[Pw_forum] LDA+U isolated atom

[ali kazempour]

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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