Following Hund’s rules, the atomic ground state for Si and Ge is spin-polarized
(‘open shell’):
https://www.webelements.com/silicon/atoms.html
Hence, yes, you need -sp to find a meaningful value for the free atom total
energy.
Stefaan
Van: Wien
Feel free to correct me if I'm wrong, but I think Si and Ge have an even
number of electrons (or paired electrons).
For Si, 4 electrons in the 3s^2 3p^2. For Ge, 4 electrons in the 4s^2
4p^2. [1]
This making them closed shell [2].
In Prof. Blaha's example for free atoms [3], spin-polarized
Did the VASP article use the pre-compiler flag -DNGXhalf [1], which is
used for large supercells and molecules with only 1 k-point (Gamma) and
is roughly twice as fast and uses half the memory [2]? As far as I
know, WIEN2k doesn't have a similar pre-compiler flag to this.
Or did they use
Dear Peter Sir,
Do Si [S^23P^4] and Ge [4S^24P^2] are also an open shell case?
Because my Si atomization energy is fluctuating without -sp switch after 55 scf
cycles also.
Sincerely
Chin
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This is going to be tough! For the start, I would check the structure. Do
"x struct2cif" then cif2struct case.cif. I am sure there is more symmetry
than P1.
Next, you need mpi. Without it, give up.
On Nov 2, 2017 12:50 PM, "Chouaib AHMANI FERDI" <
ahmaniferdichou...@gmail.com> wrote:
> Thank
1) Should I always run -sp calculation for atomization energy? I read
for O2, N2 etc it is necessary but for other elements like Mg, Ba, Ge or
Si) I am not sure.
You should run spin-polarized, if it is necessary. This is for
free atoms: open shell atoms (Li-yes, Be-no;B-yes,.)
Greetings Wien2k users,
I came across an article which is about some first principle calculations
on olivine LiFe2O3 doped with Cr (x=0.03), For this purpose, they had to
construct a supercell 2x2x2, they ended with 224 atoms in the cell.
This is a passage of the article :
"Only one Gamma point
Thank you very much for your response,
I have tried to reduce size of the supercell and ended with 336 atoms. I
have done what you said and accepted the symmetry proposed by sgroup (it
was 1_P1, I don't know if it is any different from P) now the
initialization phase is done successfully, but it
You must have made an error when changing NMATMAX or during
recompilation, or NMATMAX is still not large enough...
Check $WIENROOT/SRC_lapw1/param.inc for the value of NMATMAX. Eventually
change it manually and then recompile.
On 11/01/2017 10:46 AM, sandeep Kumar wrote:
Dear Wien2k
You have to distinguish between an
atomization energyanda formation energy (from stable elementary
forms).
For example for MgO you need to calculate the free atoms Mg and O
(spinpolarized) for the atomization energy, as described by you.
For the formation energy, you would
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