[Wien] [Wien2k Users] lapw.error Cholesky INFO

2010-03-12 Thread Ghosh SUDDHASATTWA
Dear Wien2k users, I was working with an intermetallic compound with space group Pm-3m The SCF gave an error and the lapw1.error showed the following Cholesky INFO=2118 'SECLR4'-POTRF (Scalapack/LAPACK) failed Can anybody tell me what this means and how we can remove these type of

[Wien] [Wien2k Users] lapw.error Cholesky INFO

2010-03-12 Thread Peter Blaha
Either your struct file is wrong (two atoms at identical position) or case.in1 is wrong (energy parameters of APW and LO identical), or RKMAX is unreasonably large, Ghosh SUDDHASATTWA schrieb: Dear Wien2k users, I was working with an intermetallic compound with space group Pm-3m The

[Wien] [Wien2k Users] lapw.error Cholesky INFO

2010-03-12 Thread Ghosh SUDDHASATTWA
] [Wien2k Users] lapw.error Cholesky INFO Either your struct file is wrong (two atoms at identical position) or case.in1 is wrong (energy parameters of APW and LO identical), or RKMAX is unreasonably large, Ghosh SUDDHASATTWA schrieb: Dear Wien2k users, I was working with an intermetallic