[Wien] Error in DSTART: 'ROTDEF' - no symmetry operation found.

2015-08-27 Thread Marzieh Gh
Dear Prof.Blaha * I am running wien version 13 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. * The purpose of my calculations is to get quantity structure and optic. * I am running supercell of

Re: [Wien] Error in DSTART: 'ROTDEF' - no symmetry operation found.

2015-08-27 Thread Gavin Abo
I ran x nn on the supercell1 file that you sent in WIEN2k 14.2 and it fails: username@computername:~/Desktop/KTiOPO4$ ls supercell1 username@computername:~/Desktop/KTiOPO4$ mv supercell1 KTiOPO4.struct username@computername:~/Desktop/KTiOPO4$ x nn specify nn-bondlength factor: (usually=2) [and