[Wien] problem

2012-12-01 Thread AJAY SINGH VERMA
: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121201/062c86ed/attachment.htm

[Wien] Error in LAPW0

2012-12-01 Thread AJAY SINGH VERMA
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121201/85095951/attachment.htm

[Wien] Error in LAPW0

2012-12-01 Thread Gavin Abo
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[Wien] problem

2012-12-01 Thread Peter Blaha
You cannot simply IGNORE warnings and errors during init_lapw. Whenever an error occurs, it is quite natural that following steps (like run_lapw) will not work. The first WARNINGS after nn means, that your atoms had wrong equivalency and were automatically regrouped. While this has been

[Wien] zfft3d.F

2012-12-01 Thread Peter Blaha
In an official WIEN2k installation (unsing siteconfig) Makefile is not used, but we use Makefile.orig. This does not use zfft3.o anymore. PS: The fftw4 interface was done by some student. Unfortunately it introduced severe problems, which I could not even solve so far for all possible

[Wien] Tr : inst-correct

2012-12-01 Thread Peter Blaha
case.inst looks ok, provided your AFM structure is such that 1st and 3rd atom are up, and 2nd,4th are dn k-points: testing Am 01.12.2012 00:22, schrieb Mourad Karima: Dear All I'm studing a 8 atoms supercell of Antiferromgnetic ,all oxygen is nonmagnetic kgen in ferromagnetic

[Wien] zfft3d.F

2012-12-01 Thread Laurence Marks
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[Wien] Possible error in LAPW2 code

2012-12-01 Thread McLeod, John
Hello WIEN2k users, I am using WIEN2k version 11.1. In L2MAIN.F line 747 reads: IF(myid_vec*ibpp*iblock+i-1.GT.n-(nlo+nlon+nlov)) EXIT If I understand what this part of the code is doing properly, I think it should be a .GE. condition rather than a .GT. condition. To explain my line of