mirror of https://gitlab.com/QEF/q-e.git
- more on cp checks
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5873 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni
parent
26de33c06e
commit
8a9595b666
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@ -47,7 +47,7 @@ TESTDIR=`pwd`
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if test $# = 0
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then
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files=`/bin/ls *.in`
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files=`/bin/ls *.in1`
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else
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files=`/bin/ls $*| grep "\.in$"`
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fi
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@ -102,24 +102,24 @@ check_neb () {
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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_scf () {
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check_cp () {
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# get reference total energy (cut to 6 significant digits)
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e0=`grep "total energy =" $1.ref | tail -1 | awk '{printf "%12.6f\n", $5}'`
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e0=`grep "total energy =" $1.ref$2 | tail -1 | awk '{printf "%12.6f\n", $5}'`
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# get reference number for stress
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s0=`grep -A 3 "Total stress" si-vbc-lda.ref | tail -3 | tr '\n' ' '`
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s0=`grep -A 3 "Total stress" $1.ref$2 | tail -3 | tr '\n' ' '`
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#
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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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e1=`grep "total energy =" $1.out | tail -1 | awk '{printf "%12.6f\n", $5}'`
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s1=`grep -A 3 "Total stress" si-vbc-lda.ref | tail -3 | tr '\n' ' '`
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e1=`grep "total energy =" $1.out$2 | tail -1 | awk '{printf "%12.6f\n", $5}'`
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s1=`grep -A 3 "Total stress" $1.out$2 | tail -3 | tr '\n' ' '`
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#
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if test "$e1" = "$e0"
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then
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if test "$s1" = "$s0"
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then
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$ECHO "passed"
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$ECHO " $2 passed"
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fi
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fi
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if test "$e1" != "$e0"
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@ -133,64 +133,14 @@ check_scf () {
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$ECHO "Reference: $s0, You got: $s1"
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fi
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}
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########################################################################
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# function to test nscf calculations - usage: check_nscf "file prefix" "number"
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########################################################################
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check_nscf () {
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# get reference Fermi energy
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ef0=`grep Fermi $1.ref$2 | awk '{print $5}'`
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# get reference HOMO and LUMO
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eh0=`grep "highest occupied" $1.ref$2 | awk '{print $7}'`
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el0=`grep "highest occupied" $1.ref$2 | awk '{print $8}'`
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# get total polarization (for Berry's phase calculation)
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tf0=`grep " P = " $1.ref$2 | head -1 | awk '{printf "%7.5f", $3}'`
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#
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ef1=`grep Fermi $name.out$n | awk '{print $5}'`
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eh1=`grep "highest occupied" $1.out$2 | awk '{print $7}'`
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el1=`grep "highest occupied" $1.out$2 | awk '{print $8}'`
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tf1=`grep " P = " $1.out$2 | head -1 | awk '{printf "%7.5f", $3}'`
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#
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if test "$ef1" = "$ef0"
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then
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if test "$eh1" = "$eh0"
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then
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if test "$el1" = "$el0"
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then
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if test "$tf1" = "$tf0"
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then
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$ECHO "passed"
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fi
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fi
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fi
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fi
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if test "$ef1" != "$ef0"
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then
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$ECHO "discrepancy in Fermi energy detected"
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$ECHO "Reference: $ef0, You got: $ef1"
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fi
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if test "$eh1" != "$eh0"
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then
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$ECHO "discrepancy in HOMO detected"
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$ECHO "Reference: $eh0, You got: $eh1"
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fi
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if test "$el1" != "$el0"
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then
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$ECHO "discrepancy in LUMO detected"
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$ECHO "Reference: $el0, You got: $el1"
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fi
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if test "$tf1" != "$tf0"
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then
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$ECHO "discrepancy in polarization detected"
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$ECHO "Reference: $tf0, You got: $tf1"
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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 time' $1.ref | sed 's/m /m0/' > $1.tmp
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grep 'wall time' $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 $6
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tref=`awk '/wall time/ \
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{ str = $6; h = m = s = 0;
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@ -201,7 +151,7 @@ get_times () {
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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 time' $1.out | sed 's/m /m0/' > $1.tmp
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grep 'wall time' $1.out$2 | sed 's/m /m0/' > $1.tmp
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tout=`awk '/wall time/ \
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{ str = $6; h = m = s = 0;
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if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
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@ -218,77 +168,63 @@ get_times () {
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for file in $files
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do
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name=`basename $file .in`
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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 $ESPRESSO_TMPDIR
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$PARA_PREFIX $ESPRESSO_ROOT/bin/cp.x $PARA_POSTFIX < $TESTDIR/$name.in \
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> $TESTDIR/$name.out
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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, Output: $name.out, Reference: $name.ref"
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$ECHO "Aborting"
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exit 1
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fi
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#
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cd $TESTDIR
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###
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if test -f $name.ref ; then
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# reference file exists
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if grep 'neb: convergence achieved' $name.ref > /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_scf $name
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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 $name
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#
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else
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$ECHO "not checked, reference file not available "
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fi
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steps=""
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#
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# now check subsequent non-scf step if required
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# look for $name.in2
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n=2
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if test -f $name.in$n; then
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$ECHO "Checking $name, step $n ...\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 $ESPRESSO_TMPDIR
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$PARA_PREFIX $ESPRESSO_ROOT/bin/pw.x $PARA_POSTFIX < $TESTDIR/$name.in$n \
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> $TESTDIR/$name.out$n
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if test $? != 0; then
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for i in 1 2 3 4
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do
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if test -f $TESTDIR/$name.in$i ; then
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$ECHO ".$i.\c"
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steps=`echo $steps $i`
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$PARA_PREFIX $ESPRESSO_ROOT/bin/cp.x $PARA_POSTFIX < $TESTDIR/$name.in$i \
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> $TESTDIR/$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: $name.in$n, Output: $name.out$n, Reference: $name.ref$n"
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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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#
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cd $TESTDIR
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###
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if test -f $name.ref$n ; then
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# reference file exists
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check_nscf $name $n
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# extract wall time statistics
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get_times $name
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else
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$ECHO "not checked, reference file not available "
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fi
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fi
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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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@ -1,5 +1,5 @@
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&CONTROL
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title = ' Silicon bhs',
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title = ' Silicon vbc',
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calculation = 'cp',
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restart_mode = 'from_scratch',
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ndr = 50,
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@ -41,20 +41,13 @@
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electron_dynamics = 'damp',
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electron_damping = 0.1,
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electron_velocities = 'zero',
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electron_temperature = 'not_controlled',
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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_temperature = 'not_controlled'
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/
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#&CELL
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# cell_dynamics = 'none',
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# cell_velocities = 'zero',
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# press = 0.0d0
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#/
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ATOMIC_SPECIES
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Si 28.08 Si.pz-vbc.UPF
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@ -0,0 +1,65 @@
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&CONTROL
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title = ' Silicon vbc',
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calculation = 'cp',
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restart_mode = 'restart',
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ndr = 50,
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ndw = 50,
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nstep = 50,
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iprint = 50,
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isave = 50,
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tstress = .TRUE.,
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tprnfor = .TRUE.,
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dt = 12.0d0,
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etot_conv_thr = 1.d-10,
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prefix = 'si'
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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) = 10.6,
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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 = 8,
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ntyp = 1,
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nbnd = 16,
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nelec = 32,
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ecutwfc = 16.0,
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ecfixed = 12.0,
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qcutz = 12.0,
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q2sigma = 4.0,
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nr1b= 12, nr2b = 12, nr3b = 12,
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/
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&ELECTRONS
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emass = 800.d0,
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emass_cutoff = 2.0d0,
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orthogonalization = 'ortho',
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electron_dynamics = 'damp',
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electron_damping = 0.1,
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electron_velocities = 'zero',
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/
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&IONS
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ion_dynamics = 'none',
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tranp(1) = .true.
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amprp(1) = 0.1
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ion_radius(1) = 0.8d0,
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/
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ATOMIC_SPECIES
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Si 28.08 Si.pz-vbc.UPF
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ATOMIC_POSITIONS (crystal)
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Si 0.00000 0.00000 0.00000
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Si 0.00000 0.50000 0.50000
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Si 0.50000 0.00000 0.50000
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Si 0.50000 0.50000 0.00000
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Si 0.25000 0.25000 0.25000
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Si 0.25000 0.75000 0.75000
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Si 0.75000 0.25000 0.75000
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Si 0.75000 0.75000 0.25000
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|
|
@ -0,0 +1,62 @@
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&CONTROL
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title = ' Silicon vbc',
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calculation = 'cp',
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restart_mode = 'restart',
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ndr = 50,
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ndw = 50,
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nstep = 1000,
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||||
iprint = 100,
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isave = 1000,
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||||
tstress = .TRUE.,
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tprnfor = .TRUE.,
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dt = 10.0d0,
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etot_conv_thr = 1.d-10,
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prefix = 'si'
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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) = 10.6,
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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 = 8,
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ntyp = 1,
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||||
nbnd = 16,
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nelec = 32,
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||||
ecutwfc = 16.0,
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||||
ecfixed = 12.0,
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||||
qcutz = 12.0,
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q2sigma = 4.0,
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nr1b= 12, nr2b = 12, nr3b = 12,
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/
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||||
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&ELECTRONS
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emass = 800.d0,
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||||
emass_cutoff = 2.0d0,
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orthogonalization = 'ortho',
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electron_dynamics = 'verlet',
|
||||
electron_velocities = 'zero',
|
||||
/
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||||
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||||
&IONS
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||||
ion_dynamics = 'verlet',
|
||||
ion_radius(1) = 0.8d0,
|
||||
ion_velocities = 'zero',
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
Si 28.08 Si.pz-vbc.UPF
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||||
|
||||
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
|
||||
|
|
@ -0,0 +1,438 @@
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=------------------------------------------------------------------------------=
|
||||
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||||
CP: variable-cell Car-Parrinello molecular dynamics
|
||||
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
|
||||
|
||||
Version: 4.1 - Sun Aug 30 09:32:06 CEST 2009
|
||||
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
|
||||
Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
|
||||
Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
|
||||
This run was started on: 23:49:22 30Aug2009
|
||||
|
||||
Serial Build
|
||||
|
||||
Job Title: Silicon vbc
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/scratch_local/acv0/espresso-serial/pseudo/Si.pz-vbc.UPF
|
||||
file type is 20: UPF
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Warning: electron_velocities keyword has no effect
|
||||
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 [GPa]
|
||||
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
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||||
|
||||
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 2560
|
||||
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 = 0.1000 , 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 (1100)
|
||||
|
||||
|
||||
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: iprsta = 2
|
||||
|
||||
|
||||
|
||||
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
|
||||
|
||||
Stick Mesh
|
||||
----------
|
||||
nst = 289, nstw = 73, nsts = 289
|
||||
n.st n.stw n.sts n.g n.gw n.gs
|
||||
min 577 145 577 10395 1309 10395
|
||||
max 577 145 577 10395 1309 10395
|
||||
577 145 577 10395 1309 10395
|
||||
|
||||
|
||||
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 ( nnrx ) = 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 ( nnrx ) = 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 ( nnrx ) = 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(ngmt) MinLocal MaxLocal Average
|
||||
5198 5198 5198 5198.00
|
||||
Smooth Mesh
|
||||
Global(ngst) MinLocal MaxLocal Average
|
||||
5198 5198 5198 5198.00
|
||||
Wave function Mesh
|
||||
Global(ngwt) MinLocal MaxLocal Average
|
||||
655 655 655 655.00
|
||||
|
||||
Small box Mesh
|
||||
ngb = 448 not distributed to processors
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
|
||||
Scaled positions from standard input
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.500000E+00 0.500000E+00
|
||||
Si 0.500000E+00 0.000000E+00 0.500000E+00
|
||||
Si 0.500000E+00 0.500000E+00 0.000000E+00
|
||||
Si 0.250000E+00 0.250000E+00 0.250000E+00
|
||||
Si 0.250000E+00 0.750000E+00 0.750000E+00
|
||||
Si 0.750000E+00 0.250000E+00 0.750000E+00
|
||||
Si 0.750000E+00 0.750000E+00 0.250000E+00
|
||||
ibrav = 14 cell parameters
|
||||
|
||||
10.60000 0.00000 0.00000
|
||||
0.00000 10.60000 0.00000
|
||||
0.00000 0.00000 10.60000
|
||||
|
||||
|
||||
|
||||
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: /scratch_local/acv0/espresso-serial/tmp//si_50.save
|
||||
restart file read in 0.025 sec.
|
||||
|
||||
nprint_nfi= -2
|
||||
nprint_nfi= 200
|
||||
|
||||
|
||||
Randomization of SCALED ionic coordinates
|
||||
Species 1 atoms = 8
|
||||
Old Positions New Positions
|
||||
0.000000 0.000000 0.000000 -0.001316 -0.001316 -0.001316
|
||||
0.000000 0.500000 0.500000 -0.001836 0.498164 0.498164
|
||||
0.500000 0.000000 0.500000 0.504084 0.004084 0.504084
|
||||
0.500000 0.500000 0.000000 0.502162 0.502162 0.002162
|
||||
0.250000 0.250000 0.250000 0.250485 0.250485 0.250485
|
||||
0.250000 0.750000 0.750000 0.249564 0.749564 0.749564
|
||||
0.750000 0.250000 0.750000 0.746402 0.246402 0.746402
|
||||
0.750000 0.750000 0.250000 0.750534 0.750534 0.250534
|
||||
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 0.00119 0.0 0.0 -31.14343 -31.14343 -31.14343 -31.14224 0.0000 0.0000 0.0000 0.0000
|
||||
202 0.00390 0.0 0.0 -31.14785 -31.14785 -31.14785 -31.14395 0.0000 0.0000 0.0000 0.0000
|
||||
203 0.00530 0.0 0.0 -31.15151 -31.15151 -31.15151 -31.14621 0.0000 0.0000 0.0000 0.0000
|
||||
204 0.00390 0.0 0.0 -31.15175 -31.15175 -31.15175 -31.14785 0.0000 0.0000 0.0000 0.0000
|
||||
205 0.00173 0.0 0.0 -31.15033 -31.15033 -31.15033 -31.14860 0.0000 0.0000 0.0000 0.0000
|
||||
206 0.00087 0.0 0.0 -31.14990 -31.14990 -31.14990 -31.14903 0.0000 0.0000 0.0000 0.0000
|
||||
207 0.00125 0.0 0.0 -31.15087 -31.15087 -31.15087 -31.14962 0.0000 0.0000 0.0000 0.0000
|
||||
208 0.00161 0.0 0.0 -31.15194 -31.15194 -31.15194 -31.15033 0.0000 0.0000 0.0000 0.0000
|
||||
209 0.00132 0.0 0.0 -31.15220 -31.15220 -31.15220 -31.15088 0.0000 0.0000 0.0000 0.0000
|
||||
210 0.00077 0.0 0.0 -31.15198 -31.15198 -31.15198 -31.15121 0.0000 0.0000 0.0000 0.0000
|
||||
211 0.00050 0.0 0.0 -31.15194 -31.15194 -31.15194 -31.15144 0.0000 0.0000 0.0000 0.0000
|
||||
212 0.00053 0.0 0.0 -31.15221 -31.15221 -31.15221 -31.15168 0.0000 0.0000 0.0000 0.0000
|
||||
213 0.00055 0.0 0.0 -31.15248 -31.15248 -31.15248 -31.15193 0.0000 0.0000 0.0000 0.0000
|
||||
214 0.00042 0.0 0.0 -31.15253 -31.15253 -31.15253 -31.15211 0.0000 0.0000 0.0000 0.0000
|
||||
215 0.00026 0.0 0.0 -31.15249 -31.15249 -31.15249 -31.15222 0.0000 0.0000 0.0000 0.0000
|
||||
216 0.00020 0.0 0.0 -31.15251 -31.15251 -31.15251 -31.15231 0.0000 0.0000 0.0000 0.0000
|
||||
217 0.00021 0.0 0.0 -31.15261 -31.15261 -31.15261 -31.15241 0.0000 0.0000 0.0000 0.0000
|
||||
218 0.00020 0.0 0.0 -31.15270 -31.15270 -31.15270 -31.15250 0.0000 0.0000 0.0000 0.0000
|
||||
219 0.00016 0.0 0.0 -31.15272 -31.15272 -31.15272 -31.15256 0.0000 0.0000 0.0000 0.0000
|
||||
220 0.00011 0.0 0.0 -31.15272 -31.15272 -31.15272 -31.15261 0.0000 0.0000 0.0000 0.0000
|
||||
221 0.00009 0.0 0.0 -31.15274 -31.15274 -31.15274 -31.15265 0.0000 0.0000 0.0000 0.0000
|
||||
222 0.00009 0.0 0.0 -31.15278 -31.15278 -31.15278 -31.15269 0.0000 0.0000 0.0000 0.0000
|
||||
223 0.00008 0.0 0.0 -31.15281 -31.15281 -31.15281 -31.15273 0.0000 0.0000 0.0000 0.0000
|
||||
224 0.00006 0.0 0.0 -31.15281 -31.15281 -31.15281 -31.15275 0.0000 0.0000 0.0000 0.0000
|
||||
225 0.00004 0.0 0.0 -31.15281 -31.15281 -31.15281 -31.15277 0.0000 0.0000 0.0000 0.0000
|
||||
226 0.00004 0.0 0.0 -31.15282 -31.15282 -31.15282 -31.15279 0.0000 0.0000 0.0000 0.0000
|
||||
227 0.00003 0.0 0.0 -31.15284 -31.15284 -31.15284 -31.15280 0.0000 0.0000 0.0000 0.0000
|
||||
228 0.00003 0.0 0.0 -31.15284 -31.15284 -31.15284 -31.15282 0.0000 0.0000 0.0000 0.0000
|
||||
229 0.00002 0.0 0.0 -31.15285 -31.15285 -31.15285 -31.15282 0.0000 0.0000 0.0000 0.0000
|
||||
230 0.00002 0.0 0.0 -31.15285 -31.15285 -31.15285 -31.15283 0.0000 0.0000 0.0000 0.0000
|
||||
231 0.00001 0.0 0.0 -31.15285 -31.15285 -31.15285 -31.15284 0.0000 0.0000 0.0000 0.0000
|
||||
232 0.00001 0.0 0.0 -31.15286 -31.15286 -31.15286 -31.15284 0.0000 0.0000 0.0000 0.0000
|
||||
233 0.00001 0.0 0.0 -31.15286 -31.15286 -31.15286 -31.15285 0.0000 0.0000 0.0000 0.0000
|
||||
234 0.00001 0.0 0.0 -31.15286 -31.15286 -31.15286 -31.15285 0.0000 0.0000 0.0000 0.0000
|
||||
235 0.00001 0.0 0.0 -31.15286 -31.15286 -31.15286 -31.15285 0.0000 0.0000 0.0000 0.0000
|
||||
236 0.00001 0.0 0.0 -31.15286 -31.15286 -31.15286 -31.15286 0.0000 0.0000 0.0000 0.0000
|
||||
237 0.00000 0.0 0.0 -31.15286 -31.15286 -31.15286 -31.15286 0.0000 0.0000 0.0000 0.0000
|
||||
238 0.00000 0.0 0.0 -31.15286 -31.15286 -31.15286 -31.15286 0.0000 0.0000 0.0000 0.0000
|
||||
239 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15286 0.0000 0.0000 0.0000 0.0000
|
||||
240 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15286 0.0000 0.0000 0.0000 0.0000
|
||||
241 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15286 0.0000 0.0000 0.0000 0.0000
|
||||
242 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15286 0.0000 0.0000 0.0000 0.0000
|
||||
243 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
|
||||
244 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
|
||||
245 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
|
||||
246 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
|
||||
247 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
|
||||
248 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
|
||||
249 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 250
|
||||
|
||||
from rhoofr: total integrated electronic density
|
||||
in g-space = 32.000000 in r-space = 32.000000
|
||||
|
||||
|
||||
total energy = -31.15287 Hartree a.u.
|
||||
kinetic energy = 12.29601 Hartree a.u.
|
||||
electrostatic energy = -38.46083 Hartree a.u.
|
||||
esr = 0.00000 Hartree a.u.
|
||||
eself = 63.83076 Hartree a.u.
|
||||
pseudopotential energy = -3.03738 Hartree a.u.
|
||||
n-l pseudopotential energy = 7.53757 Hartree a.u.
|
||||
exchange-correlation energy = -9.48824 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-7.26 -3.58 -3.44 -3.43 -3.41 -3.37 -3.35 1.17 1.24 1.25
|
||||
1.26 1.26 1.27 3.91 4.03 4.03
|
||||
|
||||
Allocated memory (kb) = 8532
|
||||
|
||||
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)
|
||||
-0.79636432 0.26786546 0.26600314
|
||||
0.26786546 -0.76003941 0.26236010
|
||||
0.26600370 0.26236032 -0.76643407
|
||||
ATOMIC_POSITIONS
|
||||
Si -0.139478E-01 -0.139478E-01 -0.139478E-01
|
||||
Si -0.194648E-01 0.528054E+01 0.528054E+01
|
||||
Si 0.534329E+01 0.432858E-01 0.534329E+01
|
||||
Si 0.532292E+01 0.532292E+01 0.229173E-01
|
||||
Si 0.265514E+01 0.265514E+01 0.265514E+01
|
||||
Si 0.264538E+01 0.794538E+01 0.794538E+01
|
||||
Si 0.791186E+01 0.261186E+01 0.791186E+01
|
||||
Si 0.795566E+01 0.795566E+01 0.265566E+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 0.604055E-05 0.375522E-03 -0.114443E-02
|
||||
Si -0.531917E-03 -0.114699E-02 0.344546E-03
|
||||
Si -0.814200E-02 -0.739377E-02 -0.690948E-02
|
||||
Si -0.240027E-02 -0.260952E-02 -0.313583E-02
|
||||
Si 0.170578E-02 -0.423054E-03 -0.319615E-03
|
||||
Si 0.173206E-02 0.119343E-03 0.552157E-04
|
||||
Si 0.633511E-02 0.778415E-02 0.821986E-02
|
||||
Si 0.129541E-02 0.329569E-02 0.289250E-02
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0017
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
250 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: /scratch_local/acv0/espresso-serial/tmp//si_50.save
|
||||
restart file written in 0.051 sec.
|
||||
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accomulated this run
|
||||
ekinc : 0.58843 0.00051 (AU)
|
||||
ekin : 12.96700 12.29695 (AU)
|
||||
epot : -50.80683 -50.98692 (AU)
|
||||
total energy : -30.28452 -31.15224 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -30.28452 -31.15224 (AU)
|
||||
econs : -30.28452 -31.15224 (AU)
|
||||
pressure : 12.43143 -0.76045 (Gpa)
|
||||
volume : 1191.01600 1191.01600 (AU)
|
||||
|
||||
|
||||
initialize : 0.43s CPU
|
||||
total_time : 2.16s CPU ( 50 calls, 0.043 s avg)
|
||||
formf : 0.05s CPU
|
||||
rhoofr : 0.54s CPU ( 50 calls, 0.011 s avg)
|
||||
vofrho : 0.55s CPU ( 50 calls, 0.011 s avg)
|
||||
dforce : 0.63s CPU ( 400 calls, 0.002 s avg)
|
||||
calphi : 0.01s CPU ( 50 calls, 0.000 s avg)
|
||||
ortho : 0.05s CPU ( 50 calls, 0.001 s avg)
|
||||
ortho_iter : 0.01s CPU ( 50 calls, 0.000 s avg)
|
||||
rsg : 0.01s CPU ( 50 calls, 0.000 s avg)
|
||||
rhoset : 0.01s CPU ( 50 calls, 0.000 s avg)
|
||||
updatc : 0.01s CPU ( 50 calls, 0.000 s avg)
|
||||
newd : 0.00s CPU ( 50 calls, 0.000 s avg)
|
||||
calbec : 0.02s CPU ( 51 calls, 0.000 s avg)
|
||||
prefor : 0.01s CPU ( 51 calls, 0.000 s avg)
|
||||
strucf : 0.00s CPU
|
||||
nlfl : 0.00s CPU ( 50 calls, 0.000 s avg)
|
||||
nlfq : 0.07s CPU ( 50 calls, 0.001 s avg)
|
||||
nlsm1 : 0.02s CPU ( 151 calls, 0.000 s avg)
|
||||
nlsm2 : 0.07s CPU ( 50 calls, 0.001 s avg)
|
||||
fft : 0.16s CPU ( 150 calls, 0.001 s avg)
|
||||
ffts : 0.10s CPU ( 100 calls, 0.001 s avg)
|
||||
fftw : 0.76s CPU ( 1200 calls, 0.001 s avg)
|
||||
|
||||
|
||||
|
||||
CP : 2.63s CPU time, 2.66s wall time
|
||||
|
||||
|
||||
This run was terminated on: 23:49:25 30Aug2009
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
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Reference in New Issue