DGETRF subroutine which calls the XERBLA error handler (in lapack.f). I ran example24 without problem. So the error might be due to my system or the pseudo-potential, but with so many parameters, for me it's hard to see what went wrong. I am ignorant to programming, so digging into the source code is not a good cnoice. I ask for your hints and suggestions. here are some further information and questions.
1) the error appears after printing out the ionic contribution. So it's somewhere in calculating efg_corr. 2) Could it be something related to metallic phase? I used band smearing. 3) Does the recon file have more restriction than being norm-conserving? I noticed that in atomic_doc/pseudo-gen directory, two files were used to generate Si pseudopotential and reconstruction file. In si_nc_paw.in, there's a line file_pseudopw='SiPBE_nc.bad'. Why does one need separate files for generating pseudopoetial and reconstruction file? 4) Is it related to symmetry? I am calculating a bulk system with no symmtry except 3 translational vectors. I used ibrav=14. I appreciate your help and suggestions! Lilong