mirror of https://gitlab.com/QEF/q-e.git
add magnon example on test-suite
This commit is contained in:
Oscar Baseggio
Baseggio
parent
9e3421cfd8
commit
4a2e4930ea
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@ -15,8 +15,10 @@ args=$(echo $fname | awk -F= '{print $NF}')
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scf=$(echo $fname | awk '/pw/{print 1}' )
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scf=$(echo $fname | awk '/pw/{print 1}' )
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turbolancz=$(echo $fname | awk '/tddfpt.in/{print 1}' )
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turbolancz=$(echo $fname | awk '/tddfpt.in/{print 1}' )
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eels=$(echo $fname | awk '/eels.in/{print 1}' )
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eels=$(echo $fname | awk '/eels.in/{print 1}' )
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magnons=$(echo $fname | awk '/magnons.in/{print 1}' )
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turbospec=$(echo $fname | awk '/pp.in/{print 1}' )
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turbospec=$(echo $fname | awk '/pp.in/{print 1}' )
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turbospeceels=$(echo $fname | awk '/pp_eels.in/{print 1}' )
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turbospeceels=$(echo $fname | awk '/pp_eels.in/{print 1}' )
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turbospecmagnons=$(echo $fname | awk '/pp_magnons.in/{print 1}' )
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# SCF
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# SCF
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if [ "$scf" = "1" ]; then
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if [ "$scf" = "1" ]; then
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@ -38,6 +40,11 @@ if [ "$eels" = "1" ]; then
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nblanczos=`grep "Number of Lanczos iterations" $fname | awk '{print $6}'`
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nblanczos=`grep "Number of Lanczos iterations" $fname | awk '{print $6}'`
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fi
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fi
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# turbo_magnons.x
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if [ "$magnons" = "1" ]; then
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nblanczos=`grep "Number of Lanczos iterations" $fname | awk '{print $6}'`
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fi
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# turbo_spectrum.x
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# turbo_spectrum.x
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if [ "$turbospec" = "1" ]; then
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if [ "$turbospec" = "1" ]; then
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rechi=`grep "chi_1_1=" $fname | awk '{print $3}'`
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rechi=`grep "chi_1_1=" $fname | awk '{print $3}'`
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@ -52,6 +59,9 @@ if [ "$turbospeceels" = "1" ]; then
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imeps=`tail -n +2 $fname | awk '{print $5}'`
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imeps=`tail -n +2 $fname | awk '{print $5}'`
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fi
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fi
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if [ "$turbospecmagnons" = "1" ]; then
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imchi=`grep "chi_2_2=" $fname | awk '{print $4}'`
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fi
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if test "$nblanczos" != ""; then
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if test "$nblanczos" != ""; then
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echo nblanczos
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echo nblanczos
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@ -173,6 +173,10 @@ inputs_args = ('CH4.pw.in', '1'), ('CH4.tddfpt.in', '2'), ('CH4.tddfpt_pp.in', '
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program = TDDFPT
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program = TDDFPT
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inputs_args = ('Si.pw.in', '1'), ('Si.tddfpt-eels.in', '5'), ('Si.tddfpt_pp_eels.in', '4')
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inputs_args = ('Si.pw.in', '1'), ('Si.tddfpt-eels.in', '5'), ('Si.tddfpt_pp_eels.in', '4')
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[tddfpt_magnons_fe/]
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program = TDDFPT
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inputs_args = ('Fe.pw.in', '1'), ('Fe.tddfpt-magnons.in', '6'), ('Fe.tddfpt_pp_magnons.in', '7')
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[hp_insulator_us/]
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[hp_insulator_us/]
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program = HP
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program = HP
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inputs_args = ('LiCoO2.scf.in', '1'), ('LiCoO2.hp.in', '3'), ('LiCoO2.scf.in', '2'), ('LiCoO2.hp.in', '4')
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inputs_args = ('LiCoO2.scf.in', '1'), ('LiCoO2.hp.in', '3'), ('LiCoO2.scf.in', '2'), ('LiCoO2.hp.in', '4')
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@ -66,5 +66,25 @@ then
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then
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then
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cat $3
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cat $3
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fi
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fi
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elif [[ "$1" == "6" ]]
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then
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echo "Running TURBO MAGNONS ..."
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echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/turbo_magnons.x ${PARA_SUFFIX} < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/turbo_magnons.x ${PARA_SUFFIX} < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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elif [[ "$1" == "7" ]]
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then
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echo "Running TURBO SPECTRUM MAGNONS ..."
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echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/turbo_spectrum.x ${PARA_SUFFIX} < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/turbo_spectrum.x ${PARA_SUFFIX} < $2 > $3 2> $4
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cp $3 turbo_spectrum.out
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cp *.plot_chi.dat $3
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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fi
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fi
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@ -0,0 +1,35 @@
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&control
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calculation='scf'
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restart_mode='from_scratch',
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title = 'TDDFPT-MAGNONS Example fE (NC PP)'
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outdir='./out',
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prefix='Fe'
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/
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&system
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nosym = .true.
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noinv = .true.
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noncolin = .true.
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lspinorb = .false.
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ibrav = 3
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celldm(1) = 5.406
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nat = 1
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ntyp = 1
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ecutwfc = 20
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occupations = 'smearing'
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smearing = 'gaussian'
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degauss = 0.02
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starting_magnetization(1) = 0.15
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/
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&electrons
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diagonalization = 'david'
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mixing_mode = 'plain'
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mixing_beta = 0.3
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conv_thr = 1.d-12
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electron_maxstep = 200
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/
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ATOMIC_SPECIES
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Fe 55.85 Fe.pbe-nc.UPF
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ATOMIC_POSITIONS alat
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Fe 0.00000000 0.00000000 0.00000000
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K_POINTS automatic
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3 3 3 0 0 0
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@ -0,0 +1,14 @@
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&lr_input
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prefix = 'Fe',
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outdir = './out',
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restart_step = 200,
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restart = .false.
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/
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&lr_control
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itermax = 400,
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q1 = 0.1d0,
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q2 = 0.1d0,
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q3 = 0.0d0,
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pseudo_hermitian = .true.
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b_pol = 2
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/
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@ -0,0 +1,15 @@
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&lr_input
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prefix = 'Fe',
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outdir = './out',
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magnons = .true.,
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itermax0 = 400,
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itermax = 400,
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extrapolation='no',
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epsil = 0.001,
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ipol = 2,
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units = 1,
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start = 0.0d0,
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increment = 0.001d0,
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end = 1.0d0
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/
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@ -0,0 +1,624 @@
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Program PWSCF v.6.7GPU starts on 26May2021 at 16:52:33
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Fixed quantization axis for GGA: 0.000000 0.000000 1.000000
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 129 129 55 959 959 249
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Using Slab Decomposition
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Title:
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TDDFPT-MAGNONS Example fE (NC PP)
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bravais-lattice index = 3
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lattice parameter (alat) = 5.4060 a.u.
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unit-cell volume = 78.9947 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 16.00
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number of Kohn-Sham states= 24
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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scf convergence threshold = 1.0E-12
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.406000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.500000 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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/scratch/obaseggi/q-e-magnons-develop/test-suite/..//pseudo/Fe.pbe-nc.UPF
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MD5 check sum: 3577c309896fe385a3b9fd26c18a4fef
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Pseudo is Norm-conserving + core correction, Zval = 16.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1426 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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atomic species valence mass pseudopotential
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Fe 16.00 55.85000 Fe( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 27 Gaussian smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
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k( 2) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370
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k( 3) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370
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k( 4) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370
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k( 5) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0370370
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k( 6) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0370370
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k( 7) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0370370
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k( 8) = ( 0.3333333 -0.6666667 0.3333333), wk = 0.0370370
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k( 9) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0370370
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k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370
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k( 11) = ( 0.3333333 -0.3333333 0.6666667), wk = 0.0370370
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k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370
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k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370
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k( 14) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0370370
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k( 15) = ( 0.0000000 0.6666667 -0.0000000), wk = 0.0370370
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k( 16) = ( 0.6666667 -0.3333333 0.3333333), wk = 0.0370370
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k( 17) = ( 0.6666667 -0.6666667 0.6666667), wk = 0.0370370
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k( 18) = ( 0.6666667 0.0000000 -0.0000000), wk = 0.0370370
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k( 19) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0370370
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k( 20) = ( -0.3333333 -0.3333333 -0.0000000), wk = 0.0370370
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k( 21) = ( -0.3333333 0.3333333 -0.6666667), wk = 0.0370370
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k( 22) = ( -0.6666667 0.3333333 -0.3333333), wk = 0.0370370
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k( 23) = ( -0.6666667 0.0000000 -0.0000000), wk = 0.0370370
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k( 24) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0370370
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k( 25) = ( 0.0000000 -0.3333333 -0.3333333), wk = 0.0370370
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k( 26) = ( 0.0000000 -0.6666667 -0.0000000), wk = 0.0370370
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k( 27) = ( 0.0000000 0.0000000 -0.6666667), wk = 0.0370370
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Dense grid: 959 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 5.55 MB
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Check: negative core charge= -0.007009
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.9312 (a.u.) for type 1
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Initial potential from superposition of free atoms
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starting charge 15.99961, renormalised to 16.00000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 14.467388 (integrated on a sphere of radius 0.357)
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magnetization : 0.000000 0.000000 2.170108
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magnetization/charge: 0.000000 0.000000 0.150000
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polar coord.: r, theta, phi [deg] : 2.170108 0.000000 360.000000
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==============================================================================
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Starting wfcs are 20 randomized atomic wfcs + 4 random wfcs
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total cpu time spent up to now is 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.6
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total cpu time spent up to now is 0.6 secs
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total energy = -235.75717877 Ry
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estimated scf accuracy < 13.24411368 Ry
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total magnetization = 0.00 0.00 1.04 Bohr mag/cell
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absolute magnetization = 1.04 Bohr mag/cell
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iteration # 2 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.1
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total cpu time spent up to now is 1.0 secs
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total energy = -233.19515721 Ry
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estimated scf accuracy < 4.14228042 Ry
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total magnetization = -0.00 0.00 1.04 Bohr mag/cell
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absolute magnetization = 1.04 Bohr mag/cell
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iteration # 3 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.2
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total cpu time spent up to now is 1.3 secs
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total energy = -233.99387205 Ry
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estimated scf accuracy < 0.24467299 Ry
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total magnetization = -0.00 0.00 1.32 Bohr mag/cell
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absolute magnetization = 1.32 Bohr mag/cell
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||||||
|
|
||||||
|
iteration # 4 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.53E-03, avg # of iterations = 2.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 1.6 secs
|
||||||
|
|
||||||
|
total energy = -233.95008879 Ry
|
||||||
|
estimated scf accuracy < 0.19597410 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.04 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.04 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 5 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.22E-03, avg # of iterations = 2.2
|
||||||
|
|
||||||
|
total cpu time spent up to now is 1.9 secs
|
||||||
|
|
||||||
|
total energy = -233.98519810 Ry
|
||||||
|
estimated scf accuracy < 0.00016817 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.18 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.18 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 6 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.05E-06, avg # of iterations = 3.1
|
||||||
|
|
||||||
|
total cpu time spent up to now is 2.3 secs
|
||||||
|
|
||||||
|
total energy = -233.98527882 Ry
|
||||||
|
estimated scf accuracy < 0.00003640 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.17 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.17 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 2.27E-07, avg # of iterations = 1.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 2.5 secs
|
||||||
|
|
||||||
|
total energy = -233.98529268 Ry
|
||||||
|
estimated scf accuracy < 0.00001341 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.15 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.15 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 8.38E-08, avg # of iterations = 2.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 2.8 secs
|
||||||
|
|
||||||
|
total energy = -233.98529600 Ry
|
||||||
|
estimated scf accuracy < 0.00000592 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.14 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.14 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 3.70E-08, avg # of iterations = 1.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 3.1 secs
|
||||||
|
|
||||||
|
total energy = -233.98530045 Ry
|
||||||
|
estimated scf accuracy < 0.00000575 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.14 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.14 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 3.60E-08, avg # of iterations = 2.2
|
||||||
|
|
||||||
|
total cpu time spent up to now is 3.4 secs
|
||||||
|
|
||||||
|
total energy = -233.98532236 Ry
|
||||||
|
estimated scf accuracy < 0.00000589 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.12 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.12 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 3.60E-08, avg # of iterations = 2.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 3.7 secs
|
||||||
|
|
||||||
|
total energy = -233.98531128 Ry
|
||||||
|
estimated scf accuracy < 0.00000132 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.11 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.11 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 12 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 8.27E-09, avg # of iterations = 2.2
|
||||||
|
|
||||||
|
total cpu time spent up to now is 4.0 secs
|
||||||
|
|
||||||
|
total energy = -233.98532763 Ry
|
||||||
|
estimated scf accuracy < 0.00000011 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.09 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.09 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 13 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 7.18E-10, avg # of iterations = 2.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 4.3 secs
|
||||||
|
|
||||||
|
total energy = -233.98532767 Ry
|
||||||
|
estimated scf accuracy < 0.00000024 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.09 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.09 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 14 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 7.18E-10, avg # of iterations = 2.1
|
||||||
|
|
||||||
|
total cpu time spent up to now is 4.6 secs
|
||||||
|
|
||||||
|
total energy = -233.98532784 Ry
|
||||||
|
estimated scf accuracy < 0.00000004 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.09 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.09 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 15 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 2.61E-10, avg # of iterations = 2.1
|
||||||
|
|
||||||
|
total cpu time spent up to now is 4.8 secs
|
||||||
|
|
||||||
|
total energy = -233.98532787 Ry
|
||||||
|
estimated scf accuracy < 6.5E-09 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.09 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.09 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 16 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 4.08E-11, avg # of iterations = 2.4
|
||||||
|
|
||||||
|
total cpu time spent up to now is 5.1 secs
|
||||||
|
|
||||||
|
total energy = -233.98532784 Ry
|
||||||
|
estimated scf accuracy < 4.3E-09 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.09 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.09 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 17 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 2.69E-11, avg # of iterations = 2.4
|
||||||
|
|
||||||
|
total cpu time spent up to now is 5.4 secs
|
||||||
|
|
||||||
|
total energy = -233.98532788 Ry
|
||||||
|
estimated scf accuracy < 7.7E-10 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.09 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.09 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 18 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 4.79E-12, avg # of iterations = 2.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 5.8 secs
|
||||||
|
|
||||||
|
total energy = -233.98532789 Ry
|
||||||
|
estimated scf accuracy < 2.0E-10 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.09 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.09 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 19 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.25E-12, avg # of iterations = 2.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 6.1 secs
|
||||||
|
|
||||||
|
total energy = -233.98532789 Ry
|
||||||
|
estimated scf accuracy < 3.0E-12 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.09 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.09 Bohr mag/cell
|
||||||
|
|
||||||
|
iteration # 20 ecut= 20.00 Ry beta= 0.30
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.00E-13, avg # of iterations = 2.0
|
||||||
|
|
||||||
|
==============================================================================
|
||||||
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||||
|
charge : 13.647236 (integrated on a sphere of radius 0.357)
|
||||||
|
magnetization : -0.000047 0.000182 1.020683
|
||||||
|
magnetization/charge: -0.000003 0.000013 0.074790
|
||||||
|
polar coord.: r, theta, phi [deg] : 1.020684 0.010549 104.483331
|
||||||
|
|
||||||
|
==============================================================================
|
||||||
|
|
||||||
|
total cpu time spent up to now is 6.3 secs
|
||||||
|
|
||||||
|
End of self-consistent calculation
|
||||||
|
|
||||||
|
k = 0.0000 0.0000 0.0000 ( 135 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7628-106.2769 -56.0105 -56.0105 -56.0105 -55.2434 -55.2434 -55.2434
|
||||||
|
9.9904 10.4399 18.9800 18.9800 18.9800 19.9373 19.9373 19.9373
|
||||||
|
24.6811 24.6811 26.1257 26.1257 45.1486 45.1486 45.1486 45.4269
|
||||||
|
|
||||||
|
k = 0.0000-0.3333 0.3333 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0620 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k = 0.0000 0.3333-0.3333 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0620 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k =-0.3333 0.3333 0.0000 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0620 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k =-0.3333 0.0000 0.3333 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0621 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k =-0.3333 0.6667-0.3333 ( 122 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7593-106.2745 -54.3057 -53.5126 -52.3416 -52.3416 -51.5145 -51.5145
|
||||||
|
17.9783 18.7367 19.8312 19.8312 20.5789 20.5789 25.2485 25.2485
|
||||||
|
26.4883 26.4883 27.5874 28.4279 33.0672 33.0672 33.9507 33.9507
|
||||||
|
|
||||||
|
k = 0.3333-0.3333 0.0000 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0620 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k = 0.3333-0.6667 0.3333 ( 122 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7593-106.2745 -54.3057 -53.5126 -52.3416 -52.3416 -51.5145 -51.5145
|
||||||
|
17.9783 18.7367 19.8312 19.8312 20.5789 20.5789 25.2485 25.2485
|
||||||
|
26.4883 26.4883 27.5874 28.4279 33.0672 33.0672 33.9507 33.9507
|
||||||
|
|
||||||
|
k = 0.3333 0.0000-0.3333 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0621 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k = 0.3333 0.0000 0.3333 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0621 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k = 0.3333-0.3333 0.6667 ( 122 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7593-106.2745 -54.3057 -53.5126 -52.3416 -52.3416 -51.5145 -51.5145
|
||||||
|
17.9783 18.7367 19.8312 19.8312 20.5789 20.5789 25.2485 25.2485
|
||||||
|
26.4883 26.4883 27.5874 28.4279 33.0672 33.0672 33.9507 33.9507
|
||||||
|
|
||||||
|
k = 0.3333 0.3333-0.0000 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0620 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k = 0.0000 0.3333 0.3333 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0620 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k = 0.0000 0.0000 0.6667 ( 116 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7681-106.2839 -52.3236 -51.6999 -51.6999 -51.4923 -50.8619 -50.8619
|
||||||
|
17.7029 18.3696 19.6727 20.7008 24.4071 24.8911 24.8911 25.4459
|
||||||
|
25.7486 25.7486 26.1859 27.2405 36.8666 36.8666 37.5013 37.5013
|
||||||
|
|
||||||
|
k = 0.0000 0.6667-0.0000 ( 116 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7681-106.2839 -52.3236 -51.6999 -51.6999 -51.4923 -50.8619 -50.8619
|
||||||
|
17.7029 18.3696 19.6727 20.7008 24.4071 24.8911 24.8911 25.4459
|
||||||
|
25.7486 25.7486 26.1859 27.2405 36.8666 36.8666 37.5013 37.5013
|
||||||
|
|
||||||
|
k = 0.6667-0.3333 0.3333 ( 122 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7593-106.2745 -54.3057 -53.5126 -52.3416 -52.3416 -51.5145 -51.5145
|
||||||
|
17.9783 18.7367 19.8312 19.8312 20.5789 20.5789 25.2485 25.2485
|
||||||
|
26.4883 26.4883 27.5874 28.4279 33.0672 33.0672 33.9507 33.9507
|
||||||
|
|
||||||
|
k = 0.6667-0.6667 0.6667 ( 122 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7593-106.2745 -54.3057 -53.5126 -52.3416 -52.3416 -51.5145 -51.5145
|
||||||
|
17.9783 18.7367 19.8312 19.8312 20.5789 20.5789 25.2485 25.2485
|
||||||
|
26.4883 26.4883 27.5874 28.4279 33.0672 33.0672 33.9507 33.9507
|
||||||
|
|
||||||
|
k = 0.6667 0.0000-0.0000 ( 116 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7681-106.2839 -52.3236 -51.6999 -51.6999 -51.4923 -50.8619 -50.8619
|
||||||
|
17.7029 18.3696 19.6727 20.7008 24.4071 24.8911 24.8911 25.4459
|
||||||
|
25.7486 25.7486 26.1859 27.2405 36.8666 36.8666 37.5013 37.5013
|
||||||
|
|
||||||
|
k =-0.3333 0.0000-0.3333 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0621 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k =-0.3333-0.3333-0.0000 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0620 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k =-0.3333 0.3333-0.6667 ( 122 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7593-106.2745 -54.3057 -53.5126 -52.3416 -52.3416 -51.5145 -51.5145
|
||||||
|
17.9783 18.7367 19.8312 19.8312 20.5789 20.5789 25.2485 25.2485
|
||||||
|
26.4883 26.4883 27.5874 28.4279 33.0672 33.0672 33.9507 33.9507
|
||||||
|
|
||||||
|
k =-0.6667 0.3333-0.3333 ( 122 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7593-106.2745 -54.3057 -53.5126 -52.3416 -52.3416 -51.5145 -51.5145
|
||||||
|
17.9783 18.7367 19.8312 19.8312 20.5789 20.5789 25.2485 25.2485
|
||||||
|
26.4883 26.4883 27.5874 28.4279 33.0672 33.0672 33.9507 33.9507
|
||||||
|
|
||||||
|
k =-0.6667 0.0000-0.0000 ( 116 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7681-106.2839 -52.3236 -51.6999 -51.6999 -51.4923 -50.8619 -50.8619
|
||||||
|
17.7029 18.3696 19.6727 20.7008 24.4071 24.8911 24.8911 25.4459
|
||||||
|
25.7486 25.7486 26.1859 27.2405 36.8666 36.8666 37.5013 37.5013
|
||||||
|
|
||||||
|
k =-0.6667 0.6667-0.6667 ( 122 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7593-106.2745 -54.3057 -53.5126 -52.3416 -52.3416 -51.5145 -51.5145
|
||||||
|
17.9783 18.7367 19.8312 19.8312 20.5789 20.5789 25.2485 25.2485
|
||||||
|
26.4883 26.4883 27.5874 28.4279 33.0672 33.0672 33.9507 33.9507
|
||||||
|
|
||||||
|
k = 0.0000-0.3333-0.3333 ( 112 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7655-106.2793 -50.4952 -50.3872 -50.1225 -49.6421 -49.5355 -49.2489
|
||||||
|
14.4706 14.9589 20.9319 21.2432 21.7996 21.9937 25.8184 26.8346
|
||||||
|
27.1043 28.0130 28.2905 29.0620 35.6842 36.4675 41.4114 41.7949
|
||||||
|
|
||||||
|
k = 0.0000-0.6667-0.0000 ( 116 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7681-106.2839 -52.3236 -51.6999 -51.6999 -51.4923 -50.8619 -50.8619
|
||||||
|
17.7029 18.3696 19.6727 20.7008 24.4071 24.8911 24.8911 25.4459
|
||||||
|
25.7486 25.7486 26.1859 27.2405 36.8666 36.8666 37.5013 37.5013
|
||||||
|
|
||||||
|
k = 0.0000 0.0000-0.6667 ( 116 PWs) bands (ev):
|
||||||
|
|
||||||
|
-106.7681-106.2839 -52.3236 -51.6999 -51.6999 -51.4923 -50.8619 -50.8619
|
||||||
|
17.7029 18.3696 19.6727 20.7008 24.4071 24.8911 24.8911 25.4459
|
||||||
|
25.7486 25.7486 26.1859 27.2405 36.8666 36.8666 37.5013 37.5013
|
||||||
|
|
||||||
|
the Fermi energy is 25.9906 ev
|
||||||
|
|
||||||
|
! total energy = -233.98532789 Ry
|
||||||
|
estimated scf accuracy < 5.1E-13 Ry
|
||||||
|
smearing contrib. (-TS) = -0.00403546 Ry
|
||||||
|
internal energy E=F+TS = -233.98129242 Ry
|
||||||
|
|
||||||
|
The total energy is F=E-TS. E is the sum of the following terms:
|
||||||
|
one-electron contribution = -64.60556873 Ry
|
||||||
|
hartree contribution = 34.07918510 Ry
|
||||||
|
xc contribution = -31.11976942 Ry
|
||||||
|
ewald contribution = -172.33513937 Ry
|
||||||
|
|
||||||
|
total magnetization = -0.00 0.00 1.09 Bohr mag/cell
|
||||||
|
absolute magnetization = 1.09 Bohr mag/cell
|
||||||
|
|
||||||
|
convergence has been achieved in 20 iterations
|
||||||
|
|
||||||
|
Writing output data file ./out/Fe.save/
|
||||||
|
|
||||||
|
init_run : 0.11s CPU 0.11s WALL ( 1 calls)
|
||||||
|
electrons : 6.01s CPU 6.17s WALL ( 1 calls)
|
||||||
|
|
||||||
|
Called by init_run:
|
||||||
|
wfcinit : 0.09s CPU 0.09s WALL ( 1 calls)
|
||||||
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||||
|
hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||||
|
|
||||||
|
Called by electrons:
|
||||||
|
c_bands : 5.08s CPU 5.21s WALL ( 20 calls)
|
||||||
|
sum_band : 0.86s CPU 0.89s WALL ( 20 calls)
|
||||||
|
v_of_rho : 0.05s CPU 0.05s WALL ( 21 calls)
|
||||||
|
mix_rho : 0.01s CPU 0.01s WALL ( 20 calls)
|
||||||
|
|
||||||
|
Called by c_bands:
|
||||||
|
init_us_2 : 0.03s CPU 0.03s WALL ( 1107 calls)
|
||||||
|
cegterg : 4.93s CPU 5.06s WALL ( 540 calls)
|
||||||
|
|
||||||
|
Called by *egterg:
|
||||||
|
cdiaghg : 0.76s CPU 0.78s WALL ( 1742 calls)
|
||||||
|
h_psi : 3.89s CPU 4.01s WALL ( 1769 calls)
|
||||||
|
g_psi : 0.03s CPU 0.03s WALL ( 1202 calls)
|
||||||
|
|
||||||
|
Called by h_psi:
|
||||||
|
h_psi:calbec : 0.04s CPU 0.04s WALL ( 1769 calls)
|
||||||
|
vloc_psi : 3.77s CPU 3.88s WALL ( 1769 calls)
|
||||||
|
add_vuspsi : 0.07s CPU 0.07s WALL ( 1769 calls)
|
||||||
|
|
||||||
|
General routines
|
||||||
|
calbec : 0.03s CPU 0.03s WALL ( 1769 calls)
|
||||||
|
fft : 0.01s CPU 0.01s WALL ( 519 calls)
|
||||||
|
ffts : 0.00s CPU 0.00s WALL ( 80 calls)
|
||||||
|
fftw : 3.68s CPU 3.79s WALL ( 154300 calls)
|
||||||
|
|
||||||
|
Parallel routines
|
||||||
|
|
||||||
|
PWSCF : 6.16s CPU 6.50s WALL
|
||||||
|
|
||||||
|
|
||||||
|
This run was terminated on: 16:52:40 26May2021
|
||||||
|
|
||||||
|
=------------------------------------------------------------------------------=
|
||||||
|
JOB DONE.
|
||||||
|
=------------------------------------------------------------------------------=
|
||||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue