Re: [Wien] problem in lapw1

2013-04-11 Thread B. Yanchitsky
Peter Blaha wrote: The orthogonality check in lopw.f in version 12.1 is too strict. Please use the attached replacement of SRC_lapw1/lopw.f recompile: make, cp lapw1 .. Thanks for quick fix, everything is going smoothly now. Regards, Bogdan

[Wien] problem with lapw1 during supercell calculations

2011-05-21 Thread Pooja Rana
Respected Prof. Blaha and dear Wien2k users I am facing problem with lapw1 during scf of supercell in NaCl structure. The error as: lapw1.error 'SELECT' - no energy limits found for L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 I have tried all

[Wien] problem with lapw1 during supercell calculations

2011-05-21 Thread Peter Blaha
It does not help to repeat the same question again. With this info, nobody can help. Am 21.05.2011 09:44, schrieb Pooja Rana: Respected Prof. Blaha and dear Wien2k users I am facing problem with lapw1 during scf of supercell in NaCl structure. The error as: lapw1.error 'SELECT' - no energy

[Wien] problem in lapw1

2011-05-17 Thread Pooja Rana
Respected Prof. Blaha and dear Wien2k users I am facing problem with lapw1 during scf of supercell in NaCl structure. The error as: lapw1.error 'SELECT' - no energy limits found for L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 I have tried all