[Pw_forum] How to run my scf calculation for Si as given example in tutorial?

[Bramha Pandey]

Hi Mahesh,
it gives error in control name list.
calcula6on = 'scf',
it is 'calculation' instead of 'calcula6on'

Thanks and Regards
Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.

On Fri, Dec 12, 2014 at 12:30 PM, BhattMahesh Datt <mbhatt54 at unist.ac.kr>
wrote:
>
>  Hi All,
>
> I want to run scf calculations for Si given in QE manual example. I have
> put my input file, psuedopotential and Qscript as follows:
>
> Si-pw.in file:
>
> &control
> calcula6on = 'scf',
> prefix = 'Si_exc1',
> /
> &system
> ibrav = 2,
> celldm(1) = 10.26,
> nat = 2,
> ntyp = 1,
> ecutwfc = 20
> /
> &electrons
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pbe-rrkj.UPF
> ATOMIC_POSITIONS (alat)
> Si 0.0 0.0 0.0
> Si 0.25 0.25 0.25
> K_POINTS (automaic)
> 6 6 6 1 1 1
>
> Si.pbe-rrkj.UPF.x:
>
> <PP_INFO>
> Generated using Andrea Dal Corso code (rrkj3)
> Author: Andrea Dal Corso Genera6on date: unknown
> Info: Si PBE 3s2 3p2 RRKJ3
> 0 The Pseudo was genera! ted with a Non-Rela6vis6c Calcula6on
> 2.50000000000E+00 Local Poten6al cutoff radius
> nl pn l occ Rcut Rcu! t US E pseu
> 3S 1 0 2.00 2.50000000000 2.60000000000 0.00000000000
> 3S 1 0 0.00 2.500000000! 00 2. 60000000000 0.00000000000
> 3P 2 1 2.00 2.50000000000 2.70000000000 0.00000000000
> 3D 3 2 0.00 2.50000000000 2.50000000000 0.00000000000
> </PP_INFO>
> <PP_HEADER>
> 0 Version Number
> Si Element
> NC ! Norm - Conserving pseudopoten6al
> F Nonlinear Core Correc6on
> SLA PW PBE PBE PBE Exchange-Correla6on func6onal
> 4.00000000000 Z valence
> -7.47480832270 Total energy
> 0.0000000 0.0000000 Suggested cutoff for wfc and rho
> 2 Max angular momentum component
> 883 Number of points in mesh
> 2 3 Number of Wavefunc6ons, Number of Projectors
> Wavefunc6ons nl l occ
> 3S 0 2.00
> 3P 1 2.00
> </PP_HEADER>
> <PP_MESH>
> <PP_R>
> 1.77053726905E-04 1.79729551320E-04 1.82445815642E-04 1.85203131043E-04
> 1.88002117930E-04 1.90843406086E-04 1.93727634813E-04 1.96655453076E-04
> 1.99627519645E-04 2.02644503249E-04 2.05707082721E-04 2.08815947154E-04
> 2.11! 971796056E-04 2.15175339506E-04 2.18427298316E-04 2.21728404189E-04
> 2.25079399889E-04 2.28481039403E-04 2.31934088115E-04 2.35439322975E-04
> 2.38997532677E-04 2.42609517831E-04 2.46276091150E-04 2.49998077629E-04
>
> Qscript:
>
> #/bin/bash
>
> #$ -pe normal 12
> #$ -q normal.q
> # Job title and working shell
> #$ -N qe_test
> #$ -l h_rt=168:00:00
> #$ -S /bin/bash
> #$ -cwd
>
> # needs in
> #   $NSLOTS
> #       the number of tasks to be used
> #   $TMPDIR/machines
> #       a valid machiche file to be passed to mpirun
> #   enables $TMPDIR/rsh to catch rsh calls if available
>
> . /etc/profile
> module load intel/intel-xe
> module load mpi/intelmpi-4.1
> PW=/home/applic/QE/5.0.2/bin/pw.x
>
> mpirun -machinefile $TMPDIR/machines -np $NSLOTS $PW < Si_p! w.in > Output
>
>
>
> I observed the following error message in CRASH file:
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         5
>      from  read_namelists  : error #        19      reading namelist
> control
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> ~
>
> and
>
> qe_test.po63902 file:
>
> -catch_rsh /opt/sge/default/spool/lion13/active_jobs/63902.1/pe_hostfile
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
>
> I am beginner for this program, so if anyone can help me, where is the
> problem? Is input file ok? Is psudopotential file ok? Is Qscript file ok?
>
> Regards
>
> Mahesh Bhatt
> UNIST, Korea
>
>
>
>
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