[Wien] GaAs: error SCF!!

2010-11-10 Thread Lyudmila V. Dobysheva
09 Nov 2010 20:26:10 Jose Alfredo Camargo Martinez wrote: forrtl: severe (24): end-of-file during read, unit 5, file /home/sork/WIEN2k/GaASI/GaASI.in1 Check GaAs.struct, I'm almost sure it is correct. Dear Jose, It's better to send us your struct and in1 files. Best wishes Lyudmila

[Wien] GaAs: error SCF!!

2010-11-10 Thread Peter Blaha
GaAs does not have inversion symmetry, thus it should use case.in1c and not case.in1. Check your struct file (for inversion), and lapw1.def. In the latter case.in1c should be listed. Eventually you have the same problem in x_lapw as was listed before on the mailing list, when automatic

[Wien] GaAs: error SCF!!

2010-11-10 Thread Jose Alfredo Camargo Martinez
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101110/c488605a/attachment.htm -- next part -- A non-text

[Wien] mbj on Diamond

2010-11-10 Thread Kamil Klier
Dear Prof. Blaha, Your attached brj.j triggers the following error message after a crash in our CFN-BNL environment: *** LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred