[Wien] error in lapw1 at cycle4

2008-06-23 Thread samaneh javan
Dear Users, I read userguide and plot my band structure according to that. The process is after a successful scf making case.klist_band x lapw1 -band x lapw2 -qtl -band editing case.insp x spaghetti plot ... my questions: 1- I saw case.energy but I want to know from which file

[Wien] error in lapw1 at cycle4

2008-05-18 Thread samaneh javan
Dear Users, I encountered with the following error before in lapw1 at cycle 3, I used the following procedure as prof. Blaha answered there was everything ok, but know in another run I have the same error at cycle 11 ,linearization is at the first cycle, then what should I do now? Prof. answered

[Wien] error in lapw1 at cycle4

2008-05-08 Thread Peter Blaha
Probably due to the-in1new 3 switch Continue with -in1orig; but try to identify the problem by inspecting case.in1 (probably the energies of a LO and APW for the same l are too close). This error can also occur, when your struct file is "wrong" (specifying 2 atoms at the same position, w

[Wien] error in lapw1 at cycle4

2008-05-07 Thread samaneh javan
Dear users, I start a run_lapw -cc 0.0001 -in1new3 for a fcc unit cell but after 4 cycle it stops because of the followed error at lapw1: Cholesky INFO =12935 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Would you please help me? Is there anything wrong with the method of diagonalizatio