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 only (not
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
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 need
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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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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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 plotting
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
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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
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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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 9
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 already
is lower in
energy. Which one is correct?
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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
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 quan at ms.physics.ucdavis.edu:
You are right. The spin state is different in two
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