Re: [Wien] Problems of calculating the effective U and setting shift during the supercell procedure

2022-11-18 Thread Peter Blaha 
Please note that this procedure is limited and gives only some estimate 
of U (usually a fairly large one).


NiO: No, you don't need a shift. This shift is for surfaces or when 
generating heterostructures.


Fe3Al: Why do you have 12 atoms ? Is this not an FCC structure and one 
f.u. is enough. There is no need to run Fe3Al in a P lattice which is 4 
times as large.


However, you can use supercell to generate from the FCC lattice a 
primitive cubic one (P) and a 1x1x1 supercell. This would contain 12 
atoms and is probably big enough.


Best regards

Peter Blaha


Dear WIEN2k experts and users,

I am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am 
learning to calculate the effective U following the note “Calculating 
the effective U in APW methods. NiO” by Georg K.H. Madsen and Pavel 
Novak. I have two problems about this topic.


One is about generating a supercell. I generated the NiO.struct as the 
following: first get the NiO.cif from the external database, then by 
cif2struct to generate NiO.struct. During the supercell procedure, I 
set the numbers of xyz direction are all 2, but I am not sure how to 
set the optional shift (I think in this case I should set the optional 
shift are all 0?).


The other problem is if a supercell is required when we calculate the 
effective U. I am considering the material of Fe3Al, in which exist 12 
Fe atoms. In this case, do I have to generate a supercell of Fe3Al to 
calculate the effective U of Fe? Or could I set one of Fe atoms as an 
impurity.


Thank you for your reply in advance.

Best regards,

Yu

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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

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[Wien] Problems of calculating the effective U and setting shift during the supercell procedure

2022-11-14 Thread 晨晨 via Wien 
Dear WIEN2k experts and users,
 
I am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am learning to 
calculate the effective U following the note ??Calculating the effective U in 
APW methods. NiO?? by Georg K.H. Madsen and Pavel Novak. I have two problems 
about this topic. 
 
One is about generating a supercell. I generated the NiO.struct as the 
following: first get the NiO.cif from the external database, then by cif2struct 
to generate NiO.struct. During the supercell procedure, I set the numbers of 
xyz direction are all 2, but I am not sure how to set the optional shift (I 
think in this case I should set the optional shift are all 0?).
 
The other problem is if a supercell is required when we calculate the effective 
U. I am considering the material of Fe3Al, in which exist 12 Fe atoms. In this 
case, do I have to generate a supercell of Fe3Al to calculate the effective U 
of Fe? Or could I set one of Fe atoms as an impurity.
 Thank you for your reply in advance. 
Best regards,
 Yu___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html