I rerun your calculations basing on your input files with a modify for pseudo directory, and they work well.
So, pls check carefully the input file before starting calculations. Good luck, Linh wujianchun wrote: > 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 > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > 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 > > _____________________________________________________________________________ > 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 > > > ------------------------------------------------------------------------ > ??+??+?? ??????,??MSN????! ????! <http://3g.msn.cn/> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real"
