[Pw_forum] How to calculate DOS by Hybrid functionals.

Tue Apr 13 11:04:05 CEST 2010

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
> >
> >
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> > ------------------------------------------------------------------------
> >
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> > 
> 
> 
> -- 
> -----------------------------------------------------
> 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"
> 
> 
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