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Tel: +43-1-5880115671
> Fax: +43-1-5880115698
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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 -4.653671
Dear Prof. Blaha
Thanks for identifying the silly mistake!!!
Regards
Sanjeev
- Original Message -
From: "Peter Blaha"
To: "A Mailing list for WIEN2k users"
Sent: Wednesday, August 22, 2012 4:30:16 PM
Subject: Re: [Wien] dstart error for a monoclinic lattice (wien2k 9.0
version).
Y
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 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
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 -
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 numer
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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
R
ien
>>>
>>>
>>>
>>>
>>> --
>>> MANA, National Institute for Materials Science (NIMS)
>>> 1-1 Namiki, Tsukuba, Ibaraki, Japan
>>> Phone: +81-29-851-3354 (ex.4115)
>>>
>>>
>>>
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>
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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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No gap with high U reminds me the situation that I've observed in an
oxide with orbital degeneracy. Eventually, I had to lower the unit cell
symmetry to allow for some orbital order which also opened a gap at U
value adequate for that system.
So, maybe, that is the problem in your case too.
What
gt;> Wien at zeus.theochem.tuwien.ac.**at
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>>
>>>
>> --
>> --**---
>> Peter Blaha
>> Inst. Materials Chemistry, TU Vienna
>> Getreidemarkt 9, A-1060 Vienna, Austria
>> Tel: +43-1-5880115671
>> Fax: +43-1-5880115698
>> email: pblaha at theochem.tuwien.ac.at
>> --**---
>>
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>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>
>
>
> --
> MANA, National Institute for Materials Science (NIMS)
> 1-1 Namiki, Tsukuba, Ibaraki, Japan
> Phone: +81-29-851-3354 (ex.4115)
>
>
>
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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 us
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 becau
grep :WAR case.scf
will show you, that RKmax has been reduced automatically because of NMATMAX
(chosen during
installation of WIEN2k).
Most likely you need the mpi-parallel version for your problem and a suitable
multicore-cluster
for this problem.
Am 21.08.2012 18:49, schrieb Kondaiah Samudra
When you increase Z of an atom (with MULT=1) by x, increase also
NE in case.in2 by x.
Remember: VCA works only for "non-active" electrons in the valence band
(like Sr2+/La3+), but not for active ones (like O/F)
Am 22.08.2012 06:09, schrieb Jihoon Park:
> Dear Users,
>
>
> I am trying to perform a
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.i
te for Materials Science (NIMS)
> 1-1 Namiki, Tsukuba, Ibaraki, Japan
> Phone: +81-29-851-3354 (ex.4115)
>
>
>
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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
D
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 o
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