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Berry phase calculation failure
Date: 2017/02/06 17:06
Name: John Sham   <slyhb2126@163.com>

Dear Prof.Ozaki

I just tried to perform berry-phase calculation towards NaCl system according to the mannual.

The initial SCF step is normally finished, but unfortunately when I use "polB" and file"

nacl.scfout"to calculate the polarization of the system, it failed and comes to an end like

"found an overcomplete basis set".

I also check the source code of "polB" and the related line of this error:


/****************************************************
diagonalize Bloch matrix at k-points, k1 and k2
****************************************************/

for (ik=0; ik<2; ik++){

if (recalc[ik]){

Overlap_Band(OLP,S,MP,kpoints[ik][1],kpoints[ik][2],kpoints[ik][3]);

Eigen_HH(S,ko,fsize,fsize);

for (l=1; l<=fsize; l++){
if (ko[l]<OLP_eigen_cut){
printf("found an overcomplete basis set\n");
MPI_Finalize();
exit(0);
}
}

Maythis indicate that the eigenvector k cut of overlap matrix is supposed to be modified?

Would you please help me?

Many Thanks!

Sincerely,

John Sham
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Re: Berry phase calculation failure ( No.1 )
Date: 2017/03/02 22:39
Name: T. Ozaki

Hi,

I found that the problem happens when the optimization level of compiler is set
to higher level. Since 'Eigen_HH()' is the routine causing the problem, I modified
polB by directly applying #pragma optimization_level 1 to 'Eigen_HH()'.
I've confirmed that the problem seems to disappear without depending on the
optimization level of compiler users specify.

A patch is now available at
http://www.openmx-square.org/download.html

Regards,

TO
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