[Pw_forum] inconsistent bands and DOS...
Gokhan GOKOGLU
ggokoglu at hacettepe.edu.tr
Thu Jul 23 15:40:13 CEST 2009
Hello,
The details of band and DOS calculations are attached below. Thanks....
DOS calculation:
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='co2crbi',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$ESPRESSO_HOME/pseudo/',
outdir='/home_palamut2/ggokoglu/co2crbi/dos/tmp'
/
&system
ibrav= 2, celldm(1) =11.731316, nat=4,ntyp=3, nspin=2,starting_magnetization(1)=0.7,
starting_magnetization(2)=0.7, ecutwfc =85, ecutrho = 300.0,nbnd=28,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Co 58.933 Co.pbe-nd-rrkjus.UPF
Cr 51.9961 Cr.pbe-sp-van.UPF
Bi 208.98038 Bi.pbe-d-mt.UPF
ATOMIC_POSITIONS
Co 0.00 0.00 0.00
Co 0.50 0.50 0.50
Cr 0.25 0.25 0.25
Bi 0.75 0.75 0.75
K_POINTS {automatic}
12 12 12 0 0 0
EOF
/usr/bin/time mpirun -np $CPU_NEEDED -machinefile $HOST_NODEFILE $ESPRESSO_HOME/bin/pw.x -procs 2 < co2crbi.scf.in > /home_palamut2/ggokoglu/c
o2crbi/dos/co2crbi.scf.out
# DOS calculation for co2crbi
cat > co2crbi.dos.in << EOF
&control
calculation = 'nscf'
restart_mode='from_scratch',
prefix='co2crbi',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$ESPRESSO_HOME/pseudo/',
outdir='/home_palamut2/ggokoglu/co2crbi/dos/tmp'
/
&system
ibrav= 2, celldm(1) =11.731316, nat=4,ntyp=3, nspin=2,starting_magnetization(1)=0.7,
starting_magnetization(2)=0.7, ecutwfc =85, ecutrho = 300.0,nbnd=28,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Co 58.933 Co.pbe-nd-rrkjus.UPF
Cr 51.9961 Cr.pbe-sp-van.UPF
Bi 208.98038 Bi.pbe-d-mt.UPF
ATOMIC_POSITIONS
Co 0.00 0.00 0.00
Co 0.50 0.50 0.50
Cr 0.25 0.25 0.25
Bi 0.75 0.75 0.75
K_POINTS {automatic}
12 12 12 0 0 0
EOF
cat > co2crbi.dos2.in << EOF
&inputpp
outdir='/home_palamut2/ggokoglu/co2crbi/dos/tmp'
prefix='co2crbi'
fildos='co2cr.dos',
DeltaE=0.1
/
EOF
/usr/bin/time mpirun -np $CPU_NEEDED -machinefile $HOST_NODEFILE $ESPRESSO_HOME/bin/pw.x -procs 2 < co2crbi.dos.in > /home_palamut2/ggokoglu/c
o2crbi/dos/co2crbi.dos.out
/usr/bin/time mpirun -np $CPU_NEEDED -machinefile $HOST_NODEFILE $ESPRESSO_HOME/bin/dos.x -procs 2 < co2crbi.dos2.in > /home_palamut2/ggokoglu
/cocrbi/dos/co2crbi.dos2.out
cat > co2crbi.pdos.in << EOF
&inputpp
outdir='/home_palamut2/ggokoglu/co2crbi/dos/tmp'
prefix='co2crbi'
DeltaE=0.1
ngauss=1, degauss=0.02
/
EOF
/usr/bin/time mpirun -np $CPU_NEEDED -machinefile $HOST_NODEFILE $ESPRESSO_HOME/bin/projwfc.x -procs 2 < co2crbi.pdos.in > /home_palamut2/ggo
koglu/co2crbi/dos/co2crbi.pdos.out
###################################################################
####################################################################
BAND Calculation:
# self-consistent calculation
cat > co2crbi.scf.in << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='co2crbi',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$ESPRESSO_HOME/pseudo/',
outdir='/home_palamut2/ggokoglu/co2crbi/band/tmp'
/
&system
ibrav= 2, celldm(1) =11.731316, nat=4,ntyp=3, nspin=2,starting_magnetization(1)=0.7,
starting_magnetization(2)=0.7, ecutwfc =85, ecutrho = 300.0,nbnd=28,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Co 58.933 Co.pbe-nd-rrkjus.UPF
Cr 51.9961 Cr.pbe-sp-van.UPF
Bi 208.98038 Bi.pbe-d-mt.UPF
ATOMIC_POSITIONS
Co 0.00 0.00 0.00
Co 0.50 0.50 0.50
Cr 0.25 0.25 0.25
Bi 0.75 0.75 0.75
K_POINTS {automatic}
12 12 12 0 0 0
EOF
/usr/bin/time mpirun -np $CPU_NEEDED -machinefile $HOST_NODEFILE $ESPRESSO_HOME/bin/pw.x -procs 2 < co2crbi.scf.in > /home_palamut2/ggokoglu/c
o2crbi/band/co2crbi.scf.out
# band structure calculation along delta, sigma and lambda lines
cat > co2crbi.band.in << EOF
&control
calculation='bands'
prefix='co2crbi',
pseudo_dir = '$ESPRESSO_HOME/pseudo/',
outdir='/home_palamut2/ggokoglu/co2crbi/band/tmp'
/
&system
ibrav= 2, celldm(1) =11.731316, nat=4,ntyp=3, nspin=2,starting_magnetization(1)=0.7,
starting_magnetization(2)=0.7, ecutwfc =85, ecutrho = 300.0,nbnd=28,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
/
&electrons
diagonalization='david'
/
ATOMIC_SPECIES
Co 58.933 Co.pbe-nd-rrkjus.UPF
Cr 51.9961 Cr.pbe-sp-van.UPF
Bi 208.98038 Bi.pbe-d-mt.UPF
ATOMIC_POSITIONS
Co 0.00 0.00 0.00
Co 0.50 0.50 0.50
Cr 0.25 0.25 0.25
Bi 0.75 0.75 0.75
K_POINTS
101
1.00 0.00 0.00 1.00
0.975 0.00 0.00 1.00
0.95 0.00 0.00 1.00
0.925 0.00 0.00 1.00
0.90 0.00 0.00 1.00
0.875 0.00 0.00 1.00
0.85 0.00 0.00 1.00
0.825 0.00 0.00 1.00
0.80 0.00 0.00 1.00
0.775 0.00 0.00 1.00
0.75 0.00 0.00 1.00
0.725 0.00 0.00 1.00
0.70 0.00 0.00 1.00
0.675 0.00 0.00 1.00
0.65 0.00 0.00 1.00
0.625 0.00 0.00 1.00
0.60 0.00 0.00 1.00
0.575 0.00 0.00 1.00
0.55 0.00 0.00 1.00
0.525 0.00 0.00 1.00
0.50 0.00 0.00 1.00
0.475 0.00 0.00 1.00
0.45 0.00 0.00 1.00
0.425 0.00 0.00 1.00
0.40 0.00 0.00 1.00
0.375 0.00 0.00 1.00
0.35 0.00 0.00 1.00
0.325 0.00 0.00 1.00
0.30 0.00 0.00 1.00
0.275 0.00 0.00 1.00
0.25 0.00 0.00 1.00
0.225 0.00 0.00 1.00
0.20 0.00 0.00 1.00
0.175 0.00 0.00 1.00
0.15 0.00 0.00 1.00
0.125 0.00 0.00 1.00
0.10 0.00 0.00 1.00
0.075 0.00 0.00 1.00
0.05 0.00 0.00 1.00
0.025 0.00 0.00 1.00
0.00 0.00 0.00 1.00
0.025 0.025 0.025 1.00
0.05 0.05 0.05 1.00
0.075 0.075 0.075 1.00
0.10 0.10 0.10 1.00
0.125 0.125 0.125 1.00
0.15 0.15 0.15 1.00
0.175 0.175 0.175 1.00
0.20 0.20 0.20 1.00
0.225 0.225 0.225 1.00
0.25 0.25 0.25 1.00
0.275 0.275 0.275 1.00
0.30 0.30 0.30 1.00
0.325 0.325 0.325 1.00
0.35 0.35 0.35 1.00
0.375 0.375 0.375 1.00
0.40 0.40 0.40 1.00
0.425 0.425 0.425 1.00
0.45 0.45 0.45 1.00
0.475 0.475 0.475 1.00
0.50 0.50 0.50 1.00
0.525 0.525 0.45 1.00
0.55 0.55 0.40 1.00
0.575 0.575 0.35 1.00
0.60 0.60 0.30 1.00
0.625 0.625 0.25 1.00
0.65 0.65 0.20 1.00
0.675 0.675 0.15 1.00
0.70 0.70 0.10 1.00
0.725 0.725 0.05 1.00
0.75 0.75 0.00 1.00
0.725 0.725 0.00 1.00
0.70 0.70 0.00 1.00
0.675 0.675 0.00 1.00
0.65 0.65 0.00 1.00
0.625 0.625 0.00 1.00
0.60 0.60 0.00 1.00
0.575 0.575 0.00 1.00
0.55 0.55 0.00 1.00
0.525 0.525 0.00 1.00
0.50 0.50 0.00 1.00
0.475 0.475 0.00 1.00
0.45 0.45 0.00 1.00
0.425 0.425 0.00 1.00
0.40 0.40 0.00 1.00
0.375 0.375 0.00 1.00
0.35 0.35 0.00 1.00
0.325 0.325 0.00 1.00
0.30 0.30 0.00 1.00
0.275 0.275 0.00 1.00
0.25 0.25 0.00 1.00
0.225 0.225 0.00 1.00
0.20 0.20 0.00 1.00
0.175 0.175 0.00 1.00
0.15 0.15 0.00 1.00
0.125 0.125 0.00 1.00
0.10 0.10 0.00 1.00
0.075 0.075 0.00 1.00
0.05 0.05 0.00 1.00
0.025 0.025 0.00 1.00
0.00 0.00 0.00 1.00
EOF
----- Orjinal Mesaj -----
Kimden: Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it>
Tarih: Thursday, July 23, 2009 3:03 pm
Konu: Re: [Pw_forum] inconsistent bands and DOS...
Kime: PWSCF Forum <pw_forum at pwscf.org>
> Dear Gokhan
> How do you think we can help you if you don't provide any detail of your calculations?
> Giuseppe
> On Thursday 23 July 2009 11:46:33 Gokhan GOKOGLU wrote:
> > Dear PWSCF users,
> > I am trying to calculate the electronic band structure of a system. There
> > is a small gap in DOS, but the band structure seems to be metallic. I am
> > using exactly same parameters for both band and DOS calculation. I would be
> > very grateful, if someone could give an idea. Thanks..
>
> > Dr. Gokhan Gokoglu
> > Department of Physics
> > Karabuk University
> > Turkey
> --
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