Dear Wien2k Users, I am using Wien2k_10.01 version on Ubuntu 9.10 platform. I have met some difficulties during calculations of complex cases i.e. without inversion symmetry. First iteration of scf cycle goes without any problems, but in the second cycle instead of running lapw1c, lapw1 procedure started. I have noticed that in lapw2.def the following lines are present (during the first iteration while lapw2c executing):
2,'case.nsh', 'unknown','formatted',0 3,'case.in1', 'unknown','formatted',0 4,'case.inso', 'unknown','formatted',0 5,'case.in2c', 'old', 'formatted',0 I suppose there should be case.in1c file as unit 3, shouldn't it? So, my question is: how to fix it to get correct *.def files (I think that the problem is there, or maybe it is deeper)? I will be very grateful for all pieces of advice with best wishes Maciej Pylak