Hi,
Yes you can choose P instead of F. Beside this, it is important
to reduce the symmetry (e.g., from cubic to orthorhombic) for
atoms with an open shell (most free atoms are magnetic) in order to reach
the proper electronic ground state. I attached the struct file (P) that I
used for a free Na
Dear users.
I am trying to calculate cohesive energy. As it is mentioned in FAQ, we must
create FCC supercell and also use identical RKmax and RMT. Now i have two
question?
1- Can i choose Cubic (P) supercell instead of FCC. In other words, is there
any reason for that choosing?
2- what is
Are you using WIEN2k 14.2 with the patch to clmchange.f [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html,
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html
]?
On 8/17/2015 2:39 AM, Avijeet Ray wrote:
Dear Wien2k community and Prof.
Orthorhombic means that the lattice constants a, b and c are not
equal. P means primitive, which is one of the lattice types
(see Table 4.4 in users's guide). The unit cell for Na has
orthorhombic symmetry and is of lattice type P.
The wave function of the electronic state with the lowest total
Thank you dear Tran.
It was completely helpful.But what is the role of symmetry in calculating
cohesive energy as you said reduce cubic to orthorhombic for open shell
atoms.Also for Na which is open sell, you use P instead of orthorhombic.
___
Wien
Since I'm interested in the parity(+/-) on the high symmetric points, shifting k-vectors arbitrarily from those points will not gonna help in my case. I checked the structure by grep PGBSYM *, and turns out that it is a nonsymmorphic structure. Can you give me another idea/trick to
Dear Wien2k community and Prof. Blaha,
I am trying to do spin orbit calculation of a system having both d and f
electrons. When I am doing spin orbit calculation with magnetization along
z direction it is fine but when I am changing the magnetization direction
(e.g. 100, 110 etc) then select
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