[Wien] A new package for the Convergence Tests

2016-10-15 Thread Abderrahmane Reggad
Dear users of Wien2k Our group, because of the tedious task of convergence tests operation, has asked to our colleague Mr Benabdellah to develop a code that can do the job for us. The result is this beta version that needs improvement according to your remarks after trying it. You can download

[Wien] optic (transitions)

2016-10-15 Thread emami seyyed amir abbas
Dear users I obtained dielectric function curve (both real and imaginary). There are some peaks in imaginary part of dielectric function which correspond to transition on its band structure. How can i specify which transition in bands correspond to those peaks? Thanks in advance.

[Wien] A new package for the Convergence Tests

2016-10-15 Thread Abderrahmane Reggad
This the corrected link for the use of the package [Wien] A new package for the Convergence Tests -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Change of structure symmetry

2016-10-15 Thread delamora
Dear Tomas Are you a hokey player? I suppose not! The problem with this is that the cell goes from CXY to P then in the cell the number of atoms doubles. What I did is to see the positions of the changes of the atoms with sgroup Before sgroup: 1: X=0.5000 Y=0. Z=0.6300 2: