[Pw_forum] ph.x on BG/P: does not seem to be functional

2012-04-10 Thread Latévi Max LAWSON DAKU
On 10. 04. 12 18:48, Paolo Giannozzi wrote: > On Apr 10, 2012, at 16:26 , Lat?vi Max LAWSON DAKU wrote: > >> Did someone succeed in running a BG/P-mpixlf90-compiled ph.x >> executable? If so can she/he share his compilation setup with me? > the compilation setup that is fine for pw.x is fine for

[Pw_forum] problems modeling H2 adsorption on boron doped graphene sheet

2012-04-10 Thread Janet Wong
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[Pw_forum] Error in running the pwcond.x

2012-04-10 Thread Paolo Giannozzi
On Apr 9, 2012, at 9:23 , pankaj sahota wrote: > I also tried with the provided examples. I got the following output > of example12 > of espresso-4.3.2. > [] > # FROM IOTK LIBRARY, VERSION 1.2.0 > # UNRECOVERABLE ERROR (ierr=1) with very high probability: buggy compiler P. --- Paolo Giann

[Pw_forum] problem with average.x (average potential) calculation

2012-04-10 Thread Paolo Giannozzi
On Apr 10, 2012, at 24:39 , Tram Bui wrote: > For an input file of average.x calculation, and I defined the nfile=1, > since I have only one data file from pp.x calculation. I got an error > say: "nfile value is wrong". Would you please give me some > suggestion on what might be the issue? the i

[Pw_forum] ph.x on BG/P: does not seem to be functional

2012-04-10 Thread Paolo Giannozzi
On Apr 10, 2012, at 16:26 , Lat?vi Max LAWSON DAKU wrote: > Did someone succeed in running a BG/P-mpixlf90-compiled ph.x > executable? If so can she/he share his compilation setup with me? the compilation setup that is fine for pw.x is fine for ph.x as well. Not sure if and how well it works on

[Pw_forum] ph.x on BG/P: does not seem to be functional

2012-04-10 Thread Latévi Max LAWSON DAKU
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[Pw_forum] ph.x on BG/P: does not seem to be functional

2012-04-10 Thread Latévi Max LAWSON DAKU
Dear QE developers and users, I would like to run some phonons calculations on a BG/P, with QE-4.3.2. I have therefore compiled the code using a make.sys file which is adapted from $TOPDIR/INSTALL/Make.BGP (please see the attached make.sys file): tThe compilation went fine (excepts warning about

[Pw_forum] How to parallelize phonons

2012-04-10 Thread William Parker
I want to follow up on my last mailing. I have since found, thanks to some discussion with Alejandro R?bola, that, if I copy only the data-file.*.*.xml files from the _ph* directories into _ph0, the recover step works correctly. So my script goes something like this (using one processor per k-p

[Pw_forum] GW

2012-04-10 Thread Mansoureh Pashangpour
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[Pw_forum] xcrysden

2012-04-10 Thread Abolore Musari
Dear ramzi You can view this structure using xcrysden by using the following command xcrysden --pwi filename On 3/28/12, Tone Kokalj wrote: > On Tue, 2012-03-27 at 11:38 +0100, ramzi alaya wrote: >> Dear all, >> >> >> I have a file input structure Zinc blenbe relaxed, do I draw this >> structure