[Pw_forum] scf exit without error messag
Sakhrawi Taoufek
tsakhrawi at yahoo.com
Wed Jun 26 15:41:34 CEST 2013
Dear all,
I do self consistent calculation for fr relaxed structur, after few minutes the it stops without printing any error message.
i do not understand what's happened
*.scf.out
===================================================
Program PWSCF v.5.0.1 starts on 26Jun2013 at 15:19:34
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/quote.php
..
..
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.14 Mb ( 1068, 70)
NL pseudopotentials 3.00 Mb ( 1068, 184)
Each V/rho on FFT grid 1.87 Mb ( 61200, 2)
Each G-vector array 0.23 Mb ( 30679)
G-vector shells 0.11 Mb ( 14089)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.56 Mb ( 1068, 280)
Each subspace H/S matrix 1.20 Mb ( 280, 280)
Each <psi_i|beta_j> matrix 0.20 Mb ( 184, 70)
Arrays for rho mixing 7.47 Mb ( 61200, 8)
====================================================
thanks
======================================================
Sakhraoui Taoufik PhD Student
Laboratoire de la matière condesée et des nanosciences
Faculté des sciences de Monastir,
Avenue de l'environnement, 5019 Monastir Tunisie
Phone: +33 7 53038251 || +216 96 173 454
E-mail: tsakhrawi at yahoo.com
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