[Pw_forum] Periodicity

2013-06-26 Thread Yantao Wu
mailman/listinfo/pw_forum > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > International Centre for Theoretical Physics, Trieste. Italy. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130626/4cc315f5/attachment.html

[Pw_forum] Periodicity

2013-06-26 Thread Yantao Wu
k you much, Yantao Wu, Undergraduate Student, Harvey Mudd College 15' -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130626/27a92071/attachment.html

[Pw_forum] pw.x: start MD with defined velocity

2013-06-26 Thread Steve Schmerler
On Jun 26 16:03 +0200, Steve Schmerler wrote: > Hello > > I have a MD run which I want to repeat from some point, using the same > velocities from that time step. pw.x doesn't have an input card > ATOMIC_VELOCITIES like cp.x, so I need to perform a restart. This is not documented on the web site

[Pw_forum] scf exit without error messag

2013-06-26 Thread Giuseppe Mattioli
Dear Sakhraoui Taoufik We do not understand too, with such a minimal information... Yours Giuseppe On Wednesday 26 June 2013 15:41:34 Sakhrawi Taoufek wrote: > Dear all, > > I do self consistent calculation for fr relaxed structur, after few minutes > the it stops without printing any error

[Pw_forum] pw.x: start MD with defined velocity

2013-06-26 Thread Steve Schmerler
Hello I have a MD run which I want to repeat from some point, using the same velocities from that time step. pw.x doesn't have an input card ATOMIC_VELOCITIES like cp.x, so I need to perform a restart. However, I don't have the prefix.md (and prefix.update) file. Therefore, I need to create it

[Pw_forum] scf exit without error messag

2013-06-26 Thread Hadi Arefi
Dear Sakhraoui, It happens the same to me when I am run out of space on the disk. Best, Hadi. -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Giuseppe Mattioli Sent: 26 June 2013 15:29 To: Sakhrawi Taoufek; PWSCF Forum Subject:

[Pw_forum] scf exit without error messag

2013-06-26 Thread Sakhrawi Taoufek
t yahoo.com == -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130626/ebb679b0/attachment.html

[Pw_forum] HgTe

2013-06-26 Thread Pascal BOULET
-- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130626/8943829e/attachment.html

[Pw_forum] HgTe

2013-06-26 Thread sara barati
are 6s26p0.55d9.55f0. Which one is correct? could anyone help me with this? I attached the converted file to this email. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130626/be211ac1/attachment.html -- next part

[Pw_forum] HgTe

2013-06-26 Thread Lorenzo Paulatto
75252 Paris C?dex 5 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130626/f0815037/attachment.html

[Pw_forum] Intermediate restart

2013-06-26 Thread Giuseppe Mattioli
Dear Simone If I understand well, you want to create a restart point and you want to store it for possible further restarting/post processing of data. It can be surely done, but not with "internal" pw keywords. You may use a script like this: #!/bin/sh ...(environment variables, depending on

[Pw_forum] Intermediate restart

2013-06-26 Thread simone marocchi
? > > > > Thanks for your help > > > > Sincerely, > > Simone Marocchi, > > PhD student, > > University of Modena and Reggio-Emilia > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pw

[Pw_forum] increasing the parameter npk

2013-06-26 Thread Lorenzo Paulatto
On 06/26/2013 09:20 AM, eitan eidelstein wrote: > hello, > is there any problem in increasing npk to 40? > (except of memory and run time needed). > No problem, there are actually very few arrays statically dimensioned to npk, the memory impact should be minimal. In case it was part of your

[Pw_forum] increasing the parameter npk

2013-06-26 Thread eitan eidelstein
hello, is there any problem in increasing npk to 40? (except of memory and run time needed). thanks, eitan. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130626/55505a25/attachment.html