----------
> *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]
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
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
-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
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
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 ---
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
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