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Dear Linh,<BR>
<BR>
Thanks a lot!<BR>
<BR>
Could you tell me how to get the <SPAN lang=EN>NORM-CONSERVING pseudopotential of Cd (Cadmium) which can be used in hybrid-functionals calculation? </SPAN><BR>
<SPAN lang=EN> I only find the ultrosoft </SPAN> pseudopotential of Cd which has not been implemented in the hybrid-functionals calculation.<BR> <BR>
Thank you again! <BR>
<BR>
Rgds<BR>Jianchun Wu<BR>Departmant of Physics<BR>Soochow Univ. China<BR>215006<BR>
<BR>> Date: Tue, 13 Apr 2010 10:25:09 +0200<BR>> From: nnlinh@sissa.it<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] How to calculate DOS by Hybrid functionals.<BR>> <BR>> <BR>> I rerun your calculations basing on your input files with a modify for <BR>> pseudo directory, and they work well.<BR>> <BR>> So, pls check carefully the input file before starting calculations.<BR>> <BR>> Good luck,<BR>> <BR>> Linh<BR>> <BR>> wujianchun wrote:<BR>> > Dear All,<BR>> ><BR>> > I want to get the DOS of Si by use of /Hybrid functionals. /The first <BR>> > step scf calculation can be run normally and the result is same as the <BR>> > EXX_example. but the nscf calculation reports error.<BR>> ><BR>> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>> > from read_namelists : error # 1<BR>> > reading namelist control<BR>> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>> ><BR>> > Below is my input file. Could someone help me to deal with DOS <BR>> > 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 <BR>> > /apps/Espresso/espresso-4.1.2-i11scaEXX/bin/pw.x -in CdS-0-o.pw.inp >> <BR>> > 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 <BR>> > /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 <BR>> > /apps/Espresso/espresso-4.1.2-i11scaEXX/bin/dos.x < ni.dos2.in > <BR>> > ni.dos2.out<BR>> ><BR>> > touch dos.done<BR>> ><BR>> ><BR>> > ------------------------------------------------------------------------<BR>> > ??+??+?? ??????,??MSN????! ????! <http://3g.msn.cn/><BR>> > ------------------------------------------------------------------------<BR>> ><BR>> > _______________________________________________<BR>> > Pw_forum mailing list<BR>> > Pw_forum@pwscf.org<BR>> > http://www.democritos.it/mailman/listinfo/pw_forum<BR>> > <BR>> <BR>> <BR>> -- <BR>> -----------------------------------------------------<BR>> Nguyen Ngoc Linh, PhD Student<BR>> c/o: SISSA & CNR-INFM Democritos,<BR>> via Beirut 2-4, 34014 Trieste (Italy)<BR>> email: nnlinh@sissa.it<BR>> phone: +39 04 03787 319<BR>> skype: ngoclinh84phys<BR>> -----------------------------------------------------<BR>> "The physics is theoretical but the fun is real"<BR>> <BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR> <br /><hr />搜索本应是彩色的,快来体验新一代搜索引擎-必应,精美图片每天换哦! <a href='http://cn.bing.com/?form=CRMADS ' target='_new'>立即试用！</a></body>
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