Re: [Wien] how to increase precision of calculations?

2014-12-03 Thread Martin Gmitra
Dear Peter, Thank you for your effort. I have modified lapwso and lapw1 so that 1/3 and 2/3 are entered in machine precision. The non-continuous behavior stays the same even with your suggestions for RKmax=10, Emax=.9 and adding RLOs in case.inso (could you comment please why consider RLOs in

[Wien] Supercell structure co-ordinates are different in Wien2k and PHON

2014-12-03 Thread venkatesh chandragiri
Dear Sir, I have planned to carry out the Phonon density of states analysis of alloy with a cubic structure. The initial structure file contains 12 atoms with a primitive type.Now, I have generated 2x2x2 supercell using the same struct file (contains 12 number of atoms) in both Wien2k and PHON

Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON

2014-12-03 Thread Fecher, Gerhard
The 12 atoms cell is obviously not the P 1 (space group 1) but P m (space group 6) cell I do not know why the supercell program keeps mirror operations. Is there a wanted or necessary reason for this behaviour ? It is easy to check that the P 1 cell contains 16 atoms (sgroup finds F m-3m with