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