Dear All,
I want to get the DOS of Si by use of Hybrid functionals. The first step scf
calculation can be run normally and the result is same as the EXX_example. but
the nscf calculation reports error.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_namelists : error # 1
reading namelist control
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Below is my input file. Could someone help me to deal with DOS calculation?
Thanks in advance!
Rgds
Jianchun Wu
Departmant of Physics
Soochow Univ. China
215006
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cat > CdS-0-o.pw.inp << EOF
&CONTROL
title = 'Si-0',
calculation = 'scf',
prefix = 'Si-0.pw',
outdir = './Si-0', ! Need to create this directory
wf_collect=.true., !
restart_mode='from_scratch', ! Change to restart if you want to restart
max_seconds=255000 ! Just under 259200 == 72 hours
/
&system
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc =12.0, nbnd = 8,
input_dft='pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00
EOF
cd $QSUB_WORKDIR
tot_cores=$(($QSUB_VNODES*$QSUB_CPUS))
time mpirun -perhost $QSUB_CPUS -n $tot_cores
/apps/Espresso/espresso-4.1.2-i11scaEXX/bin/pw.x -in CdS-0-o.pw.inp >>
CdS-0-o.pw.out
#Create this file when done
touch CdS-0-o.pw.done
#DOS calculation for VCd
cat > ni.dos.in << EOF
&CONTROL
title = 'Si-0',
calculation = 'nscf',
prefix = 'Si-0.pw',
outdir = './Si-0', ! Need to create this directory
wf_collect=.true., ! Collect data all in one place
restart_mode='from_scratch', ! Change to restart if you want to restart
max_seconds=255000 ! Just under 259200 == 72 hours
/
/
&system
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc =12.0, nbnd = 8,
input_dft='pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00
EOF
cat > ni.dos2.in << EOF
&inputpp
prefix = 'Si-0.pw',
outdir = './Si-0',
fildos='Si.dos',
Emin=-8.0, Emax=12.0, DeltaE=0.01
/
EOF
cd $QSUB_WORKDIR
tot_cores=$(($QSUB_VNODES*$QSUB_CPUS))
time mpirun -perhost $QSUB_CPUS -n $tot_cores
/apps/Espresso/espresso-4.1.2-i11scaEXX/bin/pw.x < ni.dos.in > ni.dos.out
time mpirun -perhost $QSUB_CPUS -n $tot_cores
/apps/Espresso/espresso-4.1.2-i11scaEXX/bin/dos.x < ni.dos2.in > ni.dos2.out
touch dos.done
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