Dear all
By using script in wiki I obtain U for isolated Ti atom. but the value of?
#!/bin/bash
PSEUDO_DIR=/home/kazempou/WORK_FHI/TiO2/u-linear-response-atom
PW_ROOT=/home/akazem/espresso-4.0.2/
TMP_DIR=/home/kazempou/tmp/Ucalc
TMP_DIR1=/home/kazempou/tmp/Ucalc1
mkdir -p $TMP_DIR
mkdir -p $TMP_DIR1
WORK=$( pwd )
rm -rf $TMP_DIR/*
rm -rf $TMP_DIR1/*
mkdir $WORK/results_Mn_ucalc
cd $WORK/results_Mn_ucalc
# unperturbed self-consistent calculation
cat > Ti.scf.in << EOF
?&control
??? calculation = 'scf'
??? restart_mode='from_scratch',
??? prefix='Ti',
??? pseudo_dir = '$PSEUDO_DIR',
??? outdir='$TMP_DIR'
?/
?&system
??? ibrav=? 0, celldm(1)=20, nat=? 1, ntyp= 1,
??? ecutwfc = 45 , ecutrho=400 ,
??? lda_plus_u = .true.
??? hubbard_u(1) = 1.D-20,
??? starting_magnetization(1)= 1.0,
??? occupations='smearing', smearing='gauss', degauss=0.01,
??? nspin=2,
?/
?&electrons
??? mixing_beta = 0.7
??? conv_thr =? 1.0d-6
?/
CELL_PARAMETERS
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ATOMIC_SPECIES
Ti?? 47 ti.optgga2.fhi.UPF
ATOMIC_POSITIONS {crystal}
Ti 0.5 0.5 0.5
K_POINTS {gamma}
EOF
/home/kazempou/Desktop/espresso-4.0.5/bin/pw.x < Ti.scf.in > Ti.scf.out
for a in 0.0 -0.1 0.1? -0.2 0.2?? ; do
rm -rf $TMP_DIR/*
# perturbed calculations (finite alpha)
rm -f Ti.scf.in
cat > Ti.scf.in << EOF
?&control
??? calculation = 'scf'
??? restart_mode='from_scratch',
??? prefix='Ti',
??? pseudo_dir = '$PSEUDO_DIR',
??? outdir='$TMP_DIR'
?/
?&system
??? ibrav=? 0, celldm(1)=20, nat=? 1,? ntyp= 1,
??? ecutwfc = 45.0 , ecutrho=400 ,
??? lda_plus_u = .true.
??? hubbard_u(1) = 1.D-20,
??? starting_magnetization(1)= 1.0,
??? occupations='smearing', smearing='gauss', degauss=0.01,
??? nspin=2,
??? hubbard_alpha(1)=$a
?/
?&electrons
??? diagonalization = 'cg'
??? mixing_beta = 0.7
??? conv_thr =? 1.0d-6
??? startingpot = 'file'
??? startingwfc = 'file'
??? diago_thr_init = 1.d-12
?/
CELL_PARAMETERS
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ATOMIC_SPECIES
Ti?? 47? ti.optgga2.fhi.UPF
ATOMIC_POSITIONS {crystal}
Ti 0.5 0.5 0.5
K_POINTS {gamma}
EOF
/home/kazempou/Desktop/espresso-4.0.5/bin/pw.x < Ti.scf.in > Ti.pert_$a.out
done
thanks? a lot
Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran. Tel-1: +98 311 391 3733
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
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