[Pw_forum] wfc files: heavy I/O, handling for restarts

2011-09-05 Thread S. K. S.
files in all the nodes still working in the version 4.3.1. Other better option can be to implement the "WF_COLLECT" trick, also in phonon code, as it is already there for PW.x. Thanks and regards, Saha SK R&D Assistant JNCASR Bangalore 560064 -- next part ----

[Pw_forum] xspectra calculation error

2011-09-05 Thread sreekar guddeti
modate the G-vectors. Sincerely, -- Sreekar Guddeti Undergraduate (5th year) Engineering Physics IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110905/01befa26/attachment.htm

[Pw_forum] wfc files: heavy I/O, handling for restarts

2011-09-05 Thread Paolo Giannozzi
On Sep 5, 2011, at 5:22 , Michael Sternberg wrote: > If one MPI rank writes a file, must this file indeed be seen or even > readable by another MPI rank? no, as long as there is no need to restart from previous interrupted runs or to read wavefunction files for post-processing. The amount of I/

[Pw_forum] Convergence problem with spin-polarized BLYP

2011-09-05 Thread lfhuang
1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110905

[Pw_forum] Quarry about special k-point

2011-09-05 Thread partha sarathi ghosh
e P. S. Ghosh BARC,INDIA -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110905/29ed1d1e/attachment.htm

[Pw_forum] To Dr. Michele Lazzeri about write electron-phonon coupling matrix

2011-09-05 Thread Ying Sun
familiar with FORTRAN, it will be very helpful that you still have the patch,and could help me. Thank you so much for your help~~ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110905/6bc4603a/attachment.htm

[Pw_forum] XSpectra calculation error

2011-09-05 Thread Matteo Calandra
, nr3 values from input >> >>Info: using nr1s, nr2s, nr3s values from input >> >> G-vector sticks info >> >> sticks: dense smooth PW G-vecs:dense smooth PW >> Sum 163 163 61

[Pw_forum] Segmentation fault with pp.x

2011-09-05 Thread Changru Ma
t; > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Changru Ma SISSA & Theory at Elettra group email: crma at sissa.it tel: +39 040 378 7870 http://www.sissa.it/~crma --- --

[Pw_forum] Segmentation fault with pp.x

2011-09-05 Thread vkarthik
Hi, I am using quantum espresso-4.3.2 and running some examples given at the tutorial website on the quantum espresso webpage.http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ PWscf - Simple examples I am trying to run a post process job to determine the charge density. As mentioned in the sl