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/
+--------------------------------------------------------------+
