Dear WIEN2k users
We tried to use NMR package to verify GaP chemical shift. It has
been known to be a semiconductor and is fcc with one Ga at (0,0,0)and
one P at (1/4,1/4,1/4). We tried to use default and metal option to
obtain Sigma-ISO and it gave us a surprising difference as the
Dear All
Please some one help me in providing the information or research paper, for
comparing the results of SEM and TEM with the work done on Wien2k. So please
some one tell me can we do this comparison? if yes then please send me some
informations.
with best regards
The message is so vague that it is unlikely that anyone can or will
help you. Recently there seems to be many similarly vague questions on
the listserver, and asking such questions won't get you anywhere.
As a professional scientist, it is your job to do some work first to
better understand what
Dear users:
I am doing an optimization with -5 -2 0 2 5 volume change. Now I have
finished -5 -2 calculation and the 0 calculation have run 5 cycles, but the
electric power will be cut in a few hours so I have to stop it by .stop. My
question is can we continue with the scf from where it
If you know how to edit the optimize.job script, just use the -NI option
for your run???
On Apr 19, 2014 1:16 PM, leith...@gmail.com leith...@gmail.com wrote:
Dear users:
I am doing an optimization with -5 -2 0 2 5 volume change. Now I have
finished -5 -2 calculation and the 0 calculation
Dear prof. Blaha:
sorry for not submitting detailed error information at first.
There is no Lapw2 cause the error happened in the Lapw1 in the
fisrt cycle and the iteration stops error. It runs only about 2 seconds.
The space group are 191 P6/mmm, the lattice parameters are
Bringing the discussion back to the mailing list.
The Wien2k website does seem to be down at the moment.
Thanks for the additional information:
For RKM = 9.0 session, error happened in lapw1 in the first cycle
:RKM : MATRIX SIZE 160LOs: 13 RKM=8.41
Fortran compiler l_cprof_p_11.1.073_ia32
Thanks a lot for your kind help,Gavin. You mean you can not vist the WIEN2K
website either? And you can not also link to the mailing list (
Wien@zeus.theochem.tuwien.ac.at )yesterday? And now it turns back to be
normal? About a mail to prof. Blaha , I received two mail delivery
subsystems on 4.17
Dear prof. Marks:
Thanks for your hint. If one want to run scf after a previous scf
cycle no matter finished or not, there is three options provided in w2web:
save previous calculation and then start a new one; remove the files
case.broyd and discard the results obtained before, -NI
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