[Pw_forum] Fw: isolated atom

2009-09-24 Thread Gabriele Sclauzero
---------- > *From:* Lorenzo Paulatto mailto:paulatto at > sissa.it>> > > *To:* PWSCF Forum mailto:pw_forum at pwscf.org>> > *Sent:* Wednesday, September 23, 2009 4:47:56 PM > > *Subject:* Re: [Pw_forum]

[Pw_forum] Fw: isolated atom

2009-09-24 Thread Gabriele Sclauzero
Maybe there is a bit of misunderstanding: I think that Stefano was referring to fixed occupations, while Lorenzo to occupations given from input. I just want to point out that these are two different options to the occupations keyword in the &system namelist (Ali, please read carefully the do

[Pw_forum] Fw: isolated atom

2009-09-24 Thread Duy Le
91 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > -- > *From:* Lorenzo Paulatto > *To:* PWSCF Forum > *Sent:* Wednesday, September 23, 2009 4:47:56 PM > *Subject:* Re: [Pw_forum] Fw: isolated atom > > In data 23 settembre 2009 alle o

[Pw_forum] Fw: isolated atom

2009-09-24 Thread ali kazempour
-2: +98 311 391 2375 From: Lorenzo Paulatto To: PWSCF Forum Sent: Wednesday, September 23, 2009 4:47:56 PM Subject: Re: [Pw_forum] Fw: isolated atom In data 23 settembre 2009 alle ore 15:40:55, ali kazempour ha scritto: > But esspresso don't allow

[Pw_forum] Fw: isolated atom

2009-09-23 Thread Lorenzo Paulatto
In data 23 settembre 2009 alle ore 15:40:55, ali kazempour ha scritto: > But esspresso don't allow fixed occupation for spin-polarized Dear Ali, it does! You have to specify the occupations for spin up then, on a new line, for spin down. that's all cheers -- Lorenzo Paulatto SISSA & DEM

[Pw_forum] Fw: isolated atom

2009-09-23 Thread Stefano de Gironcoli
use nosym=.true. and tot_magnetization=2 with fixed occupations stefano ali kazempour wrote: > > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > - Forwarded Message ---

[Pw_forum] Fw: isolated atom

2009-09-23 Thread ali kazempour
2375 From: Stefano de Gironcoli To: PWSCF Forum Sent: Wednesday, September 23, 2009 2:57:22 PM Subject: Re: [Pw_forum] Fw: isolated atom use nosym=.true. and tot_magnetization=2 with fixed occupations stefano ali kazempour wrote: > > > Ali Kazempour > Physics department, Isfa

[Pw_forum] Fw: isolated atom

2009-09-23 Thread ali kazempour
Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 - Forwarded Message From: ali kazempour To: pw Sent: Wednesday, September 23, 2009 2:03:36 PM Subject: iso