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Maybe, or maybe not! If both cases are well converged, that means that
for your approximations there are two locally stable spin states.
Maybe this is real, maybe not, that is hard to say.
2012/2/16 Yundi Quan :
> You are right. The spin state is different in two cases. Applying U after a
> scf ca
Thank you for the quick reply.
Maxim
16.02.2012 16:53, tran at theochem.tuwien.ac.at ?:
> The units of B0 (printed in case.outputeos) are in GPa.
>
> On Thu, 16 Feb 2012, Maxim Rakitin wrote:
>
>> Dear Prof. Blaha ad WIEN2k users,
>>
>> I've got a question regarding units of bulk modulus B0 -
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> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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Which WIEN2k version are you using ?
It seems to be a problem with either lapw2para or vec2old, which does
not take the-local switch properly.
> i again run one more iteration as you said me. i used k-parallel execution.
> but the again same problem occured again
> running LAPW2 in paralle
If all other things are the same, the lowest energy is correct
(variational principle). Probably the spin state is different in the
two cases.
But...please ensure that you really have both converged. Assuming that
you have a recent version, do a "grep -e :MV case.scf" (with case
replaced as approp
tria
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l of Studies In Physics
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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Most likely an error in your case.int
Am 16.02.2012 12:34, schrieb Pooja Rana:
> Respected Prof. Blaha and all dear Wien2k users,
>
> A very Good after noon to all.
>
> During calculations for PDOS, a problem "QTL not supported" occurs, due
> to which i am not able to get the PDOS.
> I have alread
GPa
Am 16.02.2012 11:38, schrieb Maxim Rakitin:
> Dear Prof. Blaha ad WIEN2k users,
>
> I've got a question regarding units of bulk modulus B0 - in which units
> is it measured? I couldn't find it in the UG. Thanks for your reply.
>
--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt
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Dear Prof. Blaha ad WIEN2k users,
I've got a question regarding units of bulk modulus B0 - in which units
is it measured? I couldn't find it in the UG. Thanks for your reply.
--
Best regards,
Maxim Rakitin
email: rms85 at physics.susu.ac.ru
web: http://www.susu.ac.ru
Dear Prof. Blaha,
Many thanks for clarfying the issue for me! I will check Shanghai Supercomputer
Center (SSC)to see there are such standard Linux softwares as gnuplot,
ghostview/ghostscript (gv, gs) and plotgenc. SSC is using Linux system.
Cheers,
Bing
>
> For plotting you need some "plottin
t;
>
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>
>
> VIJAY KUMAR GUDELLI
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Dear all,
I tried to plot electron density for TiC again from beiginning without -c and
-p flags as Prof. Peter Blaha suggested. Although I have the files such as
:rho1, :rho2, tic.rho, tic.rho_onedim (empty) and tic.rhopw (empty), it seems
there is no softwware of "gnuplot" on my directory, thu
lower in
energy. Which one is correct?
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Dear Prof. Blaha,
Many thanks! I will try it again from the beginning without -c and -p flags as
you suggested. We will see what happens.
Best wishes,
Bing
>
>
> You should not have set the -c flag. (( "unset" the "complex"
> calculation flag)
>
> And you cannot add -p to lapw2 on
The units of B0 (printed in case.outputeos) are in GPa.
On Thu, 16 Feb 2012, Maxim Rakitin wrote:
> Dear Prof. Blaha ad WIEN2k users,
>
> I've got a question regarding units of bulk modulus B0 - in which units is it
> measured? I couldn't find it in the UG. Thanks for your reply.
>
> --
> Best
WHen you do a cubic structure (NaCl) there is no EFG for symmetry reasons.
Am 16.02.2012 03:40, schrieb Yundi Quan:
> Hi, When calculating NiO, I cannot find EFG in case.scf. Is there a
> reason for that?
>
>
>
> Yundi
>
>
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Am 16.02.2012 03:40, schrieb Yundi Quan:
> Hi, When calculating NiO, I cannot find EFG in case.scf. Is there a
> reason for that?
>
>
>
> Yundi
>
>
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For plotting you need some "plotting software".
For densities I recommend anyway to use xcrysden
Otherwise you need the "standard" Linux programs gnuplot and
ghostview/ghostscript (gv, gs).
You can also use "plotgenc", which can be found at our "unsupported"
software page, but there you n
This is probably not given in any outputfile,
If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a
window should be something like
(note works only for 5 points, but you may reduce to 5 by deleting or renaming
the scf files where the points arer too
far away from the minimum
to:Wien at zeus.theochem.tuwien.ac.at>
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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
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