[Pw_forum] starting_magnetization problem

[Weyl Fang]

Dear Zhou

Thank you very much for your kindly reply. I will follow your suggestion 
to do some test.
Thanks again!

Weyl


于 2010/7/25 15:23, pw_forum-request at pwscf.org 写道:
> Message: 3
> Date: Sun, 25 Jul 2010 13:29:01 +0800
> From: Weyl Fang<weylfang at gmail.com>
> Subject: [Pw_forum] starting_magnetization problem
> To: pw_forum at pwscf.org
> Message-ID:<4C4BCB9D.2040100 at gmail.com>
> Content-Type: text/plain; charset=GB2312
>
> Dear all,
>
> Recently i want to do a spin polarization calculation. After I read the
> pw.x input file description, i know if i set the tot_magnetization to
> unspecified the amount of electronic magnetization is determined during
> the self-consistent cycle. So i set the tot_magnetization to
> unspecified. But when i execute pw.x, i get a error message some
> starting_magnetization MUST be set. But i get the message" If you fix
> the magnetization with "tot_magnetization", you should not specify
> starting_magnetization." from the pw.x input file description. If i
> still should specify the starting_magnetization? And If i want the
> amount of electronic magnetization determined during the self-consistent
> cycle, how should i specify the starting_magnetization?
>
> Thanks for your help!
>
> Weyl
>
> ===========================================================================
>
> Weyl FANG
> Graduate student in Chemical Engineering
> State Key Laboratory of Materials-oriented Chemical Engineering
> College of Chemistry and Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
> ****************************************************************************************************************
> Email: weylfang at gmail.com
> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China
> ********************************************************************* *******************************************
>
>
>
>
> ------------------------------
>
> Message: 4
> Date: Sun, 25 Jul 2010 15:11:14 +0800
> From: "Huiqun Zhou"<hqzhou at nju.edu.cn>
> Subject: Re: [Pw_forum] starting_magnetization problem
> To: "PWSCF Forum"<pw_forum at pwscf.org>
> Message-ID:<92222650104D438D820AC98BE3172008 at solarflare>
> Content-Type: text/plain; format=flowed; charset="ISO-8859-1";
> 	reply-type=original
>
> The manual is a little bit misleading. It just says implicitly: don't
> let both tot_magnetization and starting_magnetization appear in
> your input file simutanously, they are mutual exclusive. For your
> purpose, you just need to define starting_magnetization and don't
> bother yourself with defining tot_magnetization = -1 in the input,
> which is not allowed according to your practice although it should
> be OK logically.
>
> huiqun zhou
> @earth sciences, nanjing university, china
>
> ----- Original Message -----
> From: "Weyl Fang"<weylfang at gmail.com>
> To:<pw_forum at pwscf.org>
> Sent: Sunday, July 25, 2010 1:29 PM
> Subject: [Pw_forum] starting_magnetization problem
>
>
>    
>> Dear all,
>>
>> Recently i want to do a spin polarization calculation. After I read the
>> pw.x input file description, i know if i set the tot_magnetization to
>> unspecified the amount of electronic magnetization is determined during
>> the self-consistent cycle. So i set the tot_magnetization to
>> unspecified. But when i execute pw.x, i get a error message some
>> starting_magnetization MUST be set. But i get the message" If you fix
>> the magnetization with "tot_magnetization", you should not specify
>> starting_magnetization." from the pw.x input file description. If i
>> still should specify the starting_magnetization? And If i want the
>> amount of electronic magnetization determined during the self-consistent
>> cycle, how should i specify the starting_magnetization?
>>
>> Thanks for your help!
>>
>> Weyl
>>
>> ===========================================================================
>>
>> Weyl FANG
>> Graduate student in Chemical Engineering
>> State Key Laboratory of Materials-oriented Chemical Engineering
>> College of Chemistry and Chemical Engineering
>> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
>> ****************************************************************************************************************
>> Email: weylfang at gmail.com
>> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,
>> Nanjing, Jiangsu, China
>> *********************************************************************
>> *******************************************
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>      
>
>
>
> ------------------------------
>
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>
> End of Pw_forum Digest, Vol 37, Issue 56
> ****************************************
>    


-- 
===========================================================================
Weyl FANG
Graduate student in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
****************************************************************************************************************
Email: weylfang at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China
********************************************************************* *******************************************