non-collinear: "LAPACK: Routine ZPOTRF failed
2010-09-19 09:14阅读：
I also ran into this problem, but I found a solution. The problem
comes from doing previous calculations with a reduced k-point mesh
produced by symmetry operations.
I imagine you generated the k-mesh automatically. The failed SOC run should have produced an IBZKPT file. If you peek inside it, you should see all the kpoints reported with a weighting factor of 1. If this is the case, take this file, and rename it KPOINTS. Setting ISYM=0, re-do your collinear calculation using this new file to generate your kpoint mesh. The WAVECAR and CHGCAR files you produce should be compatible with SOC calculations. Just make sure you use the exact same k-point mesh and set NBANDS = 2*collinear-run value.
I imagine you generated the k-mesh automatically. The failed SOC run should have produced an IBZKPT file. If you peek inside it, you should see all the kpoints reported with a weighting factor of 1. If this is the case, take this file, and rename it KPOINTS. Setting ISYM=0, re-do your collinear calculation using this new file to generate your kpoint mesh. The WAVECAR and CHGCAR files you produce should be compatible with SOC calculations. Just make sure you use the exact same k-point mesh and set NBANDS = 2*collinear-run value.