[Pw_forum] Why I could not run SCF calculations for Be in Quantum Espresso?

[Claudio Antonio Perottoni]

     Dear Mahesh,

1) Try dos2unix < input_file > new_input_file on the Qscript file to get
rid of ^M at the end of each line

2) psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/' probably should
be changed to pseudo_dir = '/uhome/p032bmd/espresso/pseudopotential/'

3) outdir = /uhome/p032bmd/espresso/' probably should be changed to outdir
= '/uhome/p032bmd/espresso/'

4) Be    0.000000000         0.288675135       &! nbsp;  3.548485449  -> Be
   0.000000000         0.288675135     3.548485449

5) 15    15    1    0   &nb! sp;0    0  ->  15    15    1    0   0    0

Hope this helps!

Claudio

On 26-Dec-14 00:34, BhattMahesh Datt wrote:


 Hi,

I got the following two messages and could not run my job for Be. I am
beginner for Quantum Espresso, so please help me by giving suggestion for
correct input file and Qscript to run calculation. I am putting the input
file and Qscript file for reference:

 /opt/sge/default/spool/lion14/job_scripts/102: line 2: ^M: command not
found
/opt/sge/default/spool/lion14/job_scripts/102: line 10: ^M: command not
found
/opt/sge/default/spool/lion14/job_scripts/102: line 17: ^M: command not
found
/opt/sge/default/spool/lion14/job_scripts/102: line 18: /etc/profile^M: No
such file or directory
/opt/sge/default/spool/lion14/job_scripts/102: line 19: module: command not
found
/opt/sge/default/spool/lion14/job_scripts/102: line 21: ^M: command not
found
/opt/sge/default/spool/lion14/job_scripts/102: line 22: mpirun: command not
found
/opt/sge/defau! lt/spool/lion14/job_scripts/102: line 23: ^M: command not
found

 AND

 -catch_rsh /opt/sge/default/spool/lion14/active_jobs/102.1/pe_hostfile
lion14
lion14
lion14
lion14
lion14
lion14
lion14
lion14
lion14
lion14
lion14
lion14

 Input file for Be:
 &control
calculation = 'scf'
restart_mode = 'from_scratch'
psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/'
outdir = /uhome/p032bmd/espresso/'
/
&system
ibrav = 2
celldm(1) = 4.247
celldm(3) = 16.0
nat = 12
ntyp = 1
ecutwfc = 22.0
/
&electrons
/
ATOMIC_SPECIES
Be  1.0  Be.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
Be    0.000000000        -0.288675135          4.359667099
Be    0.000000000         0.288675135       &! nbsp;  3.548485449
Be    0.000000000        -0.288675135          2.754655986
Be    0.000000000         0.2886755135         1.965554700
Be    0.000000000         0.288675135          1.965554700
Be    0.000000000        -0.288675135          1.178901500
Be    0.000000000         0.288675135          0.392919700
Be    0.000000000         -0.288675135        -0.392919700
Be    0.000000000          0.2886755135       -1.178901500
Be    0.000000000         -0.288675135        -1.965554700
Be    0.000000000          0.288675135        -2.754655986
Be    0.000000000         -0.288675135         3.548485449
Be    0.000000000          0.288675135         -4.359667099
K-POINTS automatic
15    15    1    0   &nb! sp;0    0


 Qscript file:

 #/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 compat-openmpi-x86_64
PW=/uhome/p032bmd/espresso/5.0.2/bin/pw.x

 mpirun -machinefile $TMPDIR/machines -np $NSL! OTS $PW < Be_pw.in > Output




 Regards
Mahesh Bhatt
UNIST, Korea




Enviado via UCSMail.


-- 
******************************************************************
Dr. Cláudio A. Perottoni

Universidade de Caxias do Sul
IMC - Instituto de Materiais Cerâmicos
Rua Irmão Moretto, 75 - CEP 95765-000
Bom Princípio - RS - Brasil
******************************************************************

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