[Pw_forum] Fwd: Re: Re: GIPAW memory problem?

[Davide Ceresoli]

Dear Aleksander,
     I've run you NMR calculation till the end and there was no crash.
I've sent you the output files and everything looks ok to me.

It must a compiler/library problem. Which blas and lapack libraries
are you using? those of MKL or other implementations?

Best,
     Davide



On 06/03/2014 04:58 PM, Davide Ceresoli wrote:
> Dear Aleksander,
>      in this moment I have only 2 CPUs for debugging, and it's
> going really slow.
>
> I suspect that the problem is due to the recent changes to
> GIPAW/src/compute_u_kq.f90, in how u_{k+q} is initialized from
> the wavefunction at k. I think that the orthogonalization
> is lost here.
>
> Maybe the others developers can help me, by telling if this
> is the proper way to diagonalize the hamiltonian at fixed
> KS potential.
>
> Best wishes,
>      Davide
>
>
>
>
> On 06/03/2014 10:11 AM, Paolo Giannozzi wrote:
>> On Mon, 2014-06-02 at 22:39 +0200, Aleksander Jaworski wrote:
>>
>>> I would like to ask you if there are any improvements appearing
>>> on the horizon regarding my gipaw problems :)
>>
>> if the overlap matrix is not positive definite (and if the code
>> says it isn't, it isn't), the solution of the secular equation
>> (H-Se)\psi=0 is not possible, unless you find a way to keep
>> eigenvectors of S with nonpositive eigenvalues out of business.
>>
>> P.
>>
>>> best,
>>> Aleksander
>

-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR Institute of Molecular Science and Technology (CNR-ISTM)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at istm.cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
   Website: http://sites.google.com/site/dceresoli/
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