**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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