[Pw_forum] epsilon.x
T t
t82h at hotmail.com
Tue Jul 22 17:24:38 CEST 2008
----------------------------------------
> From: t82h at hotmail.com
> To: pw_users at pwscf.org
> Subject:
> Date: Tue, 22 Jul 2008 15:22:05 +0000
>
>
> sorry, you are right dear Axel. I am testing a simple example which is that of silicon before switching to a more complex structure, my scf input is:
> "
> #! /bin/bash
> #BSUB -a openmpi
> #BSUB -q parallel -n 2 -W 00:45 -eo %J.err -oo %J.out
> . /cineca/prod/modules/init/bash
> module purge
> module load intel/10.1
>
> module load openmpi/1.2.5/intel/10.1
> module load QuantumESPRESSO/3.2.3
> #>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> # general definitions
> SRCDIR=/scratch/userinfm/cne0fm0n/Thierry/mtdftcub/pwscf/80/bin
> PSEUDO_DIR=/scratch/userinfm/cne0fm0n/Thierry/mtdftcub/pwscf/80/Pseudo
> DIR_WORK=/scratch/userinfm/cne0fm0n/Thierry/mtdftcub/pwscf/80/diel
> OUT="si_scf.out"
> cd ${DIR_WORK}
>
> cat> si_scf.in << EOF
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='silicon',
> tstress = .true.
> tprnfor = .true.
> pseudo_dir = '$PSEUDO_DIR/',
> /
> &system
> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
> ecutwfc =18.0,
> /
> &electrons
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> Si 28.086 Si.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
> mpirun.lsf ${SRCDIR}/pw.x -input ${DIR_WORK}/si_scf.in>> ${DIR_WORK}/${OUT}
> "
>
> and the epsilon input is the following:
> "
> #! /bin/bash
> #BSUB -a openmpi
> #BSUB -q parallel -n 2 -W 01:00 -eo %J.err -oo %J.out
> . /cineca/prod/modules/init/bash
> module purge
> module load intel/10.1
>
> module load openmpi/1.2.5/intel/10.1
> module load QuantumESPRESSO/3.2.3
> #>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> # general definitions
> SRCDIR=/scratch/userinfm/cne0fm0n/Thierry/mtdftcub/pwscf/80/bin
> PSEUDO_DIR=/scratch/userinfm/cne0fm0n/Thierry/mtdftcub/pwscf/80/Pseudo
> DIR_WORK=/scratch/userinfm/cne0fm0n/Thierry/mtdftcub/pwscf/80/diel
> OUT="si_eps.out"
> cd ${DIR_WORK}
> cat> si_eps.in << EOF
> &inputpp
> outdir='$DIR_WORK'
> prefix='silicon'
> calculation='eps'
> /
> &energy_grid
> smeartype='gauss'
> smear=0.15d0
> wmax=30.0d0
> nw=1000
> shift=0.0d0
> /
> EOF
> mpirun.lsf ${SRCDIR}/epsilon.x -input ${DIR_WORK}/si_eps.in>> ${DIR_WORK}/${OUT}
> "
> I point out that the scf calculation ends well with all the scf outputs in the working directory whereas the eps calculation gives the following error message:
> "
> Cannot match namelist object name smear
> namelist read: missplaced = sign
> Cannot match namelist object name .15d0
>
> Cannot match namelist object name smear
> namelist read: missplaced = sign
> Cannot match namelist object name .15d0
>
> ########################################################################################################################
> # FROM IOTK LIBRARY, VERSION 1.1.0development
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_scan_end (iotk_scan.spp:211)
> # CVS Revision: 1.7
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.spp:589)
> # CVS Revision: 1.3
> ########################################################################################################################
> "
> Thanks again
> Thierry
>
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