Dear Laurence and Peter,
Thank you for the suggestion of changing to TOT. It appears to work (I
say appears because after 2 iterations I hit the dreaded QTL-B
error, but still: progress!).
Elias
On 05/25/2013 08:37 AM, Peter Blaha wrote:
I've never seen this before.
Anyway, I
On 05/28/2013 05:32 PM, Peter Blaha wrote:
The default value 0.30 has to be changed. Use the –in1ef switch in
runsp_lapw
This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT
recommend -in1ef anymore. Any 0.30 will be automatically adjusted to
EF-0.2 Ry.
I think that the FAQ
Dear Wien2k Users
I am trying to run mBJ for a ternary alloy. everything was right but every
time QTL -B error appears. the error statement is
*[msajjad@msajjad SCF]$ runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI*
* LAPW0 END*
* LAPW0 END*
* LAPW1 END*
* LAPW1 END*
*L2main - QTL-B Error*
*
*
Please
I guess that typos in these posts have caused some confusion. Peter, you
probably meant -in1new instead of -in1ef? Because what you describe
looks like the definition of -in1ef as it is found in the update list:
VERSION_09.2: 29.9.2009
SRC: various fixes and improvements for the
Hello all, I am a new wien2k user and had some problems during the
compilation process. I am running version 11.1 on Ubuntu 12.04 LTS
compiling with gfortran. After running the siteconfig_lapw and trying to
compile all programs I get the following errors:
*
SRC_mixer/compile.msg:make: *** [mixer]
Yes, my doku is sloppy, but I did NOT make a typo.
-in1ef was introduced in WIEN2k_09, but since WIEN2k_10 -in1ef does
not appear as switch, because this is the default behavior anyway.
Therefore it has also been removed from the UG (but unfortunately not
from a faq-page).
-in1new XX
I didn't check carefully, but is seems like run*_lapw scripts without
-in1ef use:
set in1new = 999
and with -in1ef use:
set in1new = -1
Does this make default -in1ef switch behavior in Wien2k 12.1 not work
correctly?
On 5/29/2013 8:33 AM, Peter Blaha wrote:
Yes, my doku is sloppy, but I
hello
I'm working on compound with spinell symetry
When I do ' runsp_lapw' there is this following error :
error in Lapw2
'l2main' -QTL-B.GT.15.? Ghosbands, check scf files
But the strange that I did before the same calculation with the same
compound and it worked well
Can some one help
It can be ignored for the mixer.
On Wed, May 29, 2013 at 10:24 AM, andrew tan andta...@gmail.com wrote:
Hello all, I am a new wien2k user and had some problems during the
compilation process. I am running version 11.1 on Ubuntu 12.04 LTS compiling
with gfortran. After running the
Dear community.
I've been utilizing WIEN for a little while now and have spent considerable
time trying to get the code to work on the Ohio Super Computing Center's ( PBS
queue system) Oakley Cluster.
If I submit the script for k-point parallelization lapw2 to crashes.
If I submit the script
I strongly suggest that you break things into pieces and test
seperately using an interactive queue, which will make many things
simpler.
a) Is fftw compiled using the mvapich mpicc?
b) Did you try just mvapich (I never got mvapich2 to work right)?
c) Try, interactively, x lapw0 -p (with a hand
Dear Peter and Wien2k users,
(Many thanks for your help for my previous questions!)
I was trying to do a supercell calculation (60 atoms) within 28x28x28
(Angstrom^3), half of which is vacuum. Here are some of the questions that
I have. (To be sure, I have searched all the previous 110 emails
For a system like this you need to be using mpi. Depending upon how
patient you are and the cores available to you somewhere in the range
of 16-64 cores. You will never get anywhere otherwise.
On Wed, May 29, 2013 at 6:00 PM, Guo-ping Zhang
gpzh...@femto.indstate.edu wrote:
Dear Peter and Wien2k
Dear Dr. Blaha, Dr. Cottenier,
In my cases with regard to heavy elements, my calculations invariably fails
at the SAME error (whatever ERROR started this thread of posts !!!) if I do
not use the -in1ef switch. (RMT=2.5 Rk_max=8.0, kpoints about 3000)
The -in1ef switch VERY NICELY changes the
Dear Users
I have found its solution from the mailing list, and up to now the
calculations are running error-less. Thank you
On Wed, May 29, 2013 at 10:48 PM, Muhammad Sajjad sajja...@gmail.comwrote:
Dear Wien2k Users
I am trying to run mBJ for a ternary alloy. everything was right but every
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