[Pw_forum] QE 5.1: "error in DGETRF" restarting vc-relax calculation

[V.Sokolov]

Dear Lorenzo,

Both the SVN (rev. 11155) version and the 5.1 one with your input.f90 
file work fine.
Many thanks for the prompt fix.

-- 
Vyacheslav Sokolov
Fiber Optics Research Center
Russian Academy of Sciences


> Dear V,
> there is indeed a bug, I think I have fixed it in the SVN version. If 
> you just want a quick work-around, replace PW/src/input.f90 with the 
> file attached and recompile.
>
> I have only done very basic testing on this fix, so please come back 
> to us if you find any strange behaviour.
>
> best regards and thank you for reporting
>
>
> On 09/06/2014 08:04 PM, V.Sokolov wrote:
>> Dear Quantum Espresso developers and users,
>>
>> There is a problem with QE 5.1.
>> If I try to restart vc-relax cell and atomic positions optimization,
>> pw.x (QE 5.1) terminates with the following message:
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>>
>>        Error in routine invmat (1):
>>        error in DGETRF
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>>
>>
>> The same task is restarted without problems in QE 5.0.3.
>>
>> As far as I can understand, the error occurs in
>>          CALL invmat (3, rot, overlap, value)
>> (sym_base.f90, line 240) since all elements of the rot(3,3) array are 
>> zero.
>>
>>
>> Help please...
>> Thank you in advance.
>>
>
>
>
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