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Dear Users,
I am trying to perform a calculation using virtual-crystal method.
I have found the way to do this and it is as below.
- run through inil_lapw using default atomic numbers
- edit nuclear charges in case.struct
- edit corresponding occupancies in case.inst
- edit the total number of
It looks as if the mBJ calculation has completely crashed. Constant
tests are unusual and point to some other problem which you overlooked.
restore_lapw gga_calc
runsp -i 1(with GGA) (because you need good vsp and vresp files)
change to mBJ in case.in0; rm *.bro*
what did you set in case.inm
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x=0.5 of whatever maybe too much for VCA
If you change for example the electrons at a transition metal atom, then you
should change the number of d electrons in case.inst
(they are different for each TM atom, and the occupation of d3/2 and d5/2
depends on kind of atom as well as spin polarised
Does it realy work for atoms from different rows as in the Sr-La example,
the total energies should be completely different because of the larger number
of core electrons
I guess the result is not Sr-La but Sr-Y (or Sr - 1/2 Zr, etc. as the kind of
atom is not distinguished).
Ciao
Gerhard
DEEP
Sure. I did not think too much in my answer. What I meant was :
use VCA for neighboring atoms in the periodic table,
Am 22.08.2012 08:15, schrieb Fecher, Gerhard:
Does it realy work for atoms from different rows as in the Sr-La example,
the total energies should be completely different because
RKMax=2.5 is probably not really enough. But nobody can tell for sure. You
have to test it yourself and for that you have to set RKMax=3 and
comp?are the results.
But check the scf-file, what RKMAX was really used (grep :RKM case.scf).
Note: What you put in the input for RKmax cannot always be
Dear Wien users
I am trying to do calculations for monoclinic Zr2Ni7 with the following struct
file:
CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m
MODE OF CALC=RELA unit=ang
23.041440 8.877937 15.561901 90.00 90.00 95.83
ATOM -1: X=0.6133 Y=0.2115 Z=0.
MULT= 2
You cannot make a calculation with RMT=0.06 bohr for Ni ?
I am trying to do calculations for monoclinic Zr2Ni7 with the following
struct file:
CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m
MODE OF CALC=RELA unit=ang
23.041440 8.877937 15.561901 90.00 90.00 95.83
ATOM -1:
Dear Prof. Blaha
Thanks for identifying the silly mistake!!!
Regards
Sanjeev
- Original Message -
From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, August 22, 2012 4:30:16 PM
Subject: Re: [Wien] dstart
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MANA, National Institute for Materials Science (NIMS)
1-1 Namiki, Tsukuba, Ibaraki, Japan
Phone: +81-29-851-3354 (ex.4115)
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Dear Swetarekha Ram,
Because you selected Maximum distance (fraction of RUC side length)
between average coordinates for orbit averaging: 0.05 for default = 5%
of RUC side lengths, the multiple copies you found are probably
different versions of the same orbit located in different parts of the
Dear Wien2k experts,
should one use Ueff=U-J, J=0 also in the 'around mean field' DC
correction scheme (option 0 in case.inorb)?
Thanks!
Kateryna Foyevtsova
Dear WIEN users,
I noticed a strange behavior of lapw3 which I do not understand:
Take for example a simple diamond case and calculate structure
factors from clmsum, lets say up to sin theta/lambda = 1.0:
000 0.000 12.251726
-1 -1 -1 0.2427814
Peter can/will probably make some comments. From what I can remember,
lapw3 is an old, not completely optimized code. If you dig through it
(which you may have to do for what you appear to want) you will find
it does a convolution to correct the PW's so they are zero within the
spheres, and a
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