kazempoor at ph.iut.ac.ir wrote: > from pzpotrf : error # 47 > problems computing cholesky decomposition > > This is very strange because when I set nbnd=512 > the pw1.in and pw2.in run without any problem .
it is not strange. The diagonalization algorithm in PWscf is expected to work for a number of bands that is much smaller than the dimension of the basis set. It usually works great if you calculate occupied bands and a few unoccupied bands. The more bands you add, the more you are likely to run into numerical trouble. The error here occurs in a Scalapack routine (pzpotrf). Finding out why and how is a highly nontrivial task Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
