[Pw_forum] GIPAW memory problem?

[Aleksander Jaworski]

Dear Davide,

With diagonalization='cg' I'm getting almost same error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cdiaghg (123):
     S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

instead of:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cdiaghg (118):
     S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Conjugate-gradient diagonalization is also much slower in case of my
system.

Best,
Aleksander







On Thu, 22 May 2014 13:25:37 +0200, Davide Ceresoli
<davide.ceresoli at istm.cnr.it> wrote:
> Dear Aleksander,
>      I see that the memory problem is solved now. This problem
> instead (S matrix not positive, or Cholesky failed) is quite annoying,
> and I will try to debug it. It might take some time. I suspect
> it is due to the diagonalization routines of QE, not by GIPAW.
> 
> In the meanwhile, can you try diagonalization='cg' in gipaw?
> 
> Best,
>      Davide
> 
> 
> 
> On 05/21/2014 06:27 PM, Aleksander Jaworski wrote:
>> Dear Davide,
>>
>> Using SVN versions of QE and GIPAW my glass nmr inputs are passing
>> initialization step finally, but then I'm getting an error:
>>
>>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>       Error in routine cdiaghg (118):
>>       S matrix not positive definite
>>
>>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> I have checked with '-ndiag 1' flag and it is same.
>>
>> Do you have any ideas how to proceed further?
>> Seems that I'm really unlucky with my system or/and machine:):)
>>
>> greetings,
>> Aleksander
>>
>>