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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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