Dear Linh,
Thanks a lot! Could you tell me how to get the NORM-CONSERVING pseudopotential of Cd (Cadmium) which can be used in hybrid-functionals calculation? I only find the ultrosoft pseudopotential of Cd which has not been implemented in the hybrid-functionals calculation. Thank you again! Rgds Jianchun Wu Departmant of Physics Soochow Univ. China 215006 > Date: Tue, 13 Apr 2010 10:25:09 +0200 > From: nnlinh at sissa.it > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] How to calculate DOS by Hybrid functionals. > > > 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" > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ ???????????????? http://cn.bing.com/search?q=%E5%A4%A9%E6%B0%94%E9%A2%84%E6%8A%A5&form=MICHJ2 -------------- next part -------------- An HTML attachment was scrubbed... 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