[Pw_forum] How to solve the problem: "problems computing cholesky decomposition"

[Wang Qinjing]

Dear Eyvaz:

I've solved the problem by changing 'diagonalization' from default value to 'CG' mode. That means the default diagonalization mode is unstable.

Thank you for your advice.

Yours Wang


-------------------------------------------------------
Wang Qinjing
Physics Department, Fudan University, Shanghai, China
???
???????
014019019 at fudan.edu.cn


----- Original Message ----- 
From: "Eyvaz Isaev" <eyvaz_isaev at yahoo.com>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Saturday, June 07, 2008 9:01 PM
Subject: Re: [Pw_forum] How to solve the problem: "problems computing cholesky decomposition"


> Dear Wang,
> 
> --- Wang Qinjing <041019019 at fudan.edu.cn> wrote:
> 
>> Dear PWSCF users: 
>> 
>> I am a new user of the PWSCF. 
> 
> You are welcome! 
> 
>>I met a problem when I did a simple SCF calculation.
> The CRASH file is as
>> follows:
>> 
>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      task #         6
>>      from  pzpotrf  : error #        54
>>       problems computing cholesky decomposition
>> 
>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> 
>> If I change the number of atoms "nat" from 9 to 3 in
>> my input file, there is not any problem.
>> 
>> What could I do to solve this problem? Thank you in
>> advance. 
> 
> I suppose nobody can help you until you post your
> input file.
> Besides, please provide your affiliation. This is
> accepted Netiquette by default in this forum.
> 
> Bests,
> Eyvaz.
> 
>> Yours Wang
>> > _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 
> 
> 
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev, 
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
> Condensed Matter Theory Group, Uppsala University, Sweden 
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
> 
> 
>      
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