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
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
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
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
Dear Prof. Blaha and others,
Is it possible to do fixed spin moment calculations for
antiferromagnetic order in Wien2k?
Thanks,
Alaska
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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,
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
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