Hi,
I would advice to update the SRC_NMR. Such things like that should be gone in
the current version.
regards
Robert
On 27 January 2014 PM 3:50:53 Gavin Abo wrote:
It may or may not be related to the problem, but it looks like after it
prints the line
k-point1 ... done, timings
I am making struct file for Mg (magnesium) using wien2k_13.
I have following information of Mg from mincryst
(http://database.iem.ac.ru/mincryst/s_carta.php?MAGNESIUM+2671)
structure : Hexagonal
Spacegroup: P6(3)/mmc with spacegroup No. 194.
lattice parameter a=b= 3.2095, alpha=beta= 90, gama =
Dear users,
Robert has further developed the NMR module (and it is constantly
further improved, eg. to allow Knight shift calculations).
For these reasons, the version on the net is still the original (old)
WIEN2k_13 version, where we know that they contain certain bugs
(anisotropy,...) and
No.
P6/mmc is NOT a rhombohedral space group, but a hexagonal one.
Thus NO conversion of positions .
So just give a,a,c,alpha,beta,gamma (120) and
1/3,2/3,0.25 as position of an atom.
The second atom at 2/3,1/3,.75 will be created automatically if you use
the spacegroup symbol.
Hello everyone,
I've been studying a set of similar structures (semiconductor defects)
which, each time, I first relax with min_lapw after which I do another
static run. Once in a while the relaxation gives me a structure which no
longer passes through x symmetry. The error and an example
I do not have these problems with my version of symmetry.
It does not produce any error and runs fine, finding all symmetries.
However, I very much doubt that the struct file you attached is from
min_lapw ???
It has POSITIVE atomic numbers and WRONG local rotation matrices ??
Are you using
Dear Peter,
Many thanks！
Regards,
Bing
On Mon, 1/27/14, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
Subject: Re: [Wien] NMR calculations failed
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Received: Monday, January 27,
The original calculation was done with a patched 12.1 for consistency
reasons. I *thought* I used 13's x symmetry when testing this morning.
However, it would seem that the module did not swap properly. Having
retested with 13 it seems to work now.
I've also looked into the positive atom
Dear Vishal Jain,
I believe that this link may be useful :
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html
All the best,
Luis
2014-01-26 vishal jain vjain...@gmail.com
Dear All
We are getting following error after 15 scf cycle.
'LAPW2'
Are you sure that your struct file is correct ??
You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular
for Al only 1.35 ???
Did you, by chance, mix bohr and ang units for the lattice parameters ??
On 01/27/2014 02:13 PM, Luis Ogando wrote:
Dear Vishal Jain,
I believe
thanks Peter for your kind help. I use the atomic positions as you suggested
like 1/3 2/3 0.25. it works properly and generated second atom as expected.
Thanks and regards
Saurabh Singh
IIT Mandi
On Monday, January 27, 2014 2:49 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
Thank you, now it works fine
Best regards,
Bambang
On Sat, Jan 25, 2014 at 5:38 AM, Chuck-Hou Yee c...@kitp.ucsb.edu wrote:
Dear list,
I can confirm the problem---parallel qtl broken in 13.1, works fine in
12.1. The bugfix which Elias alluded to:
Change line 20 in qtlmain.f from
Greetings from Prof Rajagopalan
I installed BoltzTraP code without any problem. I like to run for Al
I generated the data using Wien
When I gave the command ./x_trans BoltzTraP I got an error
COULD NOT OPEN FILE 5
ERROR IN OPENING FILE
Will some one help me how to overcome
Thanking you in
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