I use version 12.1 of Wien2k. There are some errors in my calculation
file(but inside of error files are empty)
a3.bva a3.in1_so a3.output2dn
a3.scf1upa3.vorbdn_so
dstart.def
a3.clmcordn a3.in1_st
To add to Abraime's explanation, if you use the free -m command, if you
check the -/+ buffers/cache line you can see how much is really free.
-Michael Sluydts
Luis Ogando schreef op 24/06/2014 13:33:
Hi Abraime,
If you are using something like top command in a terminal, do not
worry about
Dear All
Please clear me that the atomic position which we are using in wien2k are in
cartesian coordinates or in fractional.
with regard
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It is mentioned in the userguide when the file case.struct is described:
- atomic positions are specified in fractional coordinates.
Cheers
Xavier
Le 24/06/2014 14:21, sikandar azam a écrit :
Dear All
Please clear me that the atomic position which we are using in wien2k
are in cartesian
Dears users: I would like to know what is the physical meaning of
the labels on the plot of the electron density (when is useed the
option Contur-plot)
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I think that gives the numerical z values of the contour lines, where
the units of those values should depend on the case.in5 input (see
section 8.11.3 Input in the Wien2k 13.1 usersguide
[http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]).
As the userguide says, if the input is a
Dear Mian Fayyaz Ahmad,
BiFeO3 is a complex compound with many crystalline structures.
If you have a triclinic structure then you need to optimize 'a', 'b', 'c',
'alpha', 'beta' and 'gamma'. But you have to optimize the internal coordinates.
I will exemplify with a tetrahedral
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