconds
|
||||
# the following line prevents cases such as "2m 7.5s"
|
||||
grep 'WALL$' $1.ref | sed 's/m /m0/' > $1.tmp
|
||||
# in order to get cpu instead of wall time, replace $3 to $5
|
||||
tref=`awk '{ str = $5; h = m = s = 0;
|
||||
if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
|
||||
if (split(str, x, "m") == 2) { m = x[1]; str = x[2]; }
|
||||
if (split(str, x, "s") == 2) { s = x[1]; str = x[2]; }
|
||||
t += h * 3600 + m * 60 + s; }
|
||||
END { printf("%.2f\n", t); }' \
|
||||
$1.tmp`
|
||||
# as above for file *.out
|
||||
grep 'WALL$' $1.out | sed 's/m /m0/' > $1.tmp
|
||||
tout=`awk '{ str = $5; h = m = s = 0;
|
||||
if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
|
||||
if (split(str, x, "m") == 2) { m = x[1]; str = x[2]; }
|
||||
if (split(str, x, "s") == 2) { s = x[1]; str = x[2]; }
|
||||
t += h * 3600 + m * 60 + s; }
|
||||
END { printf("%.2f\n", t); }' \
|
||||
$1.tmp`
|
||||
/bin/rm $1.tmp
|
||||
# accumulate data
|
||||
totref=`echo $totref $tref | awk '{print $1+$2}'`
|
||||
totout=`echo $totout $tout | awk '{print $1+$2}'`
|
||||
}
|
||||
########################################################################
|
||||
# Perform here required checks
|
||||
########################################################################
|
||||
for file in $files
|
||||
do
|
||||
name=`basename $file .in`
|
||||
get_pp $name
|
||||
get_kernel $name
|
||||
# in order to test pw.x -something, use files plugin-something_N.in
|
||||
plugin_name=`echo $name | sed 's/plugin//' | cut -d_ -f1`
|
||||
$ECHO "Checking $name...\c"
|
||||
###
|
||||
# run the code in the scratch directory
|
||||
#
|
||||
cd $ESPRESSO_TMPDIR
|
||||
$PARA_PREFIX $ESPRESSO_ROOT/PW/src/pw.x $plugin_name $PARA_POSTFIX \
|
||||
-i $TESTDIR/$name.in > $TESTDIR/$name.out
|
||||
if test $? != 0; then
|
||||
$ECHO "FAILED with error condition!"
|
||||
$ECHO "Input: $name.in, Output: $name.out, Reference: $name.ref"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
#
|
||||
cd $TESTDIR
|
||||
###
|
||||
if test -f $name.ref ; then
|
||||
# reference file exists
|
||||
# Test for scf/relax/md/vc-relax
|
||||
#
|
||||
check_scf $name
|
||||
#
|
||||
# extract wall time statistics
|
||||
#
|
||||
get_times $name
|
||||
#
|
||||
else
|
||||
$ECHO "not checked, reference file not available "
|
||||
fi
|
||||
#
|
||||
# now check subsequent non-scf step if required
|
||||
# look for $name.in2
|
||||
for n in 1 2; do
|
||||
if test -f $name.in$n; then
|
||||
$ECHO "Checking $name, step $n ...\c"
|
||||
###
|
||||
# run the code in the scratch directory
|
||||
#
|
||||
cd $ESPRESSO_TMPDIR
|
||||
$PARA_PREFIX $ESPRESSO_ROOT/PW/src/pw.x $PARA_POSTFIX \
|
||||
-i $TESTDIR/$name.in$n > $TESTDIR/$name.out$n
|
||||
if test $? != 0; then
|
||||
$ECHO "FAILED with error condition!"
|
||||
$ECHO "Input: $name.in$n, Output: $name.out$n, Reference: $name.ref$n"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
#
|
||||
cd $TESTDIR
|
||||
###
|
||||
if test -f $name.ref$n ; then
|
||||
# reference file exists
|
||||
if test $n = 1; then
|
||||
# this should actually be "check_bands", but it has to be written!
|
||||
check_nscf $name $n
|
||||
else
|
||||
check_nscf $name $n
|
||||
fi
|
||||
# extract wall time statistics
|
||||
get_times $name
|
||||
else
|
||||
$ECHO "not checked, reference file not available "
|
||||
fi
|
||||
fi
|
||||
done
|
||||
done
|
||||
|
||||
$ECHO "Total wall time (s) spent in this run: " $totout
|
||||
$ECHO "Reference : " $totref
|
||||
|
||||
|
|
@ -1,21 +0,0 @@
|
|||
&CONTROL
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 1,
|
||||
celldm(1) = 12.0
|
||||
nat = 1,
|
||||
ntyp = 1,
|
||||
ecutwfc = 30.D0,
|
||||
ecutrho = 120.D0,
|
||||
nspin = 2, tot_magnetization = 3.0,
|
||||
assume_isolated = 'martyna-tuckerman'
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.D-7,
|
||||
mixing_beta = 0.7D0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
N 1.00 N.pbe-kjpaw.UPF
|
||||
ATOMIC_POSITIONS {bohr}
|
||||
N 0.000 0.0 0.0 0 0 0
|
||||
K_POINTS Gamma
|
||||
|
|
@ -1,314 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:42:35
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/cluster1.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
Message from routine setup:
|
||||
the system is metallic, specify occupations
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 1369 1369 349 38401 38401 4801
|
||||
Tot 685 685 175
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 5.00 (up: 4.00, down: 1.00)
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 120.0000 Ry
|
||||
convergence threshold = 1.0E-07
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
|
||||
Assuming isolated system, Martyna-Tuckerman method
|
||||
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for N read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/N.pbe-kjpaw.UPF
|
||||
MD5 check sum: 784def1e20c8513c628b118ec611e520
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
||||
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
Using radial grid of 1085 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
N 5.00 1.00000 N( 1.00)
|
||||
|
||||
Starting magnetic structure
|
||||
atomic species magnetization
|
||||
N 0.000
|
||||
|
||||
48 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
||||
Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.15 Mb ( 2401, 4)
|
||||
NL pseudopotentials 0.29 Mb ( 2401, 8)
|
||||
Each V/rho on FFT grid 2.78 Mb ( 91125, 2)
|
||||
Each G-vector array 0.15 Mb ( 19201)
|
||||
G-vector shells 0.00 Mb ( 368)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.29 Mb ( 2401, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 11.12 Mb ( 91125, 8)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000005 0.000000
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 4.99999, renormalised to 5.00000
|
||||
|
||||
negative rho (up, down): 1.257E-06 1.257E-06
|
||||
Starting wfc are 4 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.0 secs
|
||||
|
||||
per-process dynamical memory: 29.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 8.628E-05 1.570E-04
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 4.9951 magn: 2.0971 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 1.5 secs
|
||||
|
||||
total energy = -27.79823834 Ry
|
||||
Harris-Foulkes estimate = -27.59607647 Ry
|
||||
estimated scf accuracy < 0.11022616 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.20E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 1.908E-04 6.539E-04
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 4.9962 magn: 3.0080 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 1.9 secs
|
||||
|
||||
total energy = -27.82538075 Ry
|
||||
Harris-Foulkes estimate = -27.80248651 Ry
|
||||
estimated scf accuracy < 0.01514250 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.03E-04, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 1.950E-04 5.786E-04
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 4.9964 magn: 3.0107 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 2.3 secs
|
||||
|
||||
total energy = -27.82650429 Ry
|
||||
Harris-Foulkes estimate = -27.82661761 Ry
|
||||
estimated scf accuracy < 0.00021175 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.23E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 2.460E-04 5.191E-04
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 4.9970 magn: 2.9991 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 2.7 secs
|
||||
|
||||
total energy = -27.82661726 Ry
|
||||
Harris-Foulkes estimate = -27.82661774 Ry
|
||||
estimated scf accuracy < 0.00002012 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.02E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 2.432E-04 5.201E-04
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 4.9969 magn: 2.9974 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 3.1 secs
|
||||
|
||||
total energy = -27.82662267 Ry
|
||||
Harris-Foulkes estimate = -27.82662435 Ry
|
||||
estimated scf accuracy < 0.00000447 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.94E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 2.415E-04 5.204E-04
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 4.9969 magn: 2.9973 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 3.6 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-19.8778 -8.2465 -8.2465 -8.2465
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-15.2898 -4.0719 -4.0719 -4.0719
|
||||
|
||||
highest occupied level (ev): -8.2465
|
||||
|
||||
! total energy = -27.82662328 Ry
|
||||
Harris-Foulkes estimate = -27.82662328 Ry
|
||||
estimated scf accuracy < 0.00000004 Ry
|
||||
|
||||
total all-electron energy = -109.125425 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -30.96980300 Ry
|
||||
hartree contribution = 16.58305578 Ry
|
||||
xc contribution = -5.12492223 Ry
|
||||
ewald contribution = -0.00000003 Ry
|
||||
one-center paw contrib. = -8.31495379 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 6 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.83s CPU 0.85s WALL ( 1 calls)
|
||||
electrons : 2.53s CPU 2.55s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.33s CPU 0.33s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.18s CPU 0.19s WALL ( 6 calls)
|
||||
sum_band : 0.34s CPU 0.34s WALL ( 6 calls)
|
||||
v_of_rho : 1.04s CPU 1.03s WALL ( 7 calls)
|
||||
newd : 0.16s CPU 0.15s WALL ( 7 calls)
|
||||
PAW_pot : 1.02s CPU 1.02s WALL ( 7 calls)
|
||||
mix_rho : 0.08s CPU 0.09s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.02s WALL ( 26 calls)
|
||||
regterg : 0.18s CPU 0.17s WALL ( 12 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls)
|
||||
addusdens : 0.24s CPU 0.25s WALL ( 6 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.16s CPU 0.15s WALL ( 33 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 33 calls)
|
||||
g_psi : 0.00s CPU 0.01s WALL ( 19 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 33 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.01s WALL ( 45 calls)
|
||||
fft : 0.23s CPU 0.27s WALL ( 172 calls)
|
||||
fftw : 0.12s CPU 0.13s WALL ( 154 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 3.59s CPU 3.63s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:42:38 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,30 +0,0 @@
|
|||
&CONTROL
|
||||
calculation = 'relax'
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 1,
|
||||
celldm(1) = 12.0
|
||||
nat = 5,
|
||||
ntyp = 2,
|
||||
ecutwfc = 30.D0,
|
||||
ecutrho = 120.D0,
|
||||
tot_charge = +1.0
|
||||
nbnd = 8
|
||||
assume_isolated='martyna-tuckerman'
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.D-7,
|
||||
mixing_beta = 0.7D0,
|
||||
/
|
||||
&IONS
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
N 1.00 N.pbe-kjpaw.UPF
|
||||
H 1.00 H.pbe-kjpaw.UPF
|
||||
ATOMIC_POSITIONS {bohr}
|
||||
N 0.0 0.0 0.0 0 0 0
|
||||
H 1.0 1.0 1.0
|
||||
H -1.0 -1.0 1.0
|
||||
H -1.0 1.0 -1.0
|
||||
H 1.0 -1.0 -1.0
|
||||
K_POINTS Gamma
|
||||
|
|
@ -1,888 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:42:38
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/cluster2.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 1369 1369 349 38401 38401 4801
|
||||
Tot 685 685 175
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
number of atoms/cell = 5
|
||||
number of atomic types = 2
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 8
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 120.0000 Ry
|
||||
convergence threshold = 1.0E-07
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
|
||||
nstep = 50
|
||||
|
||||
Assuming isolated system, Martyna-Tuckerman method
|
||||
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for N read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/N.pbe-kjpaw.UPF
|
||||
MD5 check sum: 784def1e20c8513c628b118ec611e520
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
||||
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
Using radial grid of 1085 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
PseudoPot. # 2 for H read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/H.pbe-kjpaw.UPF
|
||||
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
|
||||
Pseudo is Projector augmented-wave, Zval = 1.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: PSQ
|
||||
Using radial grid of 929 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
N 5.00 1.00000 N( 1.00)
|
||||
H 1.00 1.00000 H( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 )
|
||||
3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
|
||||
4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
|
||||
5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.29 Mb ( 2401, 8)
|
||||
NL pseudopotentials 0.59 Mb ( 2401, 16)
|
||||
Each V/rho on FFT grid 1.39 Mb ( 91125)
|
||||
Each G-vector array 0.15 Mb ( 19201)
|
||||
G-vector shells 0.00 Mb ( 368)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.59 Mb ( 2401, 32)
|
||||
Each subspace H/S matrix 0.01 Mb ( 32, 32)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
|
||||
Arrays for rho mixing 11.12 Mb ( 91125, 8)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000005 0.000000
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
Check: negative starting charge= -0.000542
|
||||
|
||||
starting charge 8.99996, renormalised to 8.00000
|
||||
|
||||
negative rho (up, down): 4.822E-04 0.000E+00
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.0 secs
|
||||
|
||||
per-process dynamical memory: 24.0 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 3.111E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.3 secs
|
||||
|
||||
total energy = -31.57693410 Ry
|
||||
Harris-Foulkes estimate = -33.30281331 Ry
|
||||
estimated scf accuracy < 2.34289085 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 5.779E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.5 secs
|
||||
|
||||
total energy = -32.20706949 Ry
|
||||
Harris-Foulkes estimate = -32.59487617 Ry
|
||||
estimated scf accuracy < 0.73212715 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.15E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.266E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.7 secs
|
||||
|
||||
total energy = -32.33999145 Ry
|
||||
Harris-Foulkes estimate = -32.34670226 Ry
|
||||
estimated scf accuracy < 0.01300488 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.63E-04, avg # of iterations = 5.0
|
||||
|
||||
negative rho (up, down): 1.044E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.0 secs
|
||||
|
||||
total energy = -32.34425458 Ry
|
||||
Harris-Foulkes estimate = -32.34501523 Ry
|
||||
estimated scf accuracy < 0.00163968 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.05E-05, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 1.081E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.2 secs
|
||||
|
||||
total energy = -32.34433092 Ry
|
||||
Harris-Foulkes estimate = -32.34434314 Ry
|
||||
estimated scf accuracy < 0.00002886 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.61E-07, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 1.091E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.5 secs
|
||||
|
||||
total energy = -32.34434206 Ry
|
||||
Harris-Foulkes estimate = -32.34435797 Ry
|
||||
estimated scf accuracy < 0.00003706 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.61E-07, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 1.091E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.7 secs
|
||||
|
||||
total energy = -32.34434542 Ry
|
||||
Harris-Foulkes estimate = -32.34434552 Ry
|
||||
estimated scf accuracy < 0.00000045 Ry
|
||||
|
||||
iteration # 8 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.66E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 1.091E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-33.6496 -22.3919 -22.3919 -22.3919 -7.0410 -3.7177 -3.7177 -3.7177
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -22.3919 -7.0410
|
||||
|
||||
! total energy = -32.34434569 Ry
|
||||
Harris-Foulkes estimate = -32.34434573 Ry
|
||||
estimated scf accuracy < 0.00000005 Ry
|
||||
|
||||
total all-electron energy = -113.643147 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -82.06686415 Ry
|
||||
hartree contribution = 38.91703827 Ry
|
||||
xc contribution = -8.21265501 Ry
|
||||
ewald contribution = 27.33665144 Ry
|
||||
one-center paw contrib. = -8.31851625 Ry
|
||||
|
||||
convergence has been achieved in 8 iterations
|
||||
|
||||
negative rho (up, down): 1.091E-02 0.000E+00
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.15457381 0.15457381 0.15457381
|
||||
atom 3 type 2 force = -0.15457381 -0.15457381 0.15457381
|
||||
atom 4 type 2 force = -0.15457381 0.15457381 -0.15457381
|
||||
atom 5 type 2 force = 0.15457381 -0.15457381 -0.15457381
|
||||
|
||||
Total force = 0.535459 Total SCF correction = 0.000138
|
||||
|
||||
BFGS Geometry Optimization
|
||||
|
||||
number of scf cycles = 1
|
||||
number of bfgs steps = 0
|
||||
|
||||
energy new = -32.3443456943 Ry
|
||||
|
||||
new trust radius = 0.2677296894 bohr
|
||||
new conv_thr = 0.0000001000 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
N 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
H 1.154573808 1.154573808 1.154573808
|
||||
H -1.154573808 -1.154573808 1.154573808
|
||||
H -1.154573808 1.154573808 -1.154573808
|
||||
H 1.154573808 -1.154573808 -1.154573808
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.000542
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
Check: negative/imaginary core charge= -0.000005 0.000000
|
||||
Check: negative starting charge= -0.000592
|
||||
|
||||
negative rho (up, down): 4.465E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.4 secs
|
||||
|
||||
per-process dynamical memory: 58.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 13.0
|
||||
|
||||
negative rho (up, down): 5.604E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.8 secs
|
||||
|
||||
total energy = -32.40855725 Ry
|
||||
Harris-Foulkes estimate = -32.47319158 Ry
|
||||
estimated scf accuracy < 0.10053882 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.26E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 6.004E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.0 secs
|
||||
|
||||
total energy = -32.43447306 Ry
|
||||
Harris-Foulkes estimate = -32.46767287 Ry
|
||||
estimated scf accuracy < 0.06689051 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.36E-04, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 7.206E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.2 secs
|
||||
|
||||
total energy = -32.44747210 Ry
|
||||
Harris-Foulkes estimate = -32.44738790 Ry
|
||||
estimated scf accuracy < 0.00030740 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.84E-06, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 7.205E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.5 secs
|
||||
|
||||
total energy = -32.44775318 Ry
|
||||
Harris-Foulkes estimate = -32.44776351 Ry
|
||||
estimated scf accuracy < 0.00005521 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.90E-07, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 7.224E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.7 secs
|
||||
|
||||
total energy = -32.44774632 Ry
|
||||
Harris-Foulkes estimate = -32.44775588 Ry
|
||||
estimated scf accuracy < 0.00002146 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.68E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.209E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.9 secs
|
||||
|
||||
total energy = -32.44775151 Ry
|
||||
Harris-Foulkes estimate = -32.44775349 Ry
|
||||
estimated scf accuracy < 0.00000463 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.79E-08, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 7.202E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.2 secs
|
||||
|
||||
total energy = -32.44775210 Ry
|
||||
Harris-Foulkes estimate = -32.44775215 Ry
|
||||
estimated scf accuracy < 0.00000011 Ry
|
||||
|
||||
iteration # 8 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.33E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 7.201E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.4 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-31.2273 -20.5654 -20.5654 -20.5654 -7.5142 -4.7342 -4.7342 -4.7342
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -20.5654 -7.5142
|
||||
|
||||
! total energy = -32.44775216 Ry
|
||||
Harris-Foulkes estimate = -32.44775217 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
total all-electron energy = -113.746553 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -76.46088360 Ry
|
||||
hartree contribution = 36.38619361 Ry
|
||||
xc contribution = -7.74764711 Ry
|
||||
ewald contribution = 23.67683317 Ry
|
||||
one-center paw contrib. = -8.30224822 Ry
|
||||
|
||||
convergence has been achieved in 8 iterations
|
||||
|
||||
negative rho (up, down): 7.201E-03 0.000E+00
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = -0.01937947 -0.01937947 -0.01937947
|
||||
atom 3 type 2 force = 0.01937947 0.01937947 -0.01937947
|
||||
atom 4 type 2 force = 0.01937947 -0.01937947 0.01937947
|
||||
atom 5 type 2 force = -0.01937947 0.01937947 0.01937947
|
||||
|
||||
Total force = 0.067132 Total SCF correction = 0.000063
|
||||
|
||||
number of scf cycles = 2
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -32.3443456943 Ry
|
||||
energy new = -32.4477521572 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0298267366 bohr
|
||||
new conv_thr = 0.0000000194 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
N 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
H 1.137353334 1.137353334 1.137353334
|
||||
H -1.137353334 -1.137353334 1.137353334
|
||||
H -1.137353334 1.137353334 -1.137353334
|
||||
H 1.137353334 -1.137353334 -1.137353334
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.000592
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
Check: negative/imaginary core charge= -0.000005 0.000000
|
||||
Check: negative starting charge= -0.000600
|
||||
|
||||
negative rho (up, down): 8.122E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.9 secs
|
||||
|
||||
per-process dynamical memory: 58.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 7.763E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.2 secs
|
||||
|
||||
total energy = -32.45014204 Ry
|
||||
Harris-Foulkes estimate = -32.45060278 Ry
|
||||
estimated scf accuracy < 0.00077954 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.74E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.711E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.4 secs
|
||||
|
||||
total energy = -32.45033406 Ry
|
||||
Harris-Foulkes estimate = -32.45056279 Ry
|
||||
estimated scf accuracy < 0.00045495 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.69E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.637E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.7 secs
|
||||
|
||||
total energy = -32.45042738 Ry
|
||||
Harris-Foulkes estimate = -32.45042634 Ry
|
||||
estimated scf accuracy < 0.00000368 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.60E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.637E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.9 secs
|
||||
|
||||
total energy = -32.45042822 Ry
|
||||
Harris-Foulkes estimate = -32.45042823 Ry
|
||||
estimated scf accuracy < 0.00000008 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.49E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.635E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 7.1 secs
|
||||
|
||||
total energy = -32.45042825 Ry
|
||||
Harris-Foulkes estimate = -32.45042826 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.31E-10, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 7.634E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 7.3 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-31.4759 -20.7553 -20.7553 -20.7553 -7.4430 -4.6059 -4.6059 -4.6059
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -20.7553 -7.4430
|
||||
|
||||
! total energy = -32.45042825 Ry
|
||||
Harris-Foulkes estimate = -32.45042825 Ry
|
||||
estimated scf accuracy < 3.0E-09 Ry
|
||||
|
||||
total all-electron energy = -113.749230 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -77.02980934 Ry
|
||||
hartree contribution = 36.64168069 Ry
|
||||
xc contribution = -7.79408343 Ry
|
||||
ewald contribution = 24.03532010 Ry
|
||||
one-center paw contrib. = -8.30353627 Ry
|
||||
|
||||
convergence has been achieved in 6 iterations
|
||||
|
||||
negative rho (up, down): 7.634E-03 0.000E+00
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = -0.00631809 -0.00631809 -0.00631809
|
||||
atom 3 type 2 force = 0.00631809 0.00631809 -0.00631809
|
||||
atom 4 type 2 force = 0.00631809 -0.00631809 0.00631809
|
||||
atom 5 type 2 force = -0.00631809 0.00631809 0.00631809
|
||||
|
||||
Total force = 0.021886 Total SCF correction = 0.000025
|
||||
|
||||
number of scf cycles = 3
|
||||
number of bfgs steps = 2
|
||||
|
||||
energy old = -32.4477521572 Ry
|
||||
energy new = -32.4504282520 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0144278665 bohr
|
||||
new conv_thr = 0.0000000063 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
N 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
H 1.129023401 1.129023401 1.129023401
|
||||
H -1.129023401 -1.129023401 1.129023401
|
||||
H -1.129023401 1.129023401 -1.129023401
|
||||
H 1.129023401 -1.129023401 -1.129023401
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.000600
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
Check: negative/imaginary core charge= -0.000005 0.000000
|
||||
Check: negative starting charge= -0.000602
|
||||
|
||||
negative rho (up, down): 8.089E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 7.8 secs
|
||||
|
||||
per-process dynamical memory: 58.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 7.942E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.1 secs
|
||||
|
||||
total energy = -32.45065593 Ry
|
||||
Harris-Foulkes estimate = -32.45076557 Ry
|
||||
estimated scf accuracy < 0.00018723 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.34E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.918E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.3 secs
|
||||
|
||||
total energy = -32.45070228 Ry
|
||||
Harris-Foulkes estimate = -32.45075422 Ry
|
||||
estimated scf accuracy < 0.00010250 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.28E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.884E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.5 secs
|
||||
|
||||
total energy = -32.45072356 Ry
|
||||
Harris-Foulkes estimate = -32.45072332 Ry
|
||||
estimated scf accuracy < 0.00000088 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.10E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.884E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.7 secs
|
||||
|
||||
total energy = -32.45072378 Ry
|
||||
Harris-Foulkes estimate = -32.45072378 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.65E-10, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 7.882E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.0 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-31.5976 -20.8479 -20.8479 -20.8479 -7.4120 -4.5444 -4.5444 -4.5444
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -20.8479 -7.4120
|
||||
|
||||
! total energy = -32.45072379 Ry
|
||||
Harris-Foulkes estimate = -32.45072379 Ry
|
||||
estimated scf accuracy < 6.2E-09 Ry
|
||||
|
||||
total all-electron energy = -113.749525 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -77.30935578 Ry
|
||||
hartree contribution = 36.76709558 Ry
|
||||
xc contribution = -7.81692740 Ry
|
||||
ewald contribution = 24.21265264 Ry
|
||||
one-center paw contrib. = -8.30418884 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
negative rho (up, down): 7.882E-03 0.000E+00
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.00045037 0.00045037 0.00045037
|
||||
atom 3 type 2 force = -0.00045037 -0.00045037 0.00045037
|
||||
atom 4 type 2 force = -0.00045037 0.00045037 -0.00045037
|
||||
atom 5 type 2 force = 0.00045037 -0.00045037 -0.00045037
|
||||
|
||||
Total force = 0.001560 Total SCF correction = 0.000012
|
||||
|
||||
number of scf cycles = 4
|
||||
number of bfgs steps = 3
|
||||
|
||||
energy old = -32.4504282520 Ry
|
||||
energy new = -32.4507237878 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0009600242 bohr
|
||||
new conv_thr = 0.0000000010 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
N 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
H 1.129577672 1.129577672 1.129577672
|
||||
H -1.129577672 -1.129577672 1.129577672
|
||||
H -1.129577672 1.129577672 -1.129577672
|
||||
H 1.129577672 -1.129577672 -1.129577672
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.000602
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
Check: negative/imaginary core charge= -0.000005 0.000000
|
||||
Check: negative starting charge= -0.000602
|
||||
|
||||
negative rho (up, down): 7.853E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.4 secs
|
||||
|
||||
per-process dynamical memory: 58.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.08E-08, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 7.862E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.7 secs
|
||||
|
||||
total energy = -32.45072492 Ry
|
||||
Harris-Foulkes estimate = -32.45072568 Ry
|
||||
estimated scf accuracy < 0.00000092 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.15E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.863E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 10.0 secs
|
||||
|
||||
total energy = -32.45072515 Ry
|
||||
Harris-Foulkes estimate = -32.45072540 Ry
|
||||
estimated scf accuracy < 0.00000049 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.18E-09, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.865E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 10.2 secs
|
||||
|
||||
total energy = -32.45072526 Ry
|
||||
Harris-Foulkes estimate = -32.45072525 Ry
|
||||
estimated scf accuracy < 4.2E-09 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.26E-11, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.865E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 10.4 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-31.5898 -20.8419 -20.8419 -20.8419 -7.4142 -4.5487 -4.5487 -4.5487
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -20.8419 -7.4142
|
||||
|
||||
! total energy = -32.45072526 Ry
|
||||
Harris-Foulkes estimate = -32.45072526 Ry
|
||||
estimated scf accuracy < 5.3E-11 Ry
|
||||
|
||||
total all-electron energy = -113.749527 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -77.29055136 Ry
|
||||
hartree contribution = 36.75857298 Ry
|
||||
xc contribution = -7.81537799 Ry
|
||||
ewald contribution = 24.20077179 Ry
|
||||
one-center paw contrib. = -8.30414068 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
negative rho (up, down): 7.865E-03 0.000E+00
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = -0.00000621 -0.00000621 -0.00000621
|
||||
atom 3 type 2 force = 0.00000621 0.00000621 -0.00000621
|
||||
atom 4 type 2 force = 0.00000621 -0.00000621 0.00000621
|
||||
atom 5 type 2 force = -0.00000621 0.00000621 0.00000621
|
||||
|
||||
Total force = 0.000022 Total SCF correction = 0.000001
|
||||
|
||||
bfgs converged in 5 scf cycles and 4 bfgs steps
|
||||
(criteria: energy < 1.0E-04, force < 1.0E-03)
|
||||
|
||||
End of BFGS Geometry Optimization
|
||||
|
||||
Final energy = -32.4507252565 Ry
|
||||
Begin final coordinates
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
N 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
H 1.129577672 1.129577672 1.129577672
|
||||
H -1.129577672 -1.129577672 1.129577672
|
||||
H -1.129577672 1.129577672 -1.129577672
|
||||
H 1.129577672 -1.129577672 -1.129577672
|
||||
End final coordinates
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.67s CPU 0.77s WALL ( 1 calls)
|
||||
electrons : 7.48s CPU 7.56s WALL ( 5 calls)
|
||||
update_pot : 0.77s CPU 0.78s WALL ( 4 calls)
|
||||
forces : 0.69s CPU 0.69s WALL ( 5 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.16s CPU 0.16s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.20s CPU 1.21s WALL ( 32 calls)
|
||||
sum_band : 1.06s CPU 1.08s WALL ( 32 calls)
|
||||
v_of_rho : 2.67s CPU 2.69s WALL ( 36 calls)
|
||||
newd : 0.63s CPU 0.61s WALL ( 36 calls)
|
||||
PAW_pot : 2.44s CPU 2.43s WALL ( 40 calls)
|
||||
mix_rho : 0.24s CPU 0.25s WALL ( 32 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.07s CPU 0.08s WALL ( 69 calls)
|
||||
regterg : 1.16s CPU 1.14s WALL ( 32 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.01s CPU 0.00s WALL ( 36 calls)
|
||||
addusdens : 0.76s CPU 0.75s WALL ( 32 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.92s CPU 0.88s WALL ( 116 calls)
|
||||
s_psi : 0.01s CPU 0.02s WALL ( 116 calls)
|
||||
g_psi : 0.06s CPU 0.05s WALL ( 83 calls)
|
||||
rdiaghg : 0.02s CPU 0.02s WALL ( 110 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.03s CPU 0.02s WALL ( 116 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.06s CPU 0.05s WALL ( 172 calls)
|
||||
fft : 0.81s CPU 0.84s WALL ( 530 calls)
|
||||
fftw : 0.73s CPU 0.75s WALL ( 916 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
|
||||
PWSCF : 10.38s CPU 10.61s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:42:49 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,27 +0,0 @@
|
|||
&CONTROL
|
||||
calculation = 'relax'
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 1,
|
||||
celldm(1) = 12.0
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 30.D0,
|
||||
ecutrho = 120.D0,
|
||||
nbnd = 8
|
||||
assume_isolated='martyna-tuckerman'
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.D-7,
|
||||
mixing_beta = 0.7D0,
|
||||
/
|
||||
&IONS
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 1.00 O.pbe-kjpaw.UPF
|
||||
H 1.00 H.pbe-kjpaw.UPF
|
||||
ATOMIC_POSITIONS {bohr}
|
||||
O 0.0 0.0 0.0 0 0 0
|
||||
H 1.0 1.0 1.0
|
||||
H -1.0 -1.0 1.0
|
||||
K_POINTS Gamma
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,30 +0,0 @@
|
|||
&CONTROL
|
||||
calculation = 'scf'
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 1,
|
||||
celldm(1) = 12.0
|
||||
nat = 5,
|
||||
ntyp = 2,
|
||||
ecutwfc = 30.D0,
|
||||
ecutrho = 120.D0,
|
||||
assume_isolated = 'makov-payne'
|
||||
tot_charge = +1.0
|
||||
nbnd = 8
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.D-7,
|
||||
mixing_beta = 0.7D0,
|
||||
/
|
||||
&IONS
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
N 1.00 N.pbe-kjpaw.UPF
|
||||
H 1.00 H.pbe-kjpaw.UPF
|
||||
ATOMIC_POSITIONS {bohr}
|
||||
N 0.0 0.0 0.0 0 0 0
|
||||
H 1.0 1.0 1.0
|
||||
H -1.0 -1.0 1.0
|
||||
H -1.0 1.0 -1.0
|
||||
H 1.0 -1.0 -1.0
|
||||
K_POINTS Gamma
|
||||
|
|
@ -1,313 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 2
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/cluster4.in
|
||||
Warning: card &IONS ignored
|
||||
Warning: card / ignored
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 1369 1369 349 38401 38401 4801
|
||||
Tot 685 685 175
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
number of atoms/cell = 5
|
||||
number of atomic types = 2
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 8
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 120.0000 Ry
|
||||
convergence threshold = 1.0E-07
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for N read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/N.pbe-kjpaw.UPF
|
||||
MD5 check sum: 784def1e20c8513c628b118ec611e520
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
||||
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
Using radial grid of 1085 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
PseudoPot. # 2 for H read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/H.pbe-kjpaw.UPF
|
||||
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
|
||||
Pseudo is Projector augmented-wave, Zval = 1.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: PSQ
|
||||
Using radial grid of 929 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
N 5.00 1.00000 N( 1.00)
|
||||
H 1.00 1.00000 H( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 )
|
||||
3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
|
||||
4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
|
||||
5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.29 Mb ( 2401, 8)
|
||||
NL pseudopotentials 0.59 Mb ( 2401, 16)
|
||||
Each V/rho on FFT grid 1.39 Mb ( 91125)
|
||||
Each G-vector array 0.15 Mb ( 19201)
|
||||
G-vector shells 0.00 Mb ( 368)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.59 Mb ( 2401, 32)
|
||||
Each subspace H/S matrix 0.01 Mb ( 32, 32)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
|
||||
Arrays for rho mixing 11.12 Mb ( 91125, 8)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000005 0.000000
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
Check: negative starting charge= -0.000542
|
||||
|
||||
starting charge 8.99996, renormalised to 8.00000
|
||||
|
||||
negative rho (up, down): 4.822E-04 0.000E+00
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.9 secs
|
||||
|
||||
per-process dynamical memory: 23.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 3.120E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.1 secs
|
||||
|
||||
total energy = -31.86813420 Ry
|
||||
Harris-Foulkes estimate = -33.54242447 Ry
|
||||
estimated scf accuracy < 2.28024425 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 5.692E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.4 secs
|
||||
|
||||
total energy = -32.47175832 Ry
|
||||
Harris-Foulkes estimate = -32.84533000 Ry
|
||||
estimated scf accuracy < 0.70405269 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.80E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.206E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.6 secs
|
||||
|
||||
total energy = -32.60338806 Ry
|
||||
Harris-Foulkes estimate = -32.60993386 Ry
|
||||
estimated scf accuracy < 0.01212699 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.52E-04, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 1.018E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.8 secs
|
||||
|
||||
total energy = -32.60522575 Ry
|
||||
Harris-Foulkes estimate = -32.60594073 Ry
|
||||
estimated scf accuracy < 0.00134709 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.68E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.072E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.0 secs
|
||||
|
||||
total energy = -32.60537749 Ry
|
||||
Harris-Foulkes estimate = -32.60539844 Ry
|
||||
estimated scf accuracy < 0.00004207 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.26E-07, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 1.074E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.3 secs
|
||||
|
||||
total energy = -32.60538246 Ry
|
||||
Harris-Foulkes estimate = -32.60538349 Ry
|
||||
estimated scf accuracy < 0.00000295 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.68E-08, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 1.074E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.5 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-27.0638 -15.8170 -15.8170 -15.8169 -1.2004 2.3348 2.3348 2.3348
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -15.8169 -1.2004
|
||||
|
||||
! total energy = -32.60538255 Ry
|
||||
Harris-Foulkes estimate = -32.60538256 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
total all-electron energy = -113.904184 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -48.67529225 Ry
|
||||
hartree contribution = 24.14789686 Ry
|
||||
xc contribution = -8.20122051 Ry
|
||||
ewald contribution = 8.44118561 Ry
|
||||
one-center paw contrib. = -8.31795226 Ry
|
||||
|
||||
charge density inside the Wigner-Seitz cell: 8.00000000
|
||||
|
||||
reference position (x0): 0.00000000 0.00000000 0.00000000 bohr
|
||||
|
||||
Dipole moments (with respect to x0):
|
||||
Elect 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye
|
||||
Ionic 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye
|
||||
Total 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye
|
||||
|
||||
Electrons quadrupole moment -21.94536486 a.u. (Ha)
|
||||
Ions quadrupole moment 12.00000000 a.u. (Ha)
|
||||
Total quadrupole moment -9.94536486 a.u. (Ha)
|
||||
|
||||
********* MAKOV-PAYNE CORRECTION *********
|
||||
|
||||
Makov-Payne correction with Madelung constant = 2.8373
|
||||
|
||||
Makov-Payne correction 0.23644167 Ry = 3.217 eV (1st order, 1/a0)
|
||||
0.02410824 Ry = 0.328 eV (2nd order, 1/a0^3)
|
||||
0.26054991 Ry = 3.545 eV (total)
|
||||
|
||||
! Total+Makov-Payne energy = -32.34483264 Ry
|
||||
Corrected vacuum level = 5.58708728 eV
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.64s CPU 0.65s WALL ( 1 calls)
|
||||
electrons : 1.61s CPU 1.62s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.16s CPU 0.16s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.24s CPU 0.25s WALL ( 7 calls)
|
||||
sum_band : 0.23s CPU 0.24s WALL ( 7 calls)
|
||||
v_of_rho : 0.58s CPU 0.58s WALL ( 8 calls)
|
||||
newd : 0.14s CPU 0.14s WALL ( 8 calls)
|
||||
PAW_pot : 0.50s CPU 0.48s WALL ( 8 calls)
|
||||
mix_rho : 0.06s CPU 0.06s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU 0.02s WALL ( 15 calls)
|
||||
regterg : 0.24s CPU 0.23s WALL ( 7 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 7 calls)
|
||||
addusdens : 0.16s CPU 0.16s WALL ( 7 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.18s CPU 0.19s WALL ( 25 calls)
|
||||
s_psi : 0.01s CPU 0.00s WALL ( 25 calls)
|
||||
g_psi : 0.00s CPU 0.01s WALL ( 17 calls)
|
||||
rdiaghg : 0.01s CPU 0.01s WALL ( 24 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU 0.01s WALL ( 32 calls)
|
||||
fft : 0.10s CPU 0.16s WALL ( 103 calls)
|
||||
fftw : 0.15s CPU 0.16s WALL ( 200 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
|
||||
PWSCF : 2.54s CPU 2.56s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 4 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='pw91'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,233 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 4
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft1.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PW91 ( 1 4 2 2 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = PW91 ( 1 4 2 2 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.69E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.83023308 Ry
|
||||
Harris-Foulkes estimate = -15.84661698 Ry
|
||||
estimated scf accuracy < 0.06968502 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.71E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.83307152 Ry
|
||||
Harris-Foulkes estimate = -15.83307032 Ry
|
||||
estimated scf accuracy < 0.00305818 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.82E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.83337170 Ry
|
||||
Harris-Foulkes estimate = -15.83337540 Ry
|
||||
estimated scf accuracy < 0.00006493 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.12E-07, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.83340518 Ry
|
||||
Harris-Foulkes estimate = -15.83340525 Ry
|
||||
estimated scf accuracy < 0.00000104 Ry
|
||||
|
||||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.30E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-4.8500 2.3922 5.5060 5.5060
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-2.9166 -0.0593 2.7215 4.0318
|
||||
|
||||
highest occupied level (ev): 5.5060
|
||||
|
||||
! total energy = -15.83340547 Ry
|
||||
Harris-Foulkes estimate = -15.83340547 Ry
|
||||
estimated scf accuracy < 0.00000004 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.81204927 Ry
|
||||
hartree contribution = 1.12419003 Ry
|
||||
xc contribution = -4.86988619 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
v_of_rho : 0.01s CPU 0.02s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.00s CPU 0.01s WALL ( 36 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
|
||||
cdiaghg : 0.01s CPU 0.00s WALL ( 32 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 36 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 67 calls)
|
||||
fftw : 0.00s CPU 0.01s WALL ( 328 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.10s CPU 0.21s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 5 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='ev93'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,217 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 5
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft10.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = EV93 ( 1 4 25 0 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = EV93 ( 1 4 25 0 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.98293774 Ry
|
||||
Harris-Foulkes estimate = -15.97885407 Ry
|
||||
estimated scf accuracy < 0.09195236 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.15E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.98975286 Ry
|
||||
Harris-Foulkes estimate = -15.98645692 Ry
|
||||
estimated scf accuracy < 0.00687700 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.60E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.99048461 Ry
|
||||
Harris-Foulkes estimate = -15.99034843 Ry
|
||||
estimated scf accuracy < 0.00009627 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.20E-06, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-4.6877 2.5250 5.4923 5.4923
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-2.8453 0.0344 2.9935 4.1095
|
||||
|
||||
highest occupied level (ev): 5.4923
|
||||
|
||||
! total energy = -15.99053197 Ry
|
||||
Harris-Foulkes estimate = -15.99052991 Ry
|
||||
estimated scf accuracy < 0.00000067 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.74736702 Ry
|
||||
hartree contribution = 1.28406930 Ry
|
||||
xc contribution = -5.12220971 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
sum_band : 0.01s CPU 0.00s WALL ( 4 calls)
|
||||
v_of_rho : 0.00s CPU 0.01s WALL ( 5 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 18 calls)
|
||||
cegterg : 0.01s CPU 0.01s WALL ( 8 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.00s CPU 0.01s WALL ( 26 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 16 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
fft : 0.01s CPU 0.00s WALL ( 54 calls)
|
||||
fftw : 0.00s CPU 0.01s WALL ( 234 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.09s CPU 0.10s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 5 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='optbk88'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,233 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 5
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft11.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = OPTBK88 ( 1 4 23 1 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = OPTBK88 ( 1 4 23 1 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.53E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.81829598 Ry
|
||||
Harris-Foulkes estimate = -15.83700893 Ry
|
||||
estimated scf accuracy < 0.06836904 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.55E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.82129600 Ry
|
||||
Harris-Foulkes estimate = -15.82141363 Ry
|
||||
estimated scf accuracy < 0.00277118 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.46E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.82162601 Ry
|
||||
Harris-Foulkes estimate = -15.82164045 Ry
|
||||
estimated scf accuracy < 0.00006859 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.57E-07, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.82165572 Ry
|
||||
Harris-Foulkes estimate = -15.82165678 Ry
|
||||
estimated scf accuracy < 0.00000317 Ry
|
||||
|
||||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.96E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-4.8509 2.3937 5.5208 5.5208
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-2.9116 -0.0559 2.7141 4.0379
|
||||
|
||||
highest occupied level (ev): 5.5208
|
||||
|
||||
! total energy = -15.82165623 Ry
|
||||
Harris-Foulkes estimate = -15.82165625 Ry
|
||||
estimated scf accuracy < 0.00000005 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.81837856 Ry
|
||||
hartree contribution = 1.11205090 Ry
|
||||
xc contribution = -4.85232712 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.04s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.00s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.00s WALL ( 6 calls)
|
||||
v_of_rho : 0.02s CPU 0.01s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.00s CPU 0.01s WALL ( 12 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 36 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 36 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 67 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 328 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.11s CPU 0.11s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 5 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='revpbe'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,223 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 5
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft2.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = REVPBE ( 1 4 4 4 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = REVPBE ( 1 4 4 4 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.59E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.81842630 Ry
|
||||
Harris-Foulkes estimate = -15.83426752 Ry
|
||||
estimated scf accuracy < 0.06884488 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.61E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.82088117 Ry
|
||||
Harris-Foulkes estimate = -15.82081389 Ry
|
||||
estimated scf accuracy < 0.00308021 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.85E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.82116490 Ry
|
||||
Harris-Foulkes estimate = -15.82115083 Ry
|
||||
estimated scf accuracy < 0.00004609 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.76E-07, avg # of iterations = 3.5
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-4.8092 2.4324 5.5410 5.5410
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-2.8816 -0.0218 2.7678 4.0654
|
||||
|
||||
highest occupied level (ev): 5.5410
|
||||
|
||||
! total energy = -15.82119897 Ry
|
||||
Harris-Foulkes estimate = -15.82119803 Ry
|
||||
estimated scf accuracy < 0.00000026 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.80994027 Ry
|
||||
hartree contribution = 1.12908993 Ry
|
||||
xc contribution = -4.86047059 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU 0.01s WALL ( 5 calls)
|
||||
sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls)
|
||||
cegterg : 0.01s CPU 0.01s WALL ( 10 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 31 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 19 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 27 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 56 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 278 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.10s CPU 0.11s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 5 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='pw86pbe'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,233 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 5
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft3.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PW86PBE ( 1 4 21 4 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = PW86PBE ( 1 4 21 4 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.29E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.82240640 Ry
|
||||
Harris-Foulkes estimate = -15.84167543 Ry
|
||||
estimated scf accuracy < 0.07425972 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.28E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.82489023 Ry
|
||||
Harris-Foulkes estimate = -15.82519617 Ry
|
||||
estimated scf accuracy < 0.00310631 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.88E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.82524567 Ry
|
||||
Harris-Foulkes estimate = -15.82526647 Ry
|
||||
estimated scf accuracy < 0.00008379 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.05E-06, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.82527861 Ry
|
||||
Harris-Foulkes estimate = -15.82528269 Ry
|
||||
estimated scf accuracy < 0.00000857 Ry
|
||||
|
||||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.07E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-4.7708 2.4719 5.5774 5.5774
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-2.8513 0.0118 2.8214 4.1105
|
||||
|
||||
highest occupied level (ev): 5.5774
|
||||
|
||||
! total energy = -15.82527979 Ry
|
||||
Harris-Foulkes estimate = -15.82528002 Ry
|
||||
estimated scf accuracy < 0.00000055 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.80227635 Ry
|
||||
hartree contribution = 1.14342886 Ry
|
||||
xc contribution = -4.87122642 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.01s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.00s WALL ( 6 calls)
|
||||
v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.00s CPU 0.01s WALL ( 36 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 36 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 67 calls)
|
||||
fftw : 0.00s CPU 0.01s WALL ( 330 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.10s CPU 0.11s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 5 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='pbesol'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,233 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 5
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft4.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.90E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.77958408 Ry
|
||||
Harris-Foulkes estimate = -15.79995925 Ry
|
||||
estimated scf accuracy < 0.06337295 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.92E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.78224345 Ry
|
||||
Harris-Foulkes estimate = -15.78255883 Ry
|
||||
estimated scf accuracy < 0.00234452 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.93E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.78260515 Ry
|
||||
Harris-Foulkes estimate = -15.78261857 Ry
|
||||
estimated scf accuracy < 0.00005035 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.29E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.78262019 Ry
|
||||
Harris-Foulkes estimate = -15.78262092 Ry
|
||||
estimated scf accuracy < 0.00000298 Ry
|
||||
|
||||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.72E-08, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-4.8425 2.4060 5.5576 5.5576
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-2.8921 -0.0396 2.7091 4.0573
|
||||
|
||||
highest occupied level (ev): 5.5576
|
||||
|
||||
! total energy = -15.78262083 Ry
|
||||
Harris-Foulkes estimate = -15.78262085 Ry
|
||||
estimated scf accuracy < 0.00000005 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.83181317 Ry
|
||||
hartree contribution = 1.08829604 Ry
|
||||
xc contribution = -4.80297147 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.01s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.00s WALL ( 6 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
fft : 0.01s CPU 0.00s WALL ( 67 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 330 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.11s CPU 0.11s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 5 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='b86bpbe'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,223 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 5
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft5.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = B86BPBE ( 1 4 22 4 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = B86BPBE ( 1 4 22 4 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.71E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.82683067 Ry
|
||||
Harris-Foulkes estimate = -15.84342801 Ry
|
||||
estimated scf accuracy < 0.06977241 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.72E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.82952818 Ry
|
||||
Harris-Foulkes estimate = -15.82952836 Ry
|
||||
estimated scf accuracy < 0.00304771 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.81E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.82982125 Ry
|
||||
Harris-Foulkes estimate = -15.82982147 Ry
|
||||
estimated scf accuracy < 0.00005853 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.32E-07, avg # of iterations = 3.5
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-4.8360 2.4062 5.5183 5.5183
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-2.9054 -0.0469 2.7391 4.0442
|
||||
|
||||
highest occupied level (ev): 5.5183
|
||||
|
||||
! total energy = -15.82985475 Ry
|
||||
Harris-Foulkes estimate = -15.82985457 Ry
|
||||
estimated scf accuracy < 0.00000065 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.81041299 Ry
|
||||
hartree contribution = 1.12730688 Ry
|
||||
xc contribution = -4.86781604 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU 0.01s WALL ( 5 calls)
|
||||
sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls)
|
||||
cegterg : 0.01s CPU 0.01s WALL ( 10 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 31 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 19 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 27 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
fft : 0.01s CPU 0.00s WALL ( 56 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 274 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.10s CPU 0.11s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 5 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='hcth'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,227 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 5
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft6.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = HCTH ( 0 0 5 5 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = HCTH ( 0 0 5 5 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.84345133 Ry
|
||||
Harris-Foulkes estimate = -15.86656691 Ry
|
||||
estimated scf accuracy < 0.08256247 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.03E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.84760269 Ry
|
||||
Harris-Foulkes estimate = -15.84777538 Ry
|
||||
estimated scf accuracy < 0.00332093 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.15E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.84795723 Ry
|
||||
Harris-Foulkes estimate = -15.84796506 Ry
|
||||
estimated scf accuracy < 0.00009042 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.13E-06, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.84799529 Ry
|
||||
Harris-Foulkes estimate = -15.84799689 Ry
|
||||
estimated scf accuracy < 0.00000410 Ry
|
||||
|
||||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.12E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-4.8224 2.4146 5.4927 5.4927
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-2.9188 -0.0515 2.7874 4.0424
|
||||
|
||||
highest occupied level (ev): 5.4927
|
||||
|
||||
! total energy = -15.84799597 Ry
|
||||
Harris-Foulkes estimate = -15.84799594 Ry
|
||||
estimated scf accuracy < 0.00000004 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.78807117 Ry
|
||||
hartree contribution = 1.17208857 Ry
|
||||
xc contribution = -4.90839714 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls)
|
||||
cegterg : 0.01s CPU 0.01s WALL ( 10 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 32 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
fft : 0.01s CPU 0.00s WALL ( 65 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 284 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.10s CPU 0.11s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 6 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='olyp'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,243 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 6
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft7.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = OLYP ( 0 3 6 3 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = OLYP ( 0 3 6 3 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.83E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.73012523 Ry
|
||||
Harris-Foulkes estimate = -15.74358300 Ry
|
||||
estimated scf accuracy < 0.07070975 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.84E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.73260056 Ry
|
||||
Harris-Foulkes estimate = -15.73203281 Ry
|
||||
estimated scf accuracy < 0.00356086 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.45E-05, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.73294401 Ry
|
||||
Harris-Foulkes estimate = -15.73285362 Ry
|
||||
estimated scf accuracy < 0.00004004 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.00E-07, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.73300177 Ry
|
||||
Harris-Foulkes estimate = -15.73299894 Ry
|
||||
estimated scf accuracy < 0.00000579 Ry
|
||||
|
||||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.24E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.73300384 Ry
|
||||
Harris-Foulkes estimate = -15.73300382 Ry
|
||||
estimated scf accuracy < 0.00000156 Ry
|
||||
|
||||
iteration # 6 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.95E-08, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-4.6755 2.5590 5.6406 5.6406
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-2.7671 0.0979 2.9201 4.1746
|
||||
|
||||
highest occupied level (ev): 5.6406
|
||||
|
||||
! total energy = -15.73300405 Ry
|
||||
Harris-Foulkes estimate = -15.73300397 Ry
|
||||
estimated scf accuracy < 0.00000005 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.79695616 Ry
|
||||
hartree contribution = 1.15566488 Ry
|
||||
xc contribution = -4.78586652 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 6 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 7 calls)
|
||||
sum_band : 0.00s CPU 0.01s WALL ( 7 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 14 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 39 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 23 calls)
|
||||
cdiaghg : 0.01s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 39 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 39 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 78 calls)
|
||||
fftw : 0.00s CPU 0.01s WALL ( 372 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.10s CPU 0.11s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 6 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='sogga'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,233 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 6
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft8.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = SOGGA ( 1 4 17 4 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SOGGA ( 1 4 17 4 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.18E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.65354218 Ry
|
||||
Harris-Foulkes estimate = -15.68728331 Ry
|
||||
estimated scf accuracy < 0.05761280 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.20E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.65312707 Ry
|
||||
Harris-Foulkes estimate = -15.65683580 Ry
|
||||
estimated scf accuracy < 0.00194900 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.44E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.65368191 Ry
|
||||
Harris-Foulkes estimate = -15.65354466 Ry
|
||||
estimated scf accuracy < 0.00004795 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.99E-07, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.65355016 Ry
|
||||
Harris-Foulkes estimate = -15.65369721 Ry
|
||||
estimated scf accuracy < 0.00000157 Ry
|
||||
|
||||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.96E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-5.0653 2.1852 5.3605 5.3605
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-3.1057 -0.2560 2.4698 3.8347
|
||||
|
||||
highest occupied level (ev): 5.3605
|
||||
|
||||
! total energy = -15.65355445 Ry
|
||||
Harris-Foulkes estimate = -15.65355048 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.84921857 Ry
|
||||
hartree contribution = 1.06013074 Ry
|
||||
xc contribution = -4.66314518 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.02s CPU 0.01s WALL ( 12 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
fft : 0.02s CPU 0.00s WALL ( 67 calls)
|
||||
fftw : 0.00s CPU 0.01s WALL ( 330 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.11s CPU 0.11s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 6 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
input_dft='wc'
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,233 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43: 6
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dft9.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = WC ( 1 4 11 4 0 0)
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 163 163 55 1459 1459 283
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 12.0000 Ry
|
||||
charge density cutoff = 48.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = WC ( 1 4 11 4 0 0)
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
(note: 24 additional sym.ops. were found but ignored
|
||||
their fractional translations are incommensurate with FFT grid)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
||||
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
|
||||
NL pseudopotentials 0.02 Mb ( 186, 8)
|
||||
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
||||
Each G-vector array 0.01 Mb ( 1459)
|
||||
G-vector shells 0.00 Mb ( 43)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.08E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
total energy = -15.79290409 Ry
|
||||
Harris-Foulkes estimate = -15.81295067 Ry
|
||||
estimated scf accuracy < 0.06484496 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.11E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.79580390 Ry
|
||||
Harris-Foulkes estimate = -15.79604988 Ry
|
||||
estimated scf accuracy < 0.00245777 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.07E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.79616024 Ry
|
||||
Harris-Foulkes estimate = -15.79617715 Ry
|
||||
estimated scf accuracy < 0.00006023 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.53E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -15.79617657 Ry
|
||||
Harris-Foulkes estimate = -15.79617787 Ry
|
||||
estimated scf accuracy < 0.00000407 Ry
|
||||
|
||||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.08E-08, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
||||
|
||||
-4.8616 2.3862 5.5320 5.5320
|
||||
|
||||
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
||||
|
||||
-2.9121 -0.0595 2.6910 4.0374
|
||||
|
||||
highest occupied level (ev): 5.5320
|
||||
|
||||
! total energy = -15.79617731 Ry
|
||||
Harris-Foulkes estimate = -15.79617733 Ry
|
||||
estimated scf accuracy < 0.00000005 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.82918327 Ry
|
||||
hartree contribution = 1.09303265 Ry
|
||||
xc contribution = -4.81863466 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
v_of_rho : 0.01s CPU 0.02s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
cdiaghg : 0.01s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 67 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 332 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
|
||||
PWSCF : 0.11s CPU 0.11s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43: 6 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,39 +0,0 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
tefield=.true.,
|
||||
dipfield=.true.,
|
||||
/
|
||||
&system
|
||||
nat=5, ntyp=3,
|
||||
ibrav=0, celldm(1)=4.70366666,
|
||||
ecutwfc = 30.0
|
||||
occupations='smearing', smearing='m-v', degauss=0.03
|
||||
edir=3,
|
||||
emaxpos=0.55,
|
||||
eopreg=0.06,
|
||||
eamp=0
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.3
|
||||
conv_thr = 1.0d-6
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
C 1.0 C.pz-rrkjus.UPF
|
||||
O 1.0 O.pz-rrkjus.UPF
|
||||
Ni 1.0 Ni.pz-nd-rrkjus.UPF
|
||||
|
||||
CELL_PARAMETERS alat
|
||||
1.00000000 0.00000000 0.00000000
|
||||
0.00000000 1.41421356 0.00000000
|
||||
0.00000000 0.00000000 9.10000001
|
||||
|
||||
ATOMIC_POSITIONS (alat)
|
||||
|
||||
C -0.00364039 0.02119538 1.54673745
|
||||
O -0.00634860 0.04192428 2.02021975
|
||||
Ni 0.48527378 0.00197332 0.97713547
|
||||
Ni -0.00049546 0.70236680 0.45417840
|
||||
Ni 0.50000000 0.00000000 0.00000000
|
||||
|
||||
K_POINTS {gamma}
|
||||
|
|
@ -1,607 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11887M) starts on 2Dec2015 at 11:33:38
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/dipole.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Presently no symmetry can be used with electric field
|
||||
|
||||
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||||
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 303 303 75 29755 29755 3661
|
||||
Tot 152 152 38
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 0
|
||||
lattice parameter (alat) = 4.7037 a.u.
|
||||
unit-cell volume = 1339.2634 (a.u.)^3
|
||||
number of atoms/cell = 5
|
||||
number of atomic types = 3
|
||||
number of electrons = 40.00
|
||||
number of Kohn-Sham states= 24
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 120.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 4.703667 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.414214 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 9.100000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 0.707107 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 0.109890 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for C read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/C.pz-rrkjus.UPF
|
||||
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
|
||||
Pseudo is Ultrasoft, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1425 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
PseudoPot. # 2 for O read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/O.pz-rrkjus.UPF
|
||||
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
PseudoPot. # 3 for Ni read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Ni.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
C 4.00 1.00000 C ( 1.00)
|
||||
O 6.00 1.00000 O ( 1.00)
|
||||
Ni 10.00 1.00000 Ni( 1.00)
|
||||
|
||||
No symmetry found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 C tau( 1) = ( -0.0036404 0.0211954 1.5467374 )
|
||||
2 O tau( 2) = ( -0.0063486 0.0419243 2.0202197 )
|
||||
3 Ni tau( 3) = ( 0.4852738 0.0019733 0.9771355 )
|
||||
4 Ni tau( 4) = ( -0.0004955 0.7023668 0.4541784 )
|
||||
5 Ni tau( 5) = ( 0.5000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0300
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
Dense grid: 14878 G-vectors FFT dimensions: ( 18, 24, 150)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.67 Mb ( 1831, 24)
|
||||
NL pseudopotentials 1.96 Mb ( 1831, 70)
|
||||
Each V/rho on FFT grid 0.99 Mb ( 64800)
|
||||
Each G-vector array 0.11 Mb ( 14878)
|
||||
G-vector shells 0.03 Mb ( 4364)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 1.34 Mb ( 1831, 96)
|
||||
Each subspace H/S matrix 0.07 Mb ( 96, 96)
|
||||
Each <psi_i|beta_j> matrix 0.01 Mb ( 70, 24)
|
||||
Arrays for rho mixing 7.91 Mb ( 64800, 8)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000145 0.000000
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
Check: negative starting charge= -0.212815
|
||||
|
||||
starting charge 39.99895, renormalised to 40.00000
|
||||
|
||||
negative rho (up, down): 2.128E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0015 Ry au, -0.0037 Debye
|
||||
Dipole field 0.0000 Ry au
|
||||
|
||||
Potential amp. 0.0011 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
Starting wfc are 26 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.9 secs
|
||||
|
||||
per-process dynamical memory: 32.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 1.977E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -1.7289 Ry au, -4.3944 Debye
|
||||
Dipole field -0.0162 Ry au
|
||||
|
||||
Potential amp. 1.3054 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 2.3 secs
|
||||
|
||||
total energy = -299.25862285 Ry
|
||||
Harris-Foulkes estimate = -300.99008409 Ry
|
||||
estimated scf accuracy < 3.73479315 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.34E-03, avg # of iterations = 7.0
|
||||
|
||||
negative rho (up, down): 1.693E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.8022 Ry au, 2.0390 Debye
|
||||
Dipole field 0.0075 Ry au
|
||||
|
||||
Potential amp. -0.6057 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 2.8 secs
|
||||
|
||||
total energy = -295.45492746 Ry
|
||||
Harris-Foulkes estimate = -305.85915721 Ry
|
||||
estimated scf accuracy < 178.10420579 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.34E-03, avg # of iterations = 6.0
|
||||
|
||||
negative rho (up, down): 1.779E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.5722 Ry au, 1.4544 Debye
|
||||
Dipole field 0.0054 Ry au
|
||||
|
||||
Potential amp. -0.4321 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 3.2 secs
|
||||
|
||||
total energy = -300.45852394 Ry
|
||||
Harris-Foulkes estimate = -300.89952102 Ry
|
||||
estimated scf accuracy < 1.77341490 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.43E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.842E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.4646 Ry au, 1.1808 Debye
|
||||
Dipole field 0.0044 Ry au
|
||||
|
||||
Potential amp. -0.3508 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 3.6 secs
|
||||
|
||||
total energy = -300.51620029 Ry
|
||||
Harris-Foulkes estimate = -300.81079447 Ry
|
||||
estimated scf accuracy < 3.12799140 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.43E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 1.834E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.4508 Ry au, 1.1458 Debye
|
||||
Dipole field 0.0042 Ry au
|
||||
|
||||
Potential amp. -0.3404 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 4.0 secs
|
||||
|
||||
total energy = -300.62307027 Ry
|
||||
Harris-Foulkes estimate = -300.76129296 Ry
|
||||
estimated scf accuracy < 2.99869507 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.43E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 1.891E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.3550 Ry au, 0.9023 Debye
|
||||
Dipole field 0.0033 Ry au
|
||||
|
||||
Potential amp. -0.2680 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 4.3 secs
|
||||
|
||||
total energy = -300.63775469 Ry
|
||||
Harris-Foulkes estimate = -300.68855274 Ry
|
||||
estimated scf accuracy < 0.48288478 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.21E-03, avg # of iterations = 7.0
|
||||
|
||||
negative rho (up, down): 1.921E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.3141 Ry au, 0.7984 Debye
|
||||
Dipole field 0.0029 Ry au
|
||||
|
||||
Potential amp. -0.2372 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 4.7 secs
|
||||
|
||||
total energy = -300.64363737 Ry
|
||||
Harris-Foulkes estimate = -300.65986195 Ry
|
||||
estimated scf accuracy < 0.32887821 Ry
|
||||
|
||||
iteration # 8 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.22E-04, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 1.966E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.2424 Ry au, 0.6162 Debye
|
||||
Dipole field 0.0023 Ry au
|
||||
|
||||
Potential amp. -0.1830 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 5.1 secs
|
||||
|
||||
total energy = -300.64465410 Ry
|
||||
Harris-Foulkes estimate = -300.65366739 Ry
|
||||
estimated scf accuracy < 0.15937802 Ry
|
||||
|
||||
iteration # 9 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.98E-04, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 2.012E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.1538 Ry au, 0.3910 Debye
|
||||
Dipole field 0.0014 Ry au
|
||||
|
||||
Potential amp. -0.1162 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 5.4 secs
|
||||
|
||||
total energy = -300.64329560 Ry
|
||||
Harris-Foulkes estimate = -300.64795254 Ry
|
||||
estimated scf accuracy < 0.03775137 Ry
|
||||
|
||||
iteration # 10 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.44E-05, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 2.033E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.1209 Ry au, 0.3073 Debye
|
||||
Dipole field 0.0011 Ry au
|
||||
|
||||
Potential amp. -0.0913 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 5.8 secs
|
||||
|
||||
total energy = -300.64320186 Ry
|
||||
Harris-Foulkes estimate = -300.64486838 Ry
|
||||
estimated scf accuracy < 0.01617874 Ry
|
||||
|
||||
iteration # 11 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.04E-05, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 2.109E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0394 Ry au, -0.1001 Debye
|
||||
Dipole field -0.0004 Ry au
|
||||
|
||||
Potential amp. 0.0297 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 6.2 secs
|
||||
|
||||
total energy = -300.64135735 Ry
|
||||
Harris-Foulkes estimate = -300.64426724 Ry
|
||||
estimated scf accuracy < 0.01957076 Ry
|
||||
|
||||
iteration # 12 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.04E-05, avg # of iterations = 8.0
|
||||
|
||||
negative rho (up, down): 2.108E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0295 Ry au, -0.0750 Debye
|
||||
Dipole field -0.0003 Ry au
|
||||
|
||||
Potential amp. 0.0223 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 6.6 secs
|
||||
|
||||
total energy = -300.64229058 Ry
|
||||
Harris-Foulkes estimate = -300.64243049 Ry
|
||||
estimated scf accuracy < 0.00482629 Ry
|
||||
|
||||
iteration # 13 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.21E-05, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 2.126E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0646 Ry au, -0.1642 Debye
|
||||
Dipole field -0.0006 Ry au
|
||||
|
||||
Potential amp. 0.0488 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 7.0 secs
|
||||
|
||||
total energy = -300.64212292 Ry
|
||||
Harris-Foulkes estimate = -300.64234801 Ry
|
||||
estimated scf accuracy < 0.00780334 Ry
|
||||
|
||||
iteration # 14 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.21E-05, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 2.128E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0717 Ry au, -0.1822 Debye
|
||||
Dipole field -0.0007 Ry au
|
||||
|
||||
Potential amp. 0.0541 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 7.4 secs
|
||||
|
||||
total energy = -300.64220198 Ry
|
||||
Harris-Foulkes estimate = -300.64221326 Ry
|
||||
estimated scf accuracy < 0.00009295 Ry
|
||||
|
||||
iteration # 15 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.32E-07, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 2.129E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0719 Ry au, -0.1827 Debye
|
||||
Dipole field -0.0007 Ry au
|
||||
|
||||
Potential amp. 0.0543 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 7.7 secs
|
||||
|
||||
total energy = -300.64220766 Ry
|
||||
Harris-Foulkes estimate = -300.64221222 Ry
|
||||
estimated scf accuracy < 0.00005671 Ry
|
||||
|
||||
iteration # 16 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.42E-07, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 2.130E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0734 Ry au, -0.1865 Debye
|
||||
Dipole field -0.0007 Ry au
|
||||
|
||||
Potential amp. 0.0554 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 8.1 secs
|
||||
|
||||
total energy = -300.64220887 Ry
|
||||
Harris-Foulkes estimate = -300.64220858 Ry
|
||||
estimated scf accuracy < 0.00001126 Ry
|
||||
|
||||
iteration # 17 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.81E-08, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 2.129E-01 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0728 Ry au, -0.1851 Debye
|
||||
Dipole field -0.0007 Ry au
|
||||
|
||||
Potential amp. 0.0550 Ry
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 8.5 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1831 PWs) bands (ev):
|
||||
|
||||
-24.9034 -12.5086 -9.4026 -8.1080 -8.0491 -5.9132 -5.5687 -5.1286
|
||||
-4.7134 -4.5137 -4.0974 -3.9103 -3.6301 -3.4118 -3.3229 -2.8828
|
||||
-2.7637 -2.6940 -2.6224 -2.3161 -2.0378 -1.4666 0.1276 1.5532
|
||||
|
||||
the Fermi energy is -2.2147 ev
|
||||
|
||||
! total energy = -300.64220926 Ry
|
||||
Harris-Foulkes estimate = -300.64221034 Ry
|
||||
estimated scf accuracy < 0.00000048 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -2536.10250520 Ry
|
||||
hartree contribution = 1295.01806432 Ry
|
||||
xc contribution = -98.69297496 Ry
|
||||
ewald contribution = 1039.11537436 Ry
|
||||
electric field correction = 0.00004974 Ry
|
||||
smearing contrib. (-TS) = 0.01978249 Ry
|
||||
|
||||
convergence has been achieved in 17 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 1.81s CPU 1.84s WALL ( 1 calls)
|
||||
electrons : 5.88s CPU 6.55s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
potinit : 0.36s CPU 0.36s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.84s CPU 1.85s WALL ( 17 calls)
|
||||
sum_band : 2.13s CPU 2.50s WALL ( 17 calls)
|
||||
v_of_rho : 0.31s CPU 0.30s WALL ( 18 calls)
|
||||
newd : 1.36s CPU 1.67s WALL ( 18 calls)
|
||||
mix_rho : 0.31s CPU 0.30s WALL ( 17 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.06s CPU 0.07s WALL ( 35 calls)
|
||||
regterg : 1.65s CPU 1.65s WALL ( 17 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 17 calls)
|
||||
addusdens : 1.78s CPU 2.13s WALL ( 17 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.22s CPU 1.24s WALL ( 71 calls)
|
||||
s_psi : 0.09s CPU 0.06s WALL ( 71 calls)
|
||||
g_psi : 0.06s CPU 0.04s WALL ( 53 calls)
|
||||
rdiaghg : 0.09s CPU 0.08s WALL ( 70 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.05s CPU 0.06s WALL ( 71 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.12s CPU 0.11s WALL ( 88 calls)
|
||||
fft : 0.16s CPU 0.15s WALL ( 107 calls)
|
||||
fftw : 1.16s CPU 1.15s WALL ( 1210 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
|
||||
PWSCF : 7.80s CPU 8.58s WALL
|
||||
|
||||
|
||||
This run was terminated on: 11:33:47 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,97 +0,0 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
gdir=3,
|
||||
nppstr=7,
|
||||
lelfield=.false.,
|
||||
nberrycyc=1
|
||||
/
|
||||
&system
|
||||
ibrav= 1,
|
||||
celldm(1)=10.18,
|
||||
nat= 8,
|
||||
ntyp= 1,
|
||||
ecutwfc = 20.0,
|
||||
nosym=.true.
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0d-8,
|
||||
mixing_beta = 0.5,
|
||||
startingwfc='random',
|
||||
efield=0.
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pbe-rrkj.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si -0.123 -0.123 -0.123
|
||||
Si 0.377 0.377 -0.123
|
||||
Si 0.377 -0.123 0.377
|
||||
Si -0.123 0.377 0.377
|
||||
Si 0.123 0.123 0.123
|
||||
Si 0.623 0.623 0.123
|
||||
Si 0.623 0.123 0.623
|
||||
Si 0.123 0.623 0.623
|
||||
K_POINTS
|
||||
63
|
||||
0. 0. 0. 1
|
||||
0. 0. 0.142857143 1
|
||||
0. 0. 0.285714286 1
|
||||
0. 0. 0.428571429 1
|
||||
0. 0. 0.571428571 1
|
||||
0. 0. 0.714285714 1
|
||||
0. 0. 0.857142857 1
|
||||
0. 0.333333333 0. 1
|
||||
0. 0.333333333 0.142857143 1
|
||||
0. 0.333333333 0.285714286 1
|
||||
0. 0.333333333 0.428571429 1
|
||||
0. 0.333333333 0.571428571 1
|
||||
0. 0.333333333 0.714285714 1
|
||||
0. 0.333333333 0.857142857 1
|
||||
0. 0.666666667 0. 1
|
||||
0. 0.666666667 0.142857143 1
|
||||
0. 0.666666667 0.285714286 1
|
||||
0. 0.666666667 0.428571429 1
|
||||
0. 0.666666667 0.571428571 1
|
||||
0. 0.666666667 0.714285714 1
|
||||
0. 0.666666667 0.857142857 1
|
||||
0.333333333 0. 0. 1
|
||||
0.333333333 0. 0.142857143 1
|
||||
0.333333333 0. 0.285714286 1
|
||||
0.333333333 0. 0.428571429 1
|
||||
0.333333333 0. 0.571428571 1
|
||||
0.333333333 0. 0.714285714 1
|
||||
0.333333333 0. 0.857142857 1
|
||||
0.333333333 0.333333333 0. 1
|
||||
0.333333333 0.333333333 0.142857143 1
|
||||
0.333333333 0.333333333 0.285714286 1
|
||||
0.333333333 0.333333333 0.428571429 1
|
||||
0.333333333 0.333333333 0.571428571 1
|
||||
0.333333333 0.333333333 0.714285714 1
|
||||
0.333333333 0.333333333 0.857142857 1
|
||||
0.333333333 0.666666667 0. 1
|
||||
0.333333333 0.666666667 0.142857143 1
|
||||
0.333333333 0.666666667 0.285714286 1
|
||||
0.333333333 0.666666667 0.428571429 1
|
||||
0.333333333 0.666666667 0.571428571 1
|
||||
0.333333333 0.666666667 0.714285714 1
|
||||
0.333333333 0.666666667 0.857142857 1
|
||||
0.666666667 0. 0. 1
|
||||
0.666666667 0. 0.142857143 1
|
||||
0.666666667 0. 0.285714286 1
|
||||
0.666666667 0. 0.428571429 1
|
||||
0.666666667 0. 0.571428571 1
|
||||
0.666666667 0. 0.714285714 1
|
||||
0.666666667 0. 0.857142857 1
|
||||
0.666666667 0.333333333 0. 1
|
||||
0.666666667 0.333333333 0.142857143 1
|
||||
0.666666667 0.333333333 0.285714286 1
|
||||
0.666666667 0.333333333 0.428571429 1
|
||||
0.666666667 0.333333333 0.571428571 1
|
||||
0.666666667 0.333333333 0.714285714 1
|
||||
0.666666667 0.333333333 0.857142857 1
|
||||
0.666666667 0.666666667 0. 1
|
||||
0.666666667 0.666666667 0.142857143 1
|
||||
0.666666667 0.666666667 0.285714286 1
|
||||
0.666666667 0.666666667 0.428571429 1
|
||||
0.666666667 0.666666667 0.571428571 1
|
||||
0.666666667 0.666666667 0.714285714 1
|
||||
0.666666667 0.666666667 0.857142857 1
|
||||
|
|
@ -1,633 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43:15
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/electric0.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
|
||||
This is a supercell, fractional translations are disabled
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 665 665 225 12893 12893 2553
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 10.1800 a.u.
|
||||
unit-cell volume = 1054.9778 (a.u.)^3
|
||||
number of atoms/cell = 8
|
||||
number of atomic types = 1
|
||||
number of electrons = 32.00
|
||||
number of Kohn-Sham states= 16
|
||||
kinetic-energy cutoff = 20.0000 Ry
|
||||
charge density cutoff = 80.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.5000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
|
||||
|
||||
celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pbe-rrkj.UPF
|
||||
MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 883 points, 3 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
No symmetry found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
|
||||
2 Si tau( 2) = ( 0.3770000 0.3770000 -0.1230000 )
|
||||
3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 )
|
||||
4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 )
|
||||
5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 )
|
||||
6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 )
|
||||
7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
|
||||
8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
|
||||
|
||||
number of k points= 63
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460
|
||||
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460
|
||||
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460
|
||||
k( 5) = ( 0.0000000 0.0000000 0.5714286), wk = 0.0317460
|
||||
k( 6) = ( 0.0000000 0.0000000 0.7142857), wk = 0.0317460
|
||||
k( 7) = ( 0.0000000 0.0000000 0.8571429), wk = 0.0317460
|
||||
k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460
|
||||
k( 9) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460
|
||||
k( 10) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460
|
||||
k( 11) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460
|
||||
k( 12) = ( 0.0000000 0.3333333 0.5714286), wk = 0.0317460
|
||||
k( 13) = ( 0.0000000 0.3333333 0.7142857), wk = 0.0317460
|
||||
k( 14) = ( 0.0000000 0.3333333 0.8571429), wk = 0.0317460
|
||||
k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0317460
|
||||
k( 16) = ( 0.0000000 0.6666667 0.1428571), wk = 0.0317460
|
||||
k( 17) = ( 0.0000000 0.6666667 0.2857143), wk = 0.0317460
|
||||
k( 18) = ( 0.0000000 0.6666667 0.4285714), wk = 0.0317460
|
||||
k( 19) = ( 0.0000000 0.6666667 0.5714286), wk = 0.0317460
|
||||
k( 20) = ( 0.0000000 0.6666667 0.7142857), wk = 0.0317460
|
||||
k( 21) = ( 0.0000000 0.6666667 0.8571429), wk = 0.0317460
|
||||
k( 22) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 23) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0317460
|
||||
k( 24) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0317460
|
||||
k( 25) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0317460
|
||||
k( 26) = ( 0.3333333 0.0000000 0.5714286), wk = 0.0317460
|
||||
k( 27) = ( 0.3333333 0.0000000 0.7142857), wk = 0.0317460
|
||||
k( 28) = ( 0.3333333 0.0000000 0.8571429), wk = 0.0317460
|
||||
k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460
|
||||
k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460
|
||||
k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460
|
||||
k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460
|
||||
k( 33) = ( 0.3333333 0.3333333 0.5714286), wk = 0.0317460
|
||||
k( 34) = ( 0.3333333 0.3333333 0.7142857), wk = 0.0317460
|
||||
k( 35) = ( 0.3333333 0.3333333 0.8571429), wk = 0.0317460
|
||||
k( 36) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0317460
|
||||
k( 37) = ( 0.3333333 0.6666667 0.1428571), wk = 0.0317460
|
||||
k( 38) = ( 0.3333333 0.6666667 0.2857143), wk = 0.0317460
|
||||
k( 39) = ( 0.3333333 0.6666667 0.4285714), wk = 0.0317460
|
||||
k( 40) = ( 0.3333333 0.6666667 0.5714286), wk = 0.0317460
|
||||
k( 41) = ( 0.3333333 0.6666667 0.7142857), wk = 0.0317460
|
||||
k( 42) = ( 0.3333333 0.6666667 0.8571429), wk = 0.0317460
|
||||
k( 43) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 44) = ( 0.6666667 0.0000000 0.1428571), wk = 0.0317460
|
||||
k( 45) = ( 0.6666667 0.0000000 0.2857143), wk = 0.0317460
|
||||
k( 46) = ( 0.6666667 0.0000000 0.4285714), wk = 0.0317460
|
||||
k( 47) = ( 0.6666667 0.0000000 0.5714286), wk = 0.0317460
|
||||
k( 48) = ( 0.6666667 0.0000000 0.7142857), wk = 0.0317460
|
||||
k( 49) = ( 0.6666667 0.0000000 0.8571429), wk = 0.0317460
|
||||
k( 50) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0317460
|
||||
k( 51) = ( 0.6666667 0.3333333 0.1428571), wk = 0.0317460
|
||||
k( 52) = ( 0.6666667 0.3333333 0.2857143), wk = 0.0317460
|
||||
k( 53) = ( 0.6666667 0.3333333 0.4285714), wk = 0.0317460
|
||||
k( 54) = ( 0.6666667 0.3333333 0.5714286), wk = 0.0317460
|
||||
k( 55) = ( 0.6666667 0.3333333 0.7142857), wk = 0.0317460
|
||||
k( 56) = ( 0.6666667 0.3333333 0.8571429), wk = 0.0317460
|
||||
k( 57) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0317460
|
||||
k( 58) = ( 0.6666667 0.6666667 0.1428571), wk = 0.0317460
|
||||
k( 59) = ( 0.6666667 0.6666667 0.2857143), wk = 0.0317460
|
||||
k( 60) = ( 0.6666667 0.6666667 0.4285714), wk = 0.0317460
|
||||
k( 61) = ( 0.6666667 0.6666667 0.5714286), wk = 0.0317460
|
||||
k( 62) = ( 0.6666667 0.6666667 0.7142857), wk = 0.0317460
|
||||
k( 63) = ( 0.6666667 0.6666667 0.8571429), wk = 0.0317460
|
||||
|
||||
Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.39 Mb ( 1602, 16)
|
||||
NL pseudopotentials 0.98 Mb ( 1602, 40)
|
||||
Each V/rho on FFT grid 0.41 Mb ( 27000)
|
||||
Each G-vector array 0.10 Mb ( 12893)
|
||||
G-vector shells 0.00 Mb ( 178)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 1.56 Mb ( 1602, 64)
|
||||
Each subspace H/S matrix 0.06 Mb ( 64, 64)
|
||||
Each <psi_i|beta_j> matrix 0.01 Mb ( 40, 16)
|
||||
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 31.99557, renormalised to 32.00000
|
||||
Starting wfc are random
|
||||
|
||||
total cpu time spent up to now is 1.1 secs
|
||||
|
||||
per-process dynamical memory: 32.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 7.6
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.64E-04, avg # of iterations = 1.6
|
||||
|
||||
total cpu time spent up to now is 12.6 secs
|
||||
|
||||
total energy = -62.94681397 Ry
|
||||
Harris-Foulkes estimate = -62.99688781 Ry
|
||||
estimated scf accuracy < 0.24611989 Ry
|
||||
|
||||
iteration # 2 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.69E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 15.1 secs
|
||||
|
||||
total energy = -62.94551395 Ry
|
||||
Harris-Foulkes estimate = -62.95297288 Ry
|
||||
estimated scf accuracy < 0.04560140 Ry
|
||||
|
||||
iteration # 3 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.43E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 18.0 secs
|
||||
|
||||
total energy = -62.94963409 Ry
|
||||
Harris-Foulkes estimate = -62.94982715 Ry
|
||||
estimated scf accuracy < 0.00085261 Ry
|
||||
|
||||
iteration # 4 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.66E-06, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 22.9 secs
|
||||
|
||||
total energy = -62.95043192 Ry
|
||||
Harris-Foulkes estimate = -62.95047428 Ry
|
||||
estimated scf accuracy < 0.00010665 Ry
|
||||
|
||||
iteration # 5 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.33E-07, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 26.2 secs
|
||||
|
||||
total energy = -62.95044691 Ry
|
||||
Harris-Foulkes estimate = -62.95044676 Ry
|
||||
estimated scf accuracy < 0.00000158 Ry
|
||||
|
||||
iteration # 6 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.94E-09, avg # of iterations = 3.6
|
||||
|
||||
total cpu time spent up to now is 30.9 secs
|
||||
|
||||
total energy = -62.95044806 Ry
|
||||
Harris-Foulkes estimate = -62.95044799 Ry
|
||||
estimated scf accuracy < 0.00000012 Ry
|
||||
|
||||
iteration # 7 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.82E-10, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 34.0 secs
|
||||
|
||||
total energy = -62.95044808 Ry
|
||||
Harris-Foulkes estimate = -62.95044808 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
iteration # 8 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.48E-11, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 36.7 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
|
||||
|
||||
-5.5829 -1.4242 -1.4242 -1.4240 -1.2842 -1.2840 -1.2840 3.5438
|
||||
3.5438 3.5440 3.6152 3.6152 3.6152 6.2762 6.5936 6.5936
|
||||
|
||||
k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
|
||||
|
||||
-5.4919 -2.4255 -1.3944 -1.3944 -1.2523 -1.2523 -0.1755 3.2964
|
||||
3.2964 3.3715 3.3715 3.6255 3.6978 5.8817 6.1639 6.2319
|
||||
|
||||
k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
|
||||
|
||||
-5.2196 -3.3613 -1.3236 -1.3235 -1.1762 -1.1762 1.0751 2.8449
|
||||
2.8449 2.9265 2.9265 3.8682 3.9438 4.8826 5.4540 5.5538
|
||||
|
||||
k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7695 -4.1472 -1.2621 -1.2621 -1.1097 -1.1097 2.3645 2.5395
|
||||
2.5395 2.6261 2.6261 3.6528 4.2649 4.3465 4.8033 4.8939
|
||||
|
||||
k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7695 -4.1472 -1.2621 -1.2621 -1.1097 -1.1097 2.3645 2.5395
|
||||
2.5395 2.6261 2.6261 3.6528 4.2649 4.3465 4.8033 4.8939
|
||||
|
||||
k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
|
||||
|
||||
-5.2196 -3.3613 -1.3236 -1.3235 -1.1762 -1.1762 1.0751 2.8449
|
||||
2.8449 2.9265 2.9265 3.8682 3.9438 4.8826 5.4540 5.5538
|
||||
|
||||
k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
|
||||
|
||||
-5.4919 -2.4255 -1.3944 -1.3944 -1.2523 -1.2523 -0.1755 3.2964
|
||||
3.2964 3.3715 3.3715 3.6255 3.6978 5.8817 6.1639 6.2319
|
||||
|
||||
k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156
|
||||
2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248
|
||||
|
||||
k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671
|
||||
2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7806
|
||||
|
||||
k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7345 -3.3588 -3.0022 -2.0370 -0.5111 0.6343 1.0676 1.9513
|
||||
2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557
|
||||
|
||||
k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734
|
||||
2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612
|
||||
|
||||
k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841
|
||||
2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143
|
||||
|
||||
k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857
|
||||
2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901
|
||||
|
||||
k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252
|
||||
2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306
|
||||
|
||||
k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156
|
||||
2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248
|
||||
|
||||
k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252
|
||||
2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306
|
||||
|
||||
k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857
|
||||
2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901
|
||||
|
||||
k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841
|
||||
2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143
|
||||
|
||||
k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734
|
||||
2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612
|
||||
|
||||
k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7345 -3.3588 -3.0022 -2.0370 -0.5111 0.6343 1.0676 1.9513
|
||||
2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557
|
||||
|
||||
k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671
|
||||
2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7806
|
||||
|
||||
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156
|
||||
2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248
|
||||
|
||||
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671
|
||||
2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7806
|
||||
|
||||
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7345 -3.3588 -3.0022 -2.0371 -0.5111 0.6343 1.0676 1.9513
|
||||
2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557
|
||||
|
||||
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734
|
||||
2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612
|
||||
|
||||
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841
|
||||
2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143
|
||||
|
||||
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857
|
||||
2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901
|
||||
|
||||
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252
|
||||
2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306
|
||||
|
||||
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6083 -3.2585 -3.2585 -2.2015 -0.3644 0.9168 0.9168 1.9569
|
||||
2.7084 2.8313 2.8313 4.0395 4.0934 4.0934 4.3809 6.0007
|
||||
|
||||
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5202 -3.2121 -3.2121 -2.4135 -0.3129 0.6024 0.6024 2.1010
|
||||
2.3096 3.0596 3.0596 4.2859 4.2859 4.4535 4.6760 5.8905
|
||||
|
||||
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2702 -3.0944 -3.0944 -2.8713 -0.1998 0.0452 0.0452 1.2654
|
||||
3.2207 3.4649 3.4649 4.6449 4.6449 4.6532 5.4170 5.6264
|
||||
|
||||
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.8706 -3.4153 -2.9828 -2.9828 -0.3325 -0.3325 0.1383 0.5272
|
||||
3.7374 3.7374 4.2883 4.8504 4.8504 4.9586 5.2747 5.3371
|
||||
|
||||
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9126 -3.3506 -2.9814 -2.9814 -0.3403 -0.3403 -0.0485 0.6869
|
||||
3.7977 3.7978 4.4499 4.7970 4.7970 4.9194 5.1644 5.3261
|
||||
|
||||
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2953 -3.0920 -3.0920 -2.7817 -0.4134 0.0233 0.0233 1.4045
|
||||
3.3694 3.6146 3.6146 4.5127 4.5127 4.6277 5.2567 5.6807
|
||||
|
||||
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5319 -3.2105 -3.2105 -2.3301 -0.4976 0.5734 0.5734 2.2165
|
||||
2.4228 3.1952 3.1952 4.1747 4.1747 4.4412 4.5529 5.9275
|
||||
|
||||
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6191 -3.2297 -3.2297 -2.2783 -0.2262 0.7897 0.7897 1.9830
|
||||
2.8474 2.8474 2.8586 4.0038 4.1981 4.1981 4.2904 5.8395
|
||||
|
||||
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567
|
||||
2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561
|
||||
|
||||
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105
|
||||
3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678
|
||||
|
||||
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774
|
||||
3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760
|
||||
|
||||
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774
|
||||
3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760
|
||||
|
||||
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105
|
||||
3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678
|
||||
|
||||
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567
|
||||
2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561
|
||||
|
||||
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156
|
||||
2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248
|
||||
|
||||
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252
|
||||
2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306
|
||||
|
||||
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857
|
||||
2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901
|
||||
|
||||
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841
|
||||
2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143
|
||||
|
||||
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734
|
||||
2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612
|
||||
|
||||
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7345 -3.3588 -3.0022 -2.0371 -0.5111 0.6343 1.0676 1.9513
|
||||
2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557
|
||||
|
||||
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671
|
||||
2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7806
|
||||
|
||||
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6191 -3.2297 -3.2297 -2.2783 -0.2262 0.7897 0.7897 1.9830
|
||||
2.8474 2.8474 2.8586 4.0038 4.1981 4.1981 4.2904 5.8395
|
||||
|
||||
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567
|
||||
2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561
|
||||
|
||||
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105
|
||||
3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678
|
||||
|
||||
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774
|
||||
3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760
|
||||
|
||||
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774
|
||||
3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760
|
||||
|
||||
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105
|
||||
3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678
|
||||
|
||||
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567
|
||||
2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561
|
||||
|
||||
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6083 -3.2585 -3.2585 -2.2015 -0.3644 0.9168 0.9168 1.9569
|
||||
2.7084 2.8313 2.8313 4.0395 4.0934 4.0934 4.3809 6.0007
|
||||
|
||||
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5319 -3.2105 -3.2105 -2.3301 -0.4976 0.5734 0.5734 2.2165
|
||||
2.4228 3.1952 3.1952 4.1747 4.1747 4.4412 4.5529 5.9275
|
||||
|
||||
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2953 -3.0920 -3.0920 -2.7817 -0.4134 0.0233 0.0233 1.4045
|
||||
3.3694 3.6146 3.6146 4.5127 4.5127 4.6277 5.2567 5.6807
|
||||
|
||||
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9126 -3.3506 -2.9814 -2.9814 -0.3403 -0.3403 -0.0485 0.6869
|
||||
3.7977 3.7978 4.4499 4.7970 4.7970 4.9194 5.1644 5.3261
|
||||
|
||||
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.8706 -3.4153 -2.9828 -2.9828 -0.3325 -0.3325 0.1383 0.5272
|
||||
3.7374 3.7374 4.2883 4.8504 4.8504 4.9586 5.2747 5.3371
|
||||
|
||||
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2702 -3.0944 -3.0944 -2.8713 -0.1998 0.0452 0.0452 1.2654
|
||||
3.2207 3.4649 3.4649 4.6449 4.6449 4.6532 5.4170 5.6264
|
||||
|
||||
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5202 -3.2121 -3.2121 -2.4135 -0.3129 0.6024 0.6024 2.1010
|
||||
2.3096 3.0596 3.0596 4.2859 4.2859 4.4535 4.6760 5.8905
|
||||
|
||||
highest occupied level (ev): 6.5936
|
||||
|
||||
! total energy = -62.95044808 Ry
|
||||
Harris-Foulkes estimate = -62.95044808 Ry
|
||||
estimated scf accuracy < 5.3E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 19.82842516 Ry
|
||||
hartree contribution = 4.30437144 Ry
|
||||
xc contribution = -19.35670779 Ry
|
||||
ewald contribution = -67.72653689 Ry
|
||||
|
||||
convergence has been achieved in 8 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 1.09s CPU 1.10s WALL ( 1 calls)
|
||||
electrons : 35.21s CPU 35.55s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.98s CPU 0.99s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 31.75s CPU 32.08s WALL ( 9 calls)
|
||||
sum_band : 3.26s CPU 3.26s WALL ( 9 calls)
|
||||
v_of_rho : 0.18s CPU 0.18s WALL ( 9 calls)
|
||||
mix_rho : 0.04s CPU 0.04s WALL ( 9 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.87s CPU 0.88s WALL ( 1197 calls)
|
||||
cegterg : 30.32s CPU 30.59s WALL ( 567 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 20.25s CPU 20.44s WALL ( 2267 calls)
|
||||
g_psi : 1.31s CPU 1.23s WALL ( 1637 calls)
|
||||
cdiaghg : 1.99s CPU 2.03s WALL ( 2141 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 2.37s CPU 2.30s WALL ( 2267 calls)
|
||||
|
||||
General routines
|
||||
calbec : 2.13s CPU 2.13s WALL ( 2267 calls)
|
||||
fft : 0.03s CPU 0.04s WALL ( 100 calls)
|
||||
fftw : 15.15s CPU 15.31s WALL ( 66038 calls)
|
||||
davcio : 0.00s CPU 0.03s WALL ( 63 calls)
|
||||
|
||||
|
||||
PWSCF : 36.41s CPU 36.81s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:43:52 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,98 +0,0 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
gdir=3,
|
||||
nppstr=7,
|
||||
lelfield=.true.,
|
||||
nberrycyc=1
|
||||
/
|
||||
&system
|
||||
ibrav= 1,
|
||||
celldm(1)=10.18,
|
||||
nat= 8,
|
||||
ntyp= 1,
|
||||
ecutwfc = 20.0,
|
||||
nosym=.true.
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0d-8,
|
||||
mixing_beta = 0.5,
|
||||
startingwfc='file',
|
||||
startingpot='file',
|
||||
efield=0.
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pbe-rrkj.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si -0.123 -0.123 -0.123
|
||||
Si 0.377 0.377 -0.123
|
||||
Si 0.377 -0.123 0.377
|
||||
Si -0.123 0.377 0.377
|
||||
Si 0.123 0.123 0.123
|
||||
Si 0.623 0.623 0.123
|
||||
Si 0.623 0.123 0.623
|
||||
Si 0.123 0.623 0.623
|
||||
K_POINTS
|
||||
63
|
||||
0. 0. 0. 1
|
||||
0. 0. 0.142857143 1
|
||||
0. 0. 0.285714286 1
|
||||
0. 0. 0.428571429 1
|
||||
0. 0. 0.571428571 1
|
||||
0. 0. 0.714285714 1
|
||||
0. 0. 0.857142857 1
|
||||
0. 0.333333333 0. 1
|
||||
0. 0.333333333 0.142857143 1
|
||||
0. 0.333333333 0.285714286 1
|
||||
0. 0.333333333 0.428571429 1
|
||||
0. 0.333333333 0.571428571 1
|
||||
0. 0.333333333 0.714285714 1
|
||||
0. 0.333333333 0.857142857 1
|
||||
0. 0.666666667 0. 1
|
||||
0. 0.666666667 0.142857143 1
|
||||
0. 0.666666667 0.285714286 1
|
||||
0. 0.666666667 0.428571429 1
|
||||
0. 0.666666667 0.571428571 1
|
||||
0. 0.666666667 0.714285714 1
|
||||
0. 0.666666667 0.857142857 1
|
||||
0.333333333 0. 0. 1
|
||||
0.333333333 0. 0.142857143 1
|
||||
0.333333333 0. 0.285714286 1
|
||||
0.333333333 0. 0.428571429 1
|
||||
0.333333333 0. 0.571428571 1
|
||||
0.333333333 0. 0.714285714 1
|
||||
0.333333333 0. 0.857142857 1
|
||||
0.333333333 0.333333333 0. 1
|
||||
0.333333333 0.333333333 0.142857143 1
|
||||
0.333333333 0.333333333 0.285714286 1
|
||||
0.333333333 0.333333333 0.428571429 1
|
||||
0.333333333 0.333333333 0.571428571 1
|
||||
0.333333333 0.333333333 0.714285714 1
|
||||
0.333333333 0.333333333 0.857142857 1
|
||||
0.333333333 0.666666667 0. 1
|
||||
0.333333333 0.666666667 0.142857143 1
|
||||
0.333333333 0.666666667 0.285714286 1
|
||||
0.333333333 0.666666667 0.428571429 1
|
||||
0.333333333 0.666666667 0.571428571 1
|
||||
0.333333333 0.666666667 0.714285714 1
|
||||
0.333333333 0.666666667 0.857142857 1
|
||||
0.666666667 0. 0. 1
|
||||
0.666666667 0. 0.142857143 1
|
||||
0.666666667 0. 0.285714286 1
|
||||
0.666666667 0. 0.428571429 1
|
||||
0.666666667 0. 0.571428571 1
|
||||
0.666666667 0. 0.714285714 1
|
||||
0.666666667 0. 0.857142857 1
|
||||
0.666666667 0.333333333 0. 1
|
||||
0.666666667 0.333333333 0.142857143 1
|
||||
0.666666667 0.333333333 0.285714286 1
|
||||
0.666666667 0.333333333 0.428571429 1
|
||||
0.666666667 0.333333333 0.571428571 1
|
||||
0.666666667 0.333333333 0.714285714 1
|
||||
0.666666667 0.333333333 0.857142857 1
|
||||
0.666666667 0.666666667 0. 1
|
||||
0.666666667 0.666666667 0.142857143 1
|
||||
0.666666667 0.666666667 0.285714286 1
|
||||
0.666666667 0.666666667 0.428571429 1
|
||||
0.666666667 0.666666667 0.571428571 1
|
||||
0.666666667 0.666666667 0.714285714 1
|
||||
0.666666667 0.666666667 0.857142857 1
|
||||
|
|
@ -1,578 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:43:52
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/electric1.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
|
||||
This is a supercell, fractional translations are disabled
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 665 665 225 12893 12893 2553
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 10.1800 a.u.
|
||||
unit-cell volume = 1054.9778 (a.u.)^3
|
||||
number of atoms/cell = 8
|
||||
number of atomic types = 1
|
||||
number of electrons = 32.00
|
||||
number of Kohn-Sham states= 16
|
||||
kinetic-energy cutoff = 20.0000 Ry
|
||||
charge density cutoff = 80.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.5000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
|
||||
|
||||
Using Berry phase electric field
|
||||
Direction : 3
|
||||
Intensity (Ry a.u.) : 0.0000000000
|
||||
Strings composed by: 7 k-points
|
||||
Number of iterative cycles: 1
|
||||
|
||||
|
||||
celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pbe-rrkj.UPF
|
||||
MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 883 points, 3 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
No symmetry found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
|
||||
2 Si tau( 2) = ( 0.3770000 0.3770000 -0.1230000 )
|
||||
3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 )
|
||||
4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 )
|
||||
5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 )
|
||||
6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 )
|
||||
7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
|
||||
8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
|
||||
|
||||
number of k points= 63
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460
|
||||
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460
|
||||
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460
|
||||
k( 5) = ( 0.0000000 0.0000000 0.5714286), wk = 0.0317460
|
||||
k( 6) = ( 0.0000000 0.0000000 0.7142857), wk = 0.0317460
|
||||
k( 7) = ( 0.0000000 0.0000000 0.8571429), wk = 0.0317460
|
||||
k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460
|
||||
k( 9) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460
|
||||
k( 10) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460
|
||||
k( 11) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460
|
||||
k( 12) = ( 0.0000000 0.3333333 0.5714286), wk = 0.0317460
|
||||
k( 13) = ( 0.0000000 0.3333333 0.7142857), wk = 0.0317460
|
||||
k( 14) = ( 0.0000000 0.3333333 0.8571429), wk = 0.0317460
|
||||
k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0317460
|
||||
k( 16) = ( 0.0000000 0.6666667 0.1428571), wk = 0.0317460
|
||||
k( 17) = ( 0.0000000 0.6666667 0.2857143), wk = 0.0317460
|
||||
k( 18) = ( 0.0000000 0.6666667 0.4285714), wk = 0.0317460
|
||||
k( 19) = ( 0.0000000 0.6666667 0.5714286), wk = 0.0317460
|
||||
k( 20) = ( 0.0000000 0.6666667 0.7142857), wk = 0.0317460
|
||||
k( 21) = ( 0.0000000 0.6666667 0.8571429), wk = 0.0317460
|
||||
k( 22) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 23) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0317460
|
||||
k( 24) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0317460
|
||||
k( 25) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0317460
|
||||
k( 26) = ( 0.3333333 0.0000000 0.5714286), wk = 0.0317460
|
||||
k( 27) = ( 0.3333333 0.0000000 0.7142857), wk = 0.0317460
|
||||
k( 28) = ( 0.3333333 0.0000000 0.8571429), wk = 0.0317460
|
||||
k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460
|
||||
k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460
|
||||
k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460
|
||||
k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460
|
||||
k( 33) = ( 0.3333333 0.3333333 0.5714286), wk = 0.0317460
|
||||
k( 34) = ( 0.3333333 0.3333333 0.7142857), wk = 0.0317460
|
||||
k( 35) = ( 0.3333333 0.3333333 0.8571429), wk = 0.0317460
|
||||
k( 36) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0317460
|
||||
k( 37) = ( 0.3333333 0.6666667 0.1428571), wk = 0.0317460
|
||||
k( 38) = ( 0.3333333 0.6666667 0.2857143), wk = 0.0317460
|
||||
k( 39) = ( 0.3333333 0.6666667 0.4285714), wk = 0.0317460
|
||||
k( 40) = ( 0.3333333 0.6666667 0.5714286), wk = 0.0317460
|
||||
k( 41) = ( 0.3333333 0.6666667 0.7142857), wk = 0.0317460
|
||||
k( 42) = ( 0.3333333 0.6666667 0.8571429), wk = 0.0317460
|
||||
k( 43) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 44) = ( 0.6666667 0.0000000 0.1428571), wk = 0.0317460
|
||||
k( 45) = ( 0.6666667 0.0000000 0.2857143), wk = 0.0317460
|
||||
k( 46) = ( 0.6666667 0.0000000 0.4285714), wk = 0.0317460
|
||||
k( 47) = ( 0.6666667 0.0000000 0.5714286), wk = 0.0317460
|
||||
k( 48) = ( 0.6666667 0.0000000 0.7142857), wk = 0.0317460
|
||||
k( 49) = ( 0.6666667 0.0000000 0.8571429), wk = 0.0317460
|
||||
k( 50) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0317460
|
||||
k( 51) = ( 0.6666667 0.3333333 0.1428571), wk = 0.0317460
|
||||
k( 52) = ( 0.6666667 0.3333333 0.2857143), wk = 0.0317460
|
||||
k( 53) = ( 0.6666667 0.3333333 0.4285714), wk = 0.0317460
|
||||
k( 54) = ( 0.6666667 0.3333333 0.5714286), wk = 0.0317460
|
||||
k( 55) = ( 0.6666667 0.3333333 0.7142857), wk = 0.0317460
|
||||
k( 56) = ( 0.6666667 0.3333333 0.8571429), wk = 0.0317460
|
||||
k( 57) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0317460
|
||||
k( 58) = ( 0.6666667 0.6666667 0.1428571), wk = 0.0317460
|
||||
k( 59) = ( 0.6666667 0.6666667 0.2857143), wk = 0.0317460
|
||||
k( 60) = ( 0.6666667 0.6666667 0.4285714), wk = 0.0317460
|
||||
k( 61) = ( 0.6666667 0.6666667 0.5714286), wk = 0.0317460
|
||||
k( 62) = ( 0.6666667 0.6666667 0.7142857), wk = 0.0317460
|
||||
k( 63) = ( 0.6666667 0.6666667 0.8571429), wk = 0.0317460
|
||||
|
||||
Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.39 Mb ( 1602, 16)
|
||||
NL pseudopotentials 0.98 Mb ( 1602, 40)
|
||||
Each V/rho on FFT grid 0.41 Mb ( 27000)
|
||||
Each G-vector array 0.10 Mb ( 12893)
|
||||
G-vector shells 0.00 Mb ( 178)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 1.56 Mb ( 1602, 64)
|
||||
Each subspace H/S matrix 0.06 Mb ( 64, 64)
|
||||
Each <psi_i|beta_j> matrix 0.01 Mb ( 40, 16)
|
||||
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
||||
|
||||
The initial density is read from file :
|
||||
/home/giannozz/trunk/espresso/tempdir/pwscf.save/charge-density.dat
|
||||
|
||||
Starting wfc from file
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
per-process dynamical memory: 8.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-05, avg # of iterations = 1.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.31E-12, avg # of iterations = 3.6
|
||||
|
||||
Expectation value of exp(iGx): (0.335972157282030,-2.660528309453673E-008)
|
||||
1.00000000000000
|
||||
Electronic Dipole per cell (Ry a.u.) -3.628920880177090E-007
|
||||
Ionic Dipole per cell (Ry a.u.) 115.173552519665
|
||||
|
||||
total cpu time spent up to now is 8.0 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
|
||||
|
||||
-5.5830 -1.4243 -1.4243 -1.4241 -1.2843 -1.2841 -1.2841 3.5437
|
||||
3.5437 3.5439 3.6151 3.6151 3.6151 6.2761 6.5935 6.5935
|
||||
|
||||
k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
|
||||
|
||||
-5.4919 -2.4256 -1.3945 -1.3945 -1.2524 -1.2523 -0.1757 3.2963
|
||||
3.2963 3.3714 3.3714 3.6254 3.6977 5.8815 6.1638 6.2318
|
||||
|
||||
k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
|
||||
|
||||
-5.2197 -3.3614 -1.3237 -1.3237 -1.1763 -1.1763 1.0750 2.8448
|
||||
2.8448 2.9264 2.9264 3.8681 3.9437 4.8825 5.4538 5.5537
|
||||
|
||||
k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7696 -4.1473 -1.2623 -1.2622 -1.1098 -1.1097 2.3644 2.5394
|
||||
2.5394 2.6260 2.6260 3.6527 4.2648 4.3464 4.8031 4.8938
|
||||
|
||||
k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7696 -4.1473 -1.2623 -1.2622 -1.1098 -1.1097 2.3644 2.5394
|
||||
2.5394 2.6260 2.6260 3.6527 4.2648 4.3464 4.8031 4.8938
|
||||
|
||||
k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
|
||||
|
||||
-5.2197 -3.3614 -1.3237 -1.3237 -1.1763 -1.1763 1.0750 2.8448
|
||||
2.8448 2.9264 2.9264 3.8681 3.9437 4.8825 5.4538 5.5537
|
||||
|
||||
k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
|
||||
|
||||
-5.4919 -2.4256 -1.3945 -1.3945 -1.2524 -1.2523 -0.1757 3.2963
|
||||
3.2963 3.3714 3.3714 3.6254 3.6977 5.8815 6.1638 6.2318
|
||||
|
||||
k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0893 -3.6408 -1.2991 -1.2990 -1.1499 -1.1498 1.5024 2.7156
|
||||
2.7156 2.7991 2.7992 3.9834 4.0608 4.4851 5.2269 5.3247
|
||||
|
||||
k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9992 -3.5717 -2.1651 -1.5713 -0.9132 -0.2527 1.4074 2.1670
|
||||
2.6306 3.1383 3.5664 3.6687 3.8455 3.9985 4.9368 5.7805
|
||||
|
||||
k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7346 -3.3589 -3.0023 -2.0371 -0.5112 0.6342 1.0675 1.9513
|
||||
2.7441 2.9926 3.0387 3.8154 4.0449 4.2467 4.2668 6.0556
|
||||
|
||||
k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3006 -3.7290 -3.0200 -2.5292 -0.0518 0.5887 1.4696 2.0733
|
||||
2.1487 2.4626 3.0726 3.6153 4.2217 4.4698 4.6885 5.6611
|
||||
|
||||
k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3154 -3.7067 -2.9802 -2.5897 0.0870 0.4531 1.3323 2.0840
|
||||
2.2951 2.4701 3.0963 3.5835 4.3276 4.3723 4.8110 5.5142
|
||||
|
||||
k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7437 -3.3349 -2.9695 -2.1228 -0.3731 0.5132 0.9476 1.9856
|
||||
2.7558 3.0584 3.1450 3.9107 4.1453 4.1588 4.2294 5.8900
|
||||
|
||||
k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0034 -3.5604 -2.1172 -1.6814 -0.7784 -0.3487 1.3319 2.2252
|
||||
2.6249 3.2010 3.4842 3.6953 3.9968 4.0581 4.8940 5.6305
|
||||
|
||||
k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0893 -3.6408 -1.2991 -1.2990 -1.1499 -1.1498 1.5024 2.7156
|
||||
2.7156 2.7991 2.7992 3.9834 4.0608 4.4851 5.2269 5.3247
|
||||
|
||||
k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0034 -3.5604 -2.1172 -1.6814 -0.7784 -0.3487 1.3319 2.2252
|
||||
2.6249 3.2010 3.4842 3.6953 3.9968 4.0581 4.8940 5.6305
|
||||
|
||||
k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7437 -3.3349 -2.9695 -2.1228 -0.3731 0.5132 0.9476 1.9856
|
||||
2.7558 3.0584 3.1450 3.9107 4.1453 4.1588 4.2294 5.8900
|
||||
|
||||
k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3154 -3.7067 -2.9802 -2.5897 0.0870 0.4531 1.3323 2.0840
|
||||
2.2951 2.4701 3.0963 3.5835 4.3276 4.3723 4.8110 5.5142
|
||||
|
||||
k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3006 -3.7290 -3.0200 -2.5292 -0.0518 0.5887 1.4696 2.0733
|
||||
2.1487 2.4626 3.0726 3.6153 4.2217 4.4698 4.6885 5.6611
|
||||
|
||||
k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7346 -3.3589 -3.0023 -2.0371 -0.5112 0.6342 1.0675 1.9513
|
||||
2.7441 2.9926 3.0387 3.8154 4.0449 4.2467 4.2668 6.0556
|
||||
|
||||
k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9992 -3.5717 -2.1651 -1.5713 -0.9132 -0.2527 1.4074 2.1670
|
||||
2.6306 3.1383 3.5664 3.6687 3.8455 3.9985 4.9368 5.7805
|
||||
|
||||
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0893 -3.6408 -1.2991 -1.2990 -1.1499 -1.1498 1.5024 2.7156
|
||||
2.7156 2.7991 2.7992 3.9834 4.0608 4.4851 5.2269 5.3247
|
||||
|
||||
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9992 -3.5717 -2.1651 -1.5713 -0.9132 -0.2527 1.4074 2.1670
|
||||
2.6306 3.1383 3.5664 3.6687 3.8455 3.9985 4.9368 5.7805
|
||||
|
||||
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7346 -3.3589 -3.0023 -2.0371 -0.5112 0.6342 1.0675 1.9513
|
||||
2.7441 2.9926 3.0387 3.8154 4.0449 4.2467 4.2668 6.0556
|
||||
|
||||
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3006 -3.7290 -3.0200 -2.5292 -0.0518 0.5887 1.4696 2.0733
|
||||
2.1487 2.4626 3.0726 3.6153 4.2217 4.4698 4.6885 5.6611
|
||||
|
||||
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3154 -3.7067 -2.9802 -2.5897 0.0870 0.4531 1.3323 2.0840
|
||||
2.2951 2.4701 3.0963 3.5835 4.3276 4.3723 4.8110 5.5141
|
||||
|
||||
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7437 -3.3349 -2.9695 -2.1228 -0.3731 0.5132 0.9476 1.9856
|
||||
2.7558 3.0584 3.1450 3.9107 4.1453 4.1588 4.2294 5.8899
|
||||
|
||||
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0034 -3.5604 -2.1172 -1.6814 -0.7783 -0.3487 1.3319 2.2252
|
||||
2.6249 3.2010 3.4842 3.6953 3.9968 4.0581 4.8940 5.6305
|
||||
|
||||
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6084 -3.2586 -3.2586 -2.2016 -0.3645 0.9167 0.9167 1.9569
|
||||
2.7083 2.8313 2.8313 4.0394 4.0933 4.0933 4.3808 6.0006
|
||||
|
||||
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5203 -3.2122 -3.2122 -2.4136 -0.3130 0.6023 0.6023 2.1009
|
||||
2.3095 3.0595 3.0595 4.2858 4.2859 4.4535 4.6759 5.8904
|
||||
|
||||
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2703 -3.0945 -3.0945 -2.8714 -0.1999 0.0452 0.0452 1.2653
|
||||
3.2206 3.4648 3.4648 4.6449 4.6449 4.6531 5.4169 5.6263
|
||||
|
||||
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.8707 -3.4154 -2.9829 -2.9829 -0.3326 -0.3326 0.1383 0.5271
|
||||
3.7372 3.7373 4.2881 4.8503 4.8503 4.9585 5.2746 5.3370
|
||||
|
||||
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9127 -3.3507 -2.9816 -2.9815 -0.3404 -0.3404 -0.0486 0.6869
|
||||
3.7976 3.7977 4.4499 4.7969 4.7969 4.9193 5.1643 5.3260
|
||||
|
||||
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2954 -3.0921 -3.0921 -2.7818 -0.4135 0.0232 0.0232 1.4044
|
||||
3.3693 3.6145 3.6145 4.5126 4.5126 4.6276 5.2566 5.6806
|
||||
|
||||
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5320 -3.2106 -3.2106 -2.3301 -0.4977 0.5733 0.5733 2.2164
|
||||
2.4227 3.1951 3.1951 4.1746 4.1746 4.4411 4.5528 5.9274
|
||||
|
||||
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6192 -3.2298 -3.2298 -2.2784 -0.2263 0.7895 0.7895 1.9830
|
||||
2.8473 2.8474 2.8586 4.0037 4.1981 4.1981 4.2903 5.8394
|
||||
|
||||
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5376 -3.1964 -3.1643 -2.4395 -0.2844 0.4160 0.5357 2.2566
|
||||
2.4022 3.1000 3.1817 4.3159 4.3174 4.3553 4.6357 5.7560
|
||||
|
||||
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2967 -3.0892 -3.0215 -2.8720 -0.2140 -0.1563 0.0189 1.4105
|
||||
3.3425 3.5699 3.6201 4.5442 4.5676 4.6209 5.3504 5.5677
|
||||
|
||||
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9104 -3.4111 -2.9855 -2.8861 -0.5463 -0.3368 0.1203 0.6774
|
||||
3.8725 3.8902 4.4186 4.6892 4.8262 4.8436 5.1305 5.3759
|
||||
|
||||
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9104 -3.4111 -2.9855 -2.8861 -0.5463 -0.3368 0.1203 0.6774
|
||||
3.8725 3.8902 4.4186 4.6892 4.8262 4.8436 5.1305 5.3759
|
||||
|
||||
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2967 -3.0892 -3.0215 -2.8720 -0.2140 -0.1563 0.0189 1.4105
|
||||
3.3425 3.5699 3.6201 4.5442 4.5676 4.6209 5.3504 5.5677
|
||||
|
||||
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5376 -3.1964 -3.1643 -2.4395 -0.2844 0.4160 0.5357 2.2566
|
||||
2.4022 3.1000 3.1817 4.3159 4.3174 4.3553 4.6357 5.7560
|
||||
|
||||
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0893 -3.6408 -1.2991 -1.2990 -1.1499 -1.1498 1.5024 2.7156
|
||||
2.7156 2.7991 2.7992 3.9834 4.0608 4.4851 5.2269 5.3247
|
||||
|
||||
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0034 -3.5604 -2.1172 -1.6814 -0.7783 -0.3487 1.3319 2.2252
|
||||
2.6249 3.2010 3.4842 3.6953 3.9968 4.0581 4.8940 5.6305
|
||||
|
||||
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7437 -3.3349 -2.9695 -2.1228 -0.3731 0.5132 0.9476 1.9856
|
||||
2.7558 3.0584 3.1450 3.9107 4.1453 4.1588 4.2294 5.8899
|
||||
|
||||
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3154 -3.7067 -2.9802 -2.5897 0.0870 0.4531 1.3323 2.0840
|
||||
2.2951 2.4701 3.0963 3.5835 4.3276 4.3723 4.8110 5.5141
|
||||
|
||||
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3006 -3.7290 -3.0200 -2.5292 -0.0518 0.5887 1.4696 2.0733
|
||||
2.1487 2.4626 3.0726 3.6153 4.2217 4.4698 4.6885 5.6611
|
||||
|
||||
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7346 -3.3589 -3.0023 -2.0371 -0.5112 0.6342 1.0675 1.9513
|
||||
2.7441 2.9926 3.0387 3.8154 4.0449 4.2467 4.2668 6.0556
|
||||
|
||||
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9992 -3.5717 -2.1651 -1.5713 -0.9132 -0.2527 1.4074 2.1670
|
||||
2.6306 3.1383 3.5664 3.6687 3.8455 3.9985 4.9368 5.7805
|
||||
|
||||
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6192 -3.2298 -3.2298 -2.2784 -0.2263 0.7895 0.7895 1.9830
|
||||
2.8473 2.8474 2.8586 4.0037 4.1981 4.1981 4.2903 5.8394
|
||||
|
||||
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5376 -3.1964 -3.1643 -2.4395 -0.2844 0.4160 0.5357 2.2566
|
||||
2.4022 3.1000 3.1817 4.3159 4.3174 4.3553 4.6357 5.7560
|
||||
|
||||
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2967 -3.0892 -3.0215 -2.8720 -0.2140 -0.1563 0.0189 1.4105
|
||||
3.3425 3.5699 3.6201 4.5442 4.5676 4.6209 5.3504 5.5677
|
||||
|
||||
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9104 -3.4111 -2.9855 -2.8861 -0.5463 -0.3368 0.1203 0.6774
|
||||
3.8725 3.8902 4.4186 4.6892 4.8262 4.8436 5.1305 5.3759
|
||||
|
||||
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9104 -3.4111 -2.9855 -2.8861 -0.5463 -0.3368 0.1203 0.6774
|
||||
3.8725 3.8902 4.4186 4.6892 4.8262 4.8436 5.1305 5.3759
|
||||
|
||||
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2967 -3.0892 -3.0215 -2.8720 -0.2140 -0.1563 0.0189 1.4105
|
||||
3.3425 3.5699 3.6201 4.5442 4.5676 4.6209 5.3504 5.5677
|
||||
|
||||
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5376 -3.1964 -3.1643 -2.4395 -0.2844 0.4160 0.5357 2.2566
|
||||
2.4022 3.1000 3.1817 4.3159 4.3174 4.3553 4.6357 5.7560
|
||||
|
||||
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6084 -3.2586 -3.2586 -2.2016 -0.3645 0.9167 0.9167 1.9569
|
||||
2.7083 2.8313 2.8313 4.0394 4.0933 4.0933 4.3808 6.0006
|
||||
|
||||
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5320 -3.2106 -3.2106 -2.3301 -0.4977 0.5733 0.5733 2.2164
|
||||
2.4227 3.1951 3.1951 4.1746 4.1746 4.4411 4.5528 5.9274
|
||||
|
||||
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2954 -3.0921 -3.0921 -2.7818 -0.4135 0.0232 0.0232 1.4044
|
||||
3.3693 3.6145 3.6145 4.5126 4.5126 4.6276 5.2566 5.6806
|
||||
|
||||
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9127 -3.3507 -2.9816 -2.9815 -0.3404 -0.3404 -0.0486 0.6869
|
||||
3.7976 3.7977 4.4499 4.7969 4.7969 4.9193 5.1643 5.3260
|
||||
|
||||
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.8707 -3.4154 -2.9829 -2.9829 -0.3326 -0.3326 0.1383 0.5271
|
||||
3.7372 3.7373 4.2881 4.8503 4.8503 4.9585 5.2746 5.3370
|
||||
|
||||
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2703 -3.0945 -3.0945 -2.8714 -0.1999 0.0452 0.0452 1.2653
|
||||
3.2206 3.4648 3.4648 4.6449 4.6449 4.6531 5.4169 5.6263
|
||||
|
||||
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5203 -3.2122 -3.2122 -2.4136 -0.3130 0.6023 0.6023 2.1009
|
||||
2.3095 3.0595 3.0595 4.2858 4.2859 4.4535 4.6759 5.8904
|
||||
|
||||
highest occupied level (ev): 6.5935
|
||||
|
||||
! total energy = -62.95044808 Ry
|
||||
Harris-Foulkes estimate = -62.95044808 Ry
|
||||
estimated scf accuracy < 1.5E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 19.82836980 Ry
|
||||
hartree contribution = 4.30446435 Ry
|
||||
xc contribution = -19.35674535 Ry
|
||||
ewald contribution = -67.72653689 Ry
|
||||
|
||||
convergence has been achieved in 1 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.20s CPU 0.21s WALL ( 1 calls)
|
||||
electrons : 7.60s CPU 7.75s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.12s CPU 0.12s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 6.40s CPU 6.55s WALL ( 2 calls)
|
||||
sum_band : 0.71s CPU 0.72s WALL ( 2 calls)
|
||||
v_of_rho : 0.04s CPU 0.04s WALL ( 2 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.16s CPU 0.19s WALL ( 252 calls)
|
||||
cegterg : 6.10s CPU 6.18s WALL ( 126 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 3.88s CPU 4.07s WALL ( 416 calls)
|
||||
g_psi : 0.23s CPU 0.24s WALL ( 290 calls)
|
||||
cdiaghg : 0.27s CPU 0.36s WALL ( 290 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.46s CPU 0.44s WALL ( 416 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.34s CPU 0.42s WALL ( 416 calls)
|
||||
fft : 0.00s CPU 0.01s WALL ( 22 calls)
|
||||
fftw : 3.02s CPU 3.11s WALL ( 13346 calls)
|
||||
davcio : 0.01s CPU 0.03s WALL ( 126 calls)
|
||||
|
||||
|
||||
Electric-field routines
|
||||
c_phase_fiel : 0.46s CPU 0.46s WALL ( 1 calls)
|
||||
|
||||
PWSCF : 7.93s CPU 8.10s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:44: 0 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,99 +0,0 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
gdir=3,
|
||||
nppstr=7,
|
||||
lelfield=.true.,
|
||||
nberrycyc=3
|
||||
tprnfor=.true. tstress=.true.
|
||||
/
|
||||
&system
|
||||
ibrav= 1,
|
||||
celldm(1)=10.18,
|
||||
nat= 8,
|
||||
ntyp= 1,
|
||||
ecutwfc = 20.0,
|
||||
nosym=.true.
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0d-8,
|
||||
mixing_beta = 0.5,
|
||||
startingwfc='file',
|
||||
startingpot='file',
|
||||
efield=0.001
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pbe-rrkj.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si -0.123 -0.123 -0.123
|
||||
Si 0.377 0.377 -0.123
|
||||
Si 0.377 -0.123 0.377
|
||||
Si -0.123 0.377 0.377
|
||||
Si 0.123 0.123 0.123
|
||||
Si 0.623 0.623 0.123
|
||||
Si 0.623 0.123 0.623
|
||||
Si 0.123 0.623 0.623
|
||||
K_POINTS
|
||||
63
|
||||
0. 0. 0. 1
|
||||
0. 0. 0.142857143 1
|
||||
0. 0. 0.285714286 1
|
||||
0. 0. 0.428571429 1
|
||||
0. 0. 0.571428571 1
|
||||
0. 0. 0.714285714 1
|
||||
0. 0. 0.857142857 1
|
||||
0. 0.333333333 0. 1
|
||||
0. 0.333333333 0.142857143 1
|
||||
0. 0.333333333 0.285714286 1
|
||||
0. 0.333333333 0.428571429 1
|
||||
0. 0.333333333 0.571428571 1
|
||||
0. 0.333333333 0.714285714 1
|
||||
0. 0.333333333 0.857142857 1
|
||||
0. 0.666666667 0. 1
|
||||
0. 0.666666667 0.142857143 1
|
||||
0. 0.666666667 0.285714286 1
|
||||
0. 0.666666667 0.428571429 1
|
||||
0. 0.666666667 0.571428571 1
|
||||
0. 0.666666667 0.714285714 1
|
||||
0. 0.666666667 0.857142857 1
|
||||
0.333333333 0. 0. 1
|
||||
0.333333333 0. 0.142857143 1
|
||||
0.333333333 0. 0.285714286 1
|
||||
0.333333333 0. 0.428571429 1
|
||||
0.333333333 0. 0.571428571 1
|
||||
0.333333333 0. 0.714285714 1
|
||||
0.333333333 0. 0.857142857 1
|
||||
0.333333333 0.333333333 0. 1
|
||||
0.333333333 0.333333333 0.142857143 1
|
||||
0.333333333 0.333333333 0.285714286 1
|
||||
0.333333333 0.333333333 0.428571429 1
|
||||
0.333333333 0.333333333 0.571428571 1
|
||||
0.333333333 0.333333333 0.714285714 1
|
||||
0.333333333 0.333333333 0.857142857 1
|
||||
0.333333333 0.666666667 0. 1
|
||||
0.333333333 0.666666667 0.142857143 1
|
||||
0.333333333 0.666666667 0.285714286 1
|
||||
0.333333333 0.666666667 0.428571429 1
|
||||
0.333333333 0.666666667 0.571428571 1
|
||||
0.333333333 0.666666667 0.714285714 1
|
||||
0.333333333 0.666666667 0.857142857 1
|
||||
0.666666667 0. 0. 1
|
||||
0.666666667 0. 0.142857143 1
|
||||
0.666666667 0. 0.285714286 1
|
||||
0.666666667 0. 0.428571429 1
|
||||
0.666666667 0. 0.571428571 1
|
||||
0.666666667 0. 0.714285714 1
|
||||
0.666666667 0. 0.857142857 1
|
||||
0.666666667 0.333333333 0. 1
|
||||
0.666666667 0.333333333 0.142857143 1
|
||||
0.666666667 0.333333333 0.285714286 1
|
||||
0.666666667 0.333333333 0.428571429 1
|
||||
0.666666667 0.333333333 0.571428571 1
|
||||
0.666666667 0.333333333 0.714285714 1
|
||||
0.666666667 0.333333333 0.857142857 1
|
||||
0.666666667 0.666666667 0. 1
|
||||
0.666666667 0.666666667 0.142857143 1
|
||||
0.666666667 0.666666667 0.285714286 1
|
||||
0.666666667 0.666666667 0.428571429 1
|
||||
0.666666667 0.666666667 0.571428571 1
|
||||
0.666666667 0.666666667 0.714285714 1
|
||||
0.666666667 0.666666667 0.857142857 1
|
||||
|
|
@ -1,669 +0,0 @@
|
|||
|
||||
Program PWSCF v.5.2.1 (svn rev. 11881M) starts on 2Dec2015 at 10:44: 0
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Serial version
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/electric2.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
|
||||
This is a supercell, fractional translations are disabled
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 665 665 225 12893 12893 2553
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 10.1800 a.u.
|
||||
unit-cell volume = 1054.9778 (a.u.)^3
|
||||
number of atoms/cell = 8
|
||||
number of atomic types = 1
|
||||
number of electrons = 32.00
|
||||
number of Kohn-Sham states= 16
|
||||
kinetic-energy cutoff = 20.0000 Ry
|
||||
charge density cutoff = 80.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.5000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
|
||||
|
||||
Using Berry phase electric field
|
||||
Direction : 3
|
||||
Intensity (Ry a.u.) : 0.0010000000
|
||||
Strings composed by: 7 k-points
|
||||
Number of iterative cycles: 3
|
||||
|
||||
|
||||
celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/Si.pbe-rrkj.UPF
|
||||
MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 883 points, 3 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
No symmetry found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
|
||||
2 Si tau( 2) = ( 0.3770000 0.3770000 -0.1230000 )
|
||||
3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 )
|
||||
4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 )
|
||||
5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 )
|
||||
6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 )
|
||||
7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
|
||||
8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
|
||||
|
||||
number of k points= 63
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460
|
||||
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460
|
||||
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460
|
||||
k( 5) = ( 0.0000000 0.0000000 0.5714286), wk = 0.0317460
|
||||
k( 6) = ( 0.0000000 0.0000000 0.7142857), wk = 0.0317460
|
||||
k( 7) = ( 0.0000000 0.0000000 0.8571429), wk = 0.0317460
|
||||
k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460
|
||||
k( 9) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460
|
||||
k( 10) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460
|
||||
k( 11) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460
|
||||
k( 12) = ( 0.0000000 0.3333333 0.5714286), wk = 0.0317460
|
||||
k( 13) = ( 0.0000000 0.3333333 0.7142857), wk = 0.0317460
|
||||
k( 14) = ( 0.0000000 0.3333333 0.8571429), wk = 0.0317460
|
||||
k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0317460
|
||||
k( 16) = ( 0.0000000 0.6666667 0.1428571), wk = 0.0317460
|
||||
k( 17) = ( 0.0000000 0.6666667 0.2857143), wk = 0.0317460
|
||||
k( 18) = ( 0.0000000 0.6666667 0.4285714), wk = 0.0317460
|
||||
k( 19) = ( 0.0000000 0.6666667 0.5714286), wk = 0.0317460
|
||||
k( 20) = ( 0.0000000 0.6666667 0.7142857), wk = 0.0317460
|
||||
k( 21) = ( 0.0000000 0.6666667 0.8571429), wk = 0.0317460
|
||||
k( 22) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 23) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0317460
|
||||
k( 24) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0317460
|
||||
k( 25) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0317460
|
||||
k( 26) = ( 0.3333333 0.0000000 0.5714286), wk = 0.0317460
|
||||
k( 27) = ( 0.3333333 0.0000000 0.7142857), wk = 0.0317460
|
||||
k( 28) = ( 0.3333333 0.0000000 0.8571429), wk = 0.0317460
|
||||
k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460
|
||||
k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460
|
||||
k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460
|
||||
k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460
|
||||
k( 33) = ( 0.3333333 0.3333333 0.5714286), wk = 0.0317460
|
||||
k( 34) = ( 0.3333333 0.3333333 0.7142857), wk = 0.0317460
|
||||
k( 35) = ( 0.3333333 0.3333333 0.8571429), wk = 0.0317460
|
||||
k( 36) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0317460
|
||||
k( 37) = ( 0.3333333 0.6666667 0.1428571), wk = 0.0317460
|
||||
k( 38) = ( 0.3333333 0.6666667 0.2857143), wk = 0.0317460
|
||||
k( 39) = ( 0.3333333 0.6666667 0.4285714), wk = 0.0317460
|
||||
k( 40) = ( 0.3333333 0.6666667 0.5714286), wk = 0.0317460
|
||||
k( 41) = ( 0.3333333 0.6666667 0.7142857), wk = 0.0317460
|
||||
k( 42) = ( 0.3333333 0.6666667 0.8571429), wk = 0.0317460
|
||||
k( 43) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 44) = ( 0.6666667 0.0000000 0.1428571), wk = 0.0317460
|
||||
k( 45) = ( 0.6666667 0.0000000 0.2857143), wk = 0.0317460
|
||||
k( 46) = ( 0.6666667 0.0000000 0.4285714), wk = 0.0317460
|
||||
k( 47) = ( 0.6666667 0.0000000 0.5714286), wk = 0.0317460
|
||||
k( 48) = ( 0.6666667 0.0000000 0.7142857), wk = 0.0317460
|
||||
k( 49) = ( 0.6666667 0.0000000 0.8571429), wk = 0.0317460
|
||||
k( 50) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0317460
|
||||
k( 51) = ( 0.6666667 0.3333333 0.1428571), wk = 0.0317460
|
||||
k( 52) = ( 0.6666667 0.3333333 0.2857143), wk = 0.0317460
|
||||
k( 53) = ( 0.6666667 0.3333333 0.4285714), wk = 0.0317460
|
||||
k( 54) = ( 0.6666667 0.3333333 0.5714286), wk = 0.0317460
|
||||
k( 55) = ( 0.6666667 0.3333333 0.7142857), wk = 0.0317460
|
||||
k( 56) = ( 0.6666667 0.3333333 0.8571429), wk = 0.0317460
|
||||
k( 57) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0317460
|
||||
k( 58) = ( 0.6666667 0.6666667 0.1428571), wk = 0.0317460
|
||||
k( 59) = ( 0.6666667 0.6666667 0.2857143), wk = 0.0317460
|
||||
k( 60) = ( 0.6666667 0.6666667 0.4285714), wk = 0.0317460
|
||||
k( 61) = ( 0.6666667 0.6666667 0.5714286), wk = 0.0317460
|
||||
k( 62) = ( 0.6666667 0.6666667 0.7142857), wk = 0.0317460
|
||||
k( 63) = ( 0.6666667 0.6666667 0.8571429), wk = 0.0317460
|
||||
|
||||
Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.39 Mb ( 1602, 16)
|
||||
NL pseudopotentials 0.98 Mb ( 1602, 40)
|
||||
Each V/rho on FFT grid 0.41 Mb ( 27000)
|
||||
Each G-vector array 0.10 Mb ( 12893)
|
||||
G-vector shells 0.00 Mb ( 178)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 1.56 Mb ( 1602, 64)
|
||||
Each subspace H/S matrix 0.06 Mb ( 64, 64)
|
||||
Each <psi_i|beta_j> matrix 0.01 Mb ( 40, 16)
|
||||
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
||||
|
||||
The initial density is read from file :
|
||||
/home/giannozz/trunk/espresso/tempdir/pwscf.save/charge-density.dat
|
||||
|
||||
Starting wfc from file
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
per-process dynamical memory: 8.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-05, avg # of iterations = 2.5
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-05, avg # of iterations = 1.0
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-05, avg # of iterations = 1.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.82E-07, avg # of iterations = 1.4
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.82E-07, avg # of iterations = 1.0
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.82E-07, avg # of iterations = 1.0
|
||||
|
||||
Expectation value of exp(iGx): (0.328218648331773,7.003181518289506E-002)
|
||||
1.00000000000000
|
||||
Electronic Dipole per cell (Ry a.u.) 0.963342905743815
|
||||
Ionic Dipole per cell (Ry a.u.) 115.173552519665
|
||||
|
||||
total cpu time spent up to now is 24.9 secs
|
||||
|
||||
total energy = -63.06608492 Ry
|
||||
Harris-Foulkes estimate = -62.94997673 Ry
|
||||
estimated scf accuracy < 0.00009390 Ry
|
||||
|
||||
iteration # 2 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.93E-07, avg # of iterations = 1.4
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.93E-07, avg # of iterations = 1.0
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.93E-07, avg # of iterations = 1.0
|
||||
|
||||
Expectation value of exp(iGx): (0.328453799250893,6.860623597826689E-002)
|
||||
1.00000000000000
|
||||
Electronic Dipole per cell (Ry a.u.) 0.943631707368573
|
||||
Ionic Dipole per cell (Ry a.u.) 115.173552519665
|
||||
|
||||
total cpu time spent up to now is 37.1 secs
|
||||
|
||||
total energy = -63.06608310 Ry
|
||||
Harris-Foulkes estimate = -62.94996751 Ry
|
||||
estimated scf accuracy < 0.00001164 Ry
|
||||
|
||||
iteration # 3 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.64E-08, avg # of iterations = 1.3
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.64E-08, avg # of iterations = 1.0
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.64E-08, avg # of iterations = 1.0
|
||||
|
||||
Expectation value of exp(iGx): (0.328604828559987,6.778708875915529E-002)
|
||||
1.00000000000000
|
||||
Electronic Dipole per cell (Ry a.u.) 0.932258313593507
|
||||
Ionic Dipole per cell (Ry a.u.) 115.173552519665
|
||||
|
||||
total cpu time spent up to now is 49.1 secs
|
||||
|
||||
total energy = -63.06608446 Ry
|
||||
Harris-Foulkes estimate = -62.94997871 Ry
|
||||
estimated scf accuracy < 0.00000085 Ry
|
||||
|
||||
iteration # 4 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.67E-09, avg # of iterations = 1.3
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.67E-09, avg # of iterations = 1.0
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.67E-09, avg # of iterations = 1.0
|
||||
|
||||
Expectation value of exp(iGx): (0.328610989130240,6.771391445358313E-002)
|
||||
1.00000000000000
|
||||
Electronic Dipole per cell (Ry a.u.) 0.931262477354467
|
||||
Ionic Dipole per cell (Ry a.u.) 115.173552519665
|
||||
|
||||
total cpu time spent up to now is 61.0 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
|
||||
|
||||
-5.5832 -1.4245 -1.4245 -1.4243 -1.2845 -1.2843 -1.2843 3.5437
|
||||
3.5449 3.5449 3.6149 3.6162 3.6162 6.2777 6.5951 6.5964
|
||||
|
||||
k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
|
||||
|
||||
-5.4921 -2.4258 -1.3947 -1.3947 -1.2526 -1.2526 -0.1758 3.2968
|
||||
3.2968 3.3719 3.3719 3.6252 3.6975 5.8820 6.1645 6.2328
|
||||
|
||||
k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
|
||||
|
||||
-5.2199 -3.3616 -1.3239 -1.3239 -1.1765 -1.1765 1.0748 2.8448
|
||||
2.8448 2.9264 2.9264 3.8680 3.9436 4.8824 5.4538 5.5536
|
||||
|
||||
k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7698 -4.1475 -1.2625 -1.2624 -1.1100 -1.1100 2.3642 2.5393
|
||||
2.5393 2.6259 2.6259 3.6525 4.2647 4.3463 4.8030 4.8937
|
||||
|
||||
k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7698 -4.1475 -1.2625 -1.2624 -1.1100 -1.1100 2.3642 2.5393
|
||||
2.5393 2.6259 2.6259 3.6525 4.2647 4.3463 4.8030 4.8937
|
||||
|
||||
k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
|
||||
|
||||
-5.2199 -3.3616 -1.3239 -1.3239 -1.1765 -1.1765 1.0748 2.8448
|
||||
2.8448 2.9264 2.9264 3.8680 3.9436 4.8824 5.4538 5.5536
|
||||
|
||||
k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
|
||||
|
||||
-5.4921 -2.4258 -1.3947 -1.3947 -1.2526 -1.2526 -0.1758 3.2968
|
||||
3.2968 3.3719 3.3719 3.6252 3.6975 5.8820 6.1645 6.2328
|
||||
|
||||
k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
|
||||
2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
|
||||
|
||||
k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
||||
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
||||
|
||||
k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512
|
||||
2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
|
||||
|
||||
k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
|
||||
2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
|
||||
|
||||
k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
|
||||
2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
|
||||
|
||||
k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855
|
||||
2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
|
||||
|
||||
k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
|
||||
2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
|
||||
|
||||
k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
|
||||
2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
|
||||
|
||||
k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
|
||||
2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
|
||||
|
||||
k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855
|
||||
2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
|
||||
|
||||
k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
|
||||
2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
|
||||
|
||||
k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
|
||||
2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
|
||||
|
||||
k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512
|
||||
2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
|
||||
|
||||
k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
||||
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
||||
|
||||
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
|
||||
2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
|
||||
|
||||
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
||||
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
||||
|
||||
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512
|
||||
2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
|
||||
|
||||
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
|
||||
2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
|
||||
|
||||
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
|
||||
2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
|
||||
|
||||
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855
|
||||
2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
|
||||
|
||||
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
|
||||
2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
|
||||
|
||||
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6086 -3.2588 -3.2588 -2.2018 -0.3647 0.9165 0.9165 1.9568
|
||||
2.7082 2.8312 2.8312 4.0393 4.0933 4.0933 4.3806 6.0009
|
||||
|
||||
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5205 -3.2124 -3.2124 -2.4138 -0.3132 0.6021 0.6021 2.1007
|
||||
2.3094 3.0594 3.0594 4.2861 4.2861 4.4533 4.6761 5.8906
|
||||
|
||||
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2705 -3.0947 -3.0947 -2.8716 -0.2001 0.0450 0.0450 1.2651
|
||||
3.2205 3.4647 3.4647 4.6456 4.6456 4.6529 5.4185 5.6264
|
||||
|
||||
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.8709 -3.4156 -2.9831 -2.9831 -0.3328 -0.3328 0.1381 0.5269
|
||||
3.7372 3.7372 4.2883 4.8511 4.8511 4.9583 5.2746 5.3385
|
||||
|
||||
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9129 -3.3509 -2.9818 -2.9817 -0.3406 -0.3406 -0.0488 0.6867
|
||||
3.7975 3.7976 4.4500 4.7977 4.7977 4.9192 5.1656 5.3260
|
||||
|
||||
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2956 -3.0923 -3.0923 -2.7820 -0.4136 0.0230 0.0230 1.4042
|
||||
3.3693 3.6144 3.6144 4.5134 4.5134 4.6275 5.2581 5.6807
|
||||
|
||||
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5322 -3.2108 -3.2108 -2.3304 -0.4978 0.5731 0.5731 2.2163
|
||||
2.4226 3.1950 3.1950 4.1748 4.1748 4.4409 4.5530 5.9277
|
||||
|
||||
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6194 -3.2300 -3.2300 -2.2786 -0.2265 0.7894 0.7894 1.9829
|
||||
2.8473 2.8473 2.8583 4.0036 4.1981 4.1981 4.2902 5.8396
|
||||
|
||||
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
||||
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
||||
|
||||
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
||||
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
||||
|
||||
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
||||
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
||||
|
||||
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
||||
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
||||
|
||||
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
||||
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
||||
|
||||
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
||||
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
||||
|
||||
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
||||
|
||||
-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
|
||||
2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
|
||||
|
||||
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
||||
|
||||
-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
|
||||
2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
|
||||
|
||||
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855
|
||||
2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
|
||||
|
||||
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
|
||||
2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
|
||||
|
||||
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
|
||||
2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
|
||||
|
||||
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512
|
||||
2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
|
||||
|
||||
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
||||
|
||||
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
||||
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
||||
|
||||
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6194 -3.2300 -3.2300 -2.2786 -0.2265 0.7894 0.7894 1.9829
|
||||
2.8473 2.8473 2.8583 4.0036 4.1981 4.1981 4.2902 5.8396
|
||||
|
||||
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
||||
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
||||
|
||||
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
||||
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
||||
|
||||
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
||||
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
||||
|
||||
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
||||
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
||||
|
||||
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
||||
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
||||
|
||||
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
||||
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
||||
|
||||
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
||||
|
||||
-4.6086 -3.2588 -3.2588 -2.2018 -0.3647 0.9165 0.9165 1.9568
|
||||
2.7082 2.8312 2.8312 4.0393 4.0933 4.0933 4.3806 6.0009
|
||||
|
||||
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5322 -3.2108 -3.2108 -2.3304 -0.4978 0.5731 0.5731 2.2163
|
||||
2.4226 3.1950 3.1950 4.1748 4.1748 4.4409 4.5530 5.9277
|
||||
|
||||
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2956 -3.0923 -3.0923 -2.7820 -0.4136 0.0230 0.0230 1.4042
|
||||
3.3693 3.6144 3.6144 4.5134 4.5134 4.6275 5.2581 5.6807
|
||||
|
||||
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.9129 -3.3509 -2.9818 -2.9817 -0.3406 -0.3406 -0.0488 0.6867
|
||||
3.7975 3.7976 4.4500 4.7977 4.7977 4.9192 5.1656 5.3260
|
||||
|
||||
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
||||
|
||||
-3.8709 -3.4156 -2.9831 -2.9831 -0.3328 -0.3328 0.1381 0.5269
|
||||
3.7372 3.7372 4.2883 4.8511 4.8511 4.9583 5.2746 5.3385
|
||||
|
||||
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
||||
|
||||
-4.2705 -3.0947 -3.0947 -2.8716 -0.2001 0.0450 0.0450 1.2651
|
||||
3.2205 3.4647 3.4647 4.6456 4.6456 4.6529 5.4185 5.6264
|
||||
|
||||
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
||||
|
||||
-4.5205 -3.2124 -3.2124 -2.4138 -0.3132 0.6021 0.6021 2.1007
|
||||
2.3094 3.0594 3.0594 4.2861 4.2861 4.4533 4.6761 5.8906
|
||||
|
||||
highest occupied level (ev): 6.5964
|
||||
|
||||
! total energy = -63.06608608 Ry
|
||||
Harris-Foulkes estimate = -62.94998126 Ry
|
||||
estimated scf accuracy < 3.5E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 19.82915905 Ry
|
||||
hartree contribution = 4.30389001 Ry
|
||||
xc contribution = -19.35649344 Ry
|
||||
ewald contribution = -67.72653689 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = -0.01260735 -0.01260561 -0.01251805
|
||||
atom 2 type 1 force = -0.01260580 -0.01260761 -0.01251813
|
||||
atom 3 type 1 force = -0.01260596 -0.01260572 -0.01251741
|
||||
atom 4 type 1 force = -0.01260728 -0.01260747 -0.01251744
|
||||
atom 5 type 1 force = 0.01260744 0.01260735 0.01251796
|
||||
atom 6 type 1 force = 0.01260577 0.01260584 0.01251797
|
||||
atom 7 type 1 force = 0.01260567 0.01260749 0.01251762
|
||||
atom 8 type 1 force = 0.01260752 0.01260573 0.01251749
|
||||
|
||||
Total force = 0.061615 Total SCF correction = 0.000038
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= 46.70
|
||||
0.00032299 0.00006771 0.00006799 47.51 9.96 10.00
|
||||
0.00006771 0.00032299 0.00006799 9.96 47.51 10.00
|
||||
0.00006799 0.00006799 0.00030635 10.00 10.00 45.07
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.20s CPU 0.21s WALL ( 1 calls)
|
||||
electrons : 57.66s CPU 60.79s WALL ( 1 calls)
|
||||
forces : 0.36s CPU 0.36s WALL ( 1 calls)
|
||||
stress : 1.15s CPU 1.16s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.12s CPU 0.12s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 42.14s CPU 42.69s WALL ( 15 calls)
|
||||
sum_band : 1.79s CPU 1.80s WALL ( 5 calls)
|
||||
v_of_rho : 0.10s CPU 0.10s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 1.10s CPU 1.06s WALL ( 1386 calls)
|
||||
cegterg : 38.99s CPU 39.22s WALL ( 945 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 30.98s CPU 30.91s WALL ( 2075 calls)
|
||||
g_psi : 1.03s CPU 1.04s WALL ( 1130 calls)
|
||||
cdiaghg : 0.88s CPU 0.97s WALL ( 1697 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 2.53s CPU 2.53s WALL ( 2075 calls)
|
||||
|
||||
General routines
|
||||
calbec : 2.53s CPU 2.58s WALL ( 2390 calls)
|
||||
fft : 0.03s CPU 0.03s WALL ( 63 calls)
|
||||
fftw : 15.52s CPU 15.53s WALL ( 66452 calls)
|
||||
davcio : 0.01s CPU 0.02s WALL ( 126 calls)
|
||||
|
||||
|
||||
Electric-field routines
|
||||
h_epsi_set : 11.76s CPU 14.34s WALL ( 15 calls)
|
||||
h_epsi_apply : 8.82s CPU 8.65s WALL ( 2075 calls)
|
||||
c_phase_fiel : 1.86s CPU 1.87s WALL ( 4 calls)
|
||||
|
||||
PWSCF : 0m59.48s CPU 1m 2.67s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:45: 2 2Dec2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,20 +0,0 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
tstress=.true.
|
||||
/
|
||||
&system
|
||||
ibrav=2, celldm(1) =10.20,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc=12.0
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Si 1-1 0/2 (1+1)*0
|
||||
Si 1/4 2*(1/8) 1/(2/(1/2))
|
||||
K_POINTS
|
||||
2
|
||||
0.250000 0.250000 0.250000 1.00
|
||||
0.250000 0.250000 0.750000 3.00
|
||||
|
|
@ -1,24 +0,0 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
/
|
||||
&system
|
||||
ibrav=1,
|
||||
celldm(1)=10.0,
|
||||
nat=1,
|
||||
ntyp=1,
|
||||
nbnd=6,
|
||||
ecutwfc=25.0,
|
||||
ecutrho=200.0,
|
||||
occupations='from_input',
|
||||
/
|
||||
&electrons
|
||||
mixing_beta=0.25,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 15.99994 O.pz-rrkjus.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
O 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS {gamma}
|
||||
OCCUPATIONS
|
||||
2 4/3 1+1/3 (1+2/2*3)/3 3*0 1-1
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue