Is the ps-file from spaghetti ok ?
Am 06.10.2013 08:38, schrieb Rocquefelte:
Dear All,
I am doing a calculation for a symmorphic space group using the WIEN2k_12
version.
I wanted to plot the band structure using "x irrep".
After doing all steps:
x lapw1 -p -band
x irrep -p
x spaghetti -p
I o
Dear WIEN2k authors and users,
I did a spin-polarized mbj test calculation of Ni (initialization as
in UG) which ran successfully. But when I tried to add spin-orbit
ineraction after mbj run the following error occurs:-
[saurabh@saurabh ni]$ initso_lapw
The file ni.in2c has been generated automa
You can make XCRYSDEN to plot the potential like you plot the electron
density with a few tricks following Laurence's suggestion.
The option "R2V" needs to be activated in case.in0 (see Sec. 7.1.3 if
the UG). Then re-run LAPW0 to create the file "case.vcoul" (this file
is normally empty, if I reme
It looks like others did SO, then mBJ to get around this error:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016255.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016302.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016365.html
On 10/6
Dear Gavin Abo
It worked as you suggested. Thanks for your information.
With regards
Saurabh Samant
On 10/6/13, Gavin Abo wrote:
> It looks like others did SO, then mBJ to get around this error:
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016255.html
> http://zeus.theoche
Dear Gavin Abo & WIEN2k users
This is to further inform you that when I am using terminal for
initializing SO in the PBE-SO-mbj calculation, everything is fine. But
as soon as I use w2web for initialing SO keeping all the process and
order the same, while running mbj SCF I get the following error:
Dear WIEN2k users and authors
We are currently working on the hyperfine field calculation by using ORB
package. In fcc aluminum case, we got 0.154 (KGAUSS) when the following
case.inorb and case.indm are used
case.inorb
3 1 0nmod, natorb, ipr
PRATT, 1.0mixmod, amix
1 1 0 ia
The hyperfine field for a metal is coming mainly from the contact term
due to the induced spin-polarization by the magnetic field.
You should notice, that a field of 9 T is (for theoretical calculations)
an extremely small field, causing a very small spin-splitting of the
states near EF, which
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