Thanks a lot for your advice.
Actually I used exactly the same structure file and exactly the same
input for the runs as used in the other system which worked.
I also tried the new version of Wien2K which did not work either.
However, I will try the new version again.
Thanks again.
ZM
On Fri,
Hi, list users,
Sorry to send such a test message to the list. I have waited
several days for incoming messages since professor Blaha added
me into the list manually, but there is still none. I have to
try to see if I can post normally.
Sorry again.
Huiqun Zhou
@Earth Sciences, Nanjing
Dear All,
With option R2V in BaTiO3.in0, BaTiO3.vcoul is written out. It is interesting
to compare the files
radius times BaTiO3.vsp
radius squared times BaTiO3.vcoul (spherical part)
The files start with the values given in the Table below:
AtomZr*vspr*vcoul
Ba 56 -111.3
I don't quite understand where the problems are and where your numbers come
from ???
The file case.vspcontains already R*V-total .
For a Ti atom its first value is -0.440393833562E+02 (close to 2 * 22
or for Oxygen it is: -0.161255917246E+02 2 * 8
In
Dear WIEN2k users,
I'd like to announce an open postdoc position on the topic:
Simulations of Gold Nano-Particles supported on the h-BN-nanomesh
More information can be found at:
http://www.wien2k.at/theochem/positions/index_e.php
--
P.Blaha
/ -lfftw_mpi -lfftw
linuxif9:MPIRUN:mpiexec _EXEC_
any assistance in this matter would be appreciated.
Thank you,
JD
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It looks like you did not compile fftw (or it is somewhere else).
2009/9/14 Jeff DeReus jdereus at gmail.com:
Hello again.? i am having some issues compiling lapw0/1/2 modules in
wein2k_09.? i am running on a CentOS 5.3 box.? intel non-commercial
compilers and mkl.
here are my current
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