[Pw_forum] How to calculate DOS by Hybrid functionals.

[Ngoc Linh Nguyen]

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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 Nguyen Ngoc Linh, PhD Student
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