[Wien] Formula to calculate lattice constant from cubic volume

2013-11-30 Thread Naseem Hassan
Dear Members I saw a formula to calculate lattice constant from cubic volume but was not able to locate its reference or derivation. The formula is Lattice constant = 0.529116(4×volume)^0. I know it might be easiest question to be asked here at this level but unfortunately could not find

[Wien] enery of px, py, .. orbitals

2013-11-30 Thread ali ghafari
Dear Prof. Blaha and Users I have seen at case.scf file (page 42 of UG) we can find out some information about each atom in the structure. But how can I find enery of each orbitals of atom in the structure (i.e. px,py,pz, dx2-y2, dz2, ...)  Best Regards Ali

Re: [Wien] Formula to calculate lattice constant from cubic volume

2013-11-30 Thread Kurt Lejaeghere
Dear Naseem this formula is only valid for fcc lattices when the volume is expressed in bohr^3 and when you want the lattice constant in angstrom. In that case, there are 4 atoms in the conventional unit cell, so the conventional unit cell has a volume of 4 times that of the primitive

Re: [Wien] Formula to calculate lattice constant from cubic volume

2013-11-30 Thread Naseem Hassan
Thank You so much for clearing the things kindly. On Sat, Nov 30, 2013 at 4:05 PM, Kurt Lejaeghere kurt.lejaegh...@ugent.bewrote: Dear Naseem this formula is only valid for fcc lattices when the volume is expressed in bohr^3 and when you want the lattice constant in angstrom. In that

[Wien] Fixed spin calculations with antiferromagnetic order

2013-11-30 Thread Alaska Subedi
Dear Prof. Blaha and others, Is it possible to do fixed spin moment calculations for antiferromagnetic order in Wien2k? Thanks, Alaska ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] Fixed spin calculations with antiferromagnetic order

2013-11-30 Thread tran
No, it is not possible to fix the spin moment in a sphere. Only the total spin moment in the unit cell can be fixed. On Sat, 30 Nov 2013, Alaska Subedi wrote: Dear Prof. Blaha and others, Is it possible to do fixed spin moment calculations for antiferromagnetic order in Wien2k? Thanks,

[Wien] berryphase

2013-11-30 Thread Shahrbano Raheme
Dear Prof. Rubel, and Sheikh,   it's good to hear that everything worked with the fresh install. I am  also interested to trace the origin of your previous problems, but I  cannot reproduce the error. If you still have an access to the previous  installation and can reproduce both correct and