[Pw_forum] Gamma-point tricks

Mon Jul 23 12:12:40 CEST 2012

Thanks alot for responses.

Problem was with the k-points card in the input file.

Problem solved.

Henry Otunga
Dept Physics
Maseno University
Kenya

--- On Sun, 7/22/12, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:

From: pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>
Subject: Pw_forum Digest, Vol 61, Issue 61
To: pw_forum at pwscf.org
Date: Sunday, July 22, 2012, 1:55 PM

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Today's Topics:

   1. Gamm-point tricks (henry odhiambo)
   2. Re: Gamm-point tricks (Duy Le)
   3. Re: Gamm-point tricks (bramha pandey)
   4. Re: Gamm-point tricks (Giuseppe Mattioli)
   5. Etot in cp.x vs pw.x (sylvian)

----------------------------------------------------------------------

Message: 1
Date: Sun, 22 Jul 2012 05:14:43 -0700 (PDT)
From: henry odhiambo <henod2001 at yahoo.com>
Subject: [Pw_forum] Gamm-point tricks
To: pw_forum at pwscf.org
Message-ID:
    <1342959283.201.YahooMailClassic at web122502.mail.ne1.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"

Dear users,
?
I am doing phonon calculation using the code ph.x
?
However, I get the error message bellow:
?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
????? from phq_readin : error #???????? 1
????? cannot start from pw.x data file using Gamma-point tricks

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
?
I never experienced this before.
?
Could someone, please, help me identify the problem.
?
Henry Otunga
Dept. of Physics
Maseno University
Kenya

?
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Message: 2
Date: Sun, 22 Jul 2012 08:23:06 -0400
From: Duy Le <ttduyle at gmail.com>
Subject: Re: [Pw_forum] Gamm-point tricks
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
    <CAF-j6z-XpAMeu34w=VkTMWNn--1PReeq19LtCU+58ONh3QBjPw at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

Someone has asked exactly the same question not long ago. Google it for
more details.
Basically, you can not use Gamma only calculation.
----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle

On Sun, Jul 22, 2012 at 8:14 AM, henry odhiambo <henod2001 at yahoo.com> wrote:

>  Gamma-point tricks
>
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Message: 3
Date: Sun, 22 Jul 2012 19:16:07 +0530
From: bramha pandey <pandey.bramha at gmail.com>
Subject: Re: [Pw_forum] Gamm-point tricks
To: PWSCF Forum <pw_forum at pwscf.org>, henod2001 at yahoo.com
Message-ID:
    <CAC2dNGEHSbWO_ja9uhJUtKJEaaGcPOUxfZzQy-eF2UEhN+qneQ at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

Dear Henry,
you can firstly set k-points automatic in scf input file run, then it will
help i hope so.

On Sun, Jul 22, 2012 at 5:44 PM, henry odhiambo <henod2001 at yahoo.com> wrote:

> Dear users,
>
> I am doing phonon calculation using the code ph.x
>
> However, I get the error message bellow:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from phq_readin : error #         1
>       cannot start from pw.x data file using Gamma-point tricks
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I never experienced this before.
>
> Could someone, please, help me identify the problem.
>
> Henry Otunga
> Dept. of Physics
> Maseno University
> Kenya
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

-- 
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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Message: 4
Date: Sun, 22 Jul 2012 16:16:51 +0200
From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Subject: Re: [Pw_forum] Gamm-point tricks
To: pw_forum at pwscf.org
Message-ID: <20120722161651.8tkqyhwhz4040840 at webmail.sic.rm.cnr.it>
Content-Type: text/plain;    charset=ISO-8859-1;    DelSp="Yes";
    format="flowed"

More specifically, if your pw.x calculation has been performed by  
using K_POINTS (gamma), you should perform an additional calculation  
starting from your converged system, and using

K_POINTS (automatic)
1, 1, 1, 0, 0, 0

HTH

Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

> Dear Henry,
> you can firstly set k-points automatic in scf input file run, then it will
> help i hope so.
>
> On Sun, Jul 22, 2012 at 5:44 PM, henry odhiambo <henod2001 at yahoo.com> wrote:
>
>> Dear users,
>>
>> I am doing phonon calculation using the code ph.x
>>
>> However, I get the error message bellow:
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>       from phq_readin : error #         1
>>       cannot start from pw.x data file using Gamma-point tricks
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> I never experienced this before.
>>
>> Could someone, please, help me identify the problem.
>>
>> Henry Otunga
>> Dept. of Physics
>> Maseno University
>> Kenya
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Ph.D Student Indian School of Mines(ISM)
> Dhanbad, INDIA.
>

------------------------------

Message: 5
Date: Sun, 22 Jul 2012 23:55:15 +0300
From: "sylvian" <sylviankahane at gmail.com>
Subject: [Pw_forum] Etot in cp.x vs pw.x
To: <pw_forum at pwscf.org>
Message-ID: <000001cd684c$4d194f80$e74bee80$@com>
Content-Type: text/plain; charset="us-ascii"

Hello

cp.x is printing an Etot at the end of the run (in my case something like
-47 Ha). Taking its state at the end of the run, i.e. ions positions and
charge density, as an input to pw.x (admittedly with a different
pseudopotential)  I am getting a "total energy" differing by an order of
magnitude (in my case -800 Ry).

I guess that these two quantities are supposed to be somehow related, so
what are they representing and why are they so different ? 

---------------------------------------------------

Sylvian Kahane 

Nuclear Research Center - Negev

P.O.Box 9001, Beer-Sheva, 84190

Israel

Physics Dept. fax: 972-8656-7878

email:  <mailto:skahane at bgumail.bgu.ac.il> sylviankahane at gmail.com

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