[Pw_forum] How to calculate DOS by Hybrid functionals.

[wujianchun]

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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