[Pw_forum] Fwd: Problem with pp.x calculations
Juan J. Meléndez
melendez at unex.es
Tue Apr 1 19:12:46 CEST 2014
Dear Alhassan
Many errors are self-explanatory. Yours means that the code does not find the folder pwscf.save. You have set outdir=/home/alhas/Alhas/espresso-4.3.2/bin as folder for temporary files (which, by the way, is not a good option, since the files in $outdir may be eventually erased): make sure that this is right.
In addition, it seems to me that you have not set the “prefix” variable somewhere in your pw.x input scripts. In such a case, pp.x looks for the default value, which is “pwscf”, and not for “Bi2Te2SeFR”, as in the examples you have pasted. Please, check this issue as well.
Hope this helps
Good luck.
Juan J. Meléndez
Associate Professor
Department of Physics · University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Phone: +34 924 28 96 55
Fax: +34 924 28 96 51
Email: melendez at unex.es
Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html
From: Alhassan Shuaibu
Sent: Tuesday, April 01, 2014 5:58 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Fwd: Problem with pp.x calculations
Dear All
Recently i did both scf,nscf,dos,pdos of both trigonal (with five atoms in primitive cell) and hexagonal(with fifteen atoms in conventional cell) structures of ternary tetradymite Bi2Te2S and Bi2Te2Se with the atomic coordinates taking from http://materials.duke.edu/awrapper.html and got results similar with some literatures.But anytime i try to perform the "POST PROCESSING CALCULATIONS" with pp.x i got this error [ Program POST-PROC v.4.3.2 starts on 1Apr2014 at 23: 9:25
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from pp_check_file : error # 2
file /home/alhas/Alhas/espresso-4.3.2/bin/pwscf.save not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...] From my pp.out file please can anybody tell me where my mistakes are??? some of my inputs files are attarched
&inputpp
outdir = '/home/alhas/Alhas/espresso-4.3.2/bin/' ,
filplot = 'Bi2Te2SeFR.charge'
plot_num= 0
/
&plot
nfile=1
filepp(1)='Bi2Te2SeFR.charge'
iflag=2
output_format=3
e1(1)=-0.707106781, e1(2)=0.707106781, e1(3)=0.0,
e2(1)=0.0, e2(2)=0.0, e2(3)=1.0,
x0(1)=-0.0, x0(2)=0.0, x0(3)=0.0,
nx=150, ny=150
fileout='Bi2Te2SeFR.xsf'
/
control
calculation='scf'
restart_mode='from_scratch',
prefix='Bi2Te2SeFR',
tstress = .true.
verbosity = 'high'
tprnfor = .true.
pseudo_dir = '/home/alhas/Alhas/espresso-4.3.2/pseudo/' ,
outdir= '/home/alhas/Alhas/espresso-4.3.2/bin/' ,
/
&system
ibrav = 5,
celldm(1)= 19.379,
celldm(4) = 0.912912554,
nat = 5,
ntyp= 3,
nbnd =150,
tot_charge = 0.000000,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'marzari-vanderbilt' ,
nspin = 2,
starting_magnetization = 0.2,
ecutwfc = 40,
ecutrho = 400,
/
&ELECTRONS
conv_thr = 1.0d-8
startingwfc = 'atomic' ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
/
ATOMIC_SPECIES
Bi 208.9804 Bi.pz-hgh.UPF
Te 127.6 Te.pz-bhs.UPF
Se 32.065 Se.pz-bhs.UPF
ATOMIC_POSITIONS (crystal)
Bi 0.60904700000000 0.60904700000000 0.60904700000000
Bi 0.39095200000000 0.39095200000000 0.39095200000000
Te 0.22085000000000 0.22085000000000 0.22085000000000
Te 0.77915000000000 0.77915000000000 0.77915000000000
Se 0.00000000000000 0.00000000000000 0.00000000000000
K_POINTS (automatic)
15 15 1 0 0 0
&control
calculation='scf'
restart_mode='from_scratch',
prefix='Bi2Te2SeFR',
tstress = .true.
tprnfor = .true.
pseudo_dir = '/home/alhas/Alhas/espresso-4.3.2/pseudo/' ,
outdir= '/home/alhas/Alhas/espresso-4.3.2/bin/' ,
/
&system
ibrav = 5,
celldm(1)= 19.379,
celldm(4) = 0.912912554,
nat = 5,
ntyp= 3,
tot_charge = 0.000000,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'marzari-vanderbilt' ,
nspin = 2,
starting_magnetization = 0.2,
ecutwfc = 40,
ecutrho = 400,
/
&ELECTRONS
conv_thr = 1.0d-8
startingwfc = 'atomic' ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
/
ATOMIC_SPECIES
Bi 208.9804 Bi.pz-hgh.UPF
Te 127.6 Te.pz-bhs.UPF
Se 32.065 Se.pz-bhs.UPF
ATOMIC_POSITIONS (crystal)
Bi 0.60904700000000 0.60904700000000 0.60904700000000
Bi 0.39095200000000 0.39095200000000 0.39095200000000
Te 0.22085000000000 0.22085000000000 0.22085000000000
Te 0.77915000000000 0.77915000000000 0.77915000000000
Se 0.00000000000000 0.00000000000000 0.00000000000000
K_POINTS (automatic)
8 8 1 0 0 0
please your contributions is highly needed
ALHASSAN SHUAIBU
DEPARTMENT OF PHYSICS
UNIVERSITY PUTRA MALAYSIA
--------------------------------------------------------------------------------
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
---
Este mensaje no contiene virus ni malware porque la protección de avast! Antivirus está activa.
http://www.avast.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140401/3d7a62a6/attachment.html>
More information about the users
mailing list