Dear Peter
Thanks Now it is running
Regards
Rajagopalan
On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha wrote:
> You did not say which lattice/spacegroup yu have.
>
> Anyway, most likely the problem is the inaccurate specification of
> 1/3 and 2/3 in the Tl-position. You have to specify these numb
Sorry
The space group is 189
Rajagopalan
On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha wrote:
> You did not say which lattice/spacegroup yu have.
>
> Anyway, most likely the problem is the inaccurate specification of
> 1/3 and 2/3 in the Tl-position. You have to specify these numbers with
> full p
You did not say which lattice/spacegroup yu have.
Anyway, most likely the problem is the inaccurate specification of
1/3 and 2/3 in the Tl-position. You have to specify these numbers with
full precision.
In w2web (or makestruct) you can enter "1/3" and NOT only 0.3
Am 03.12.2013 08:30, schr
Dear Developers and users,
I am interested in studying a compound LaMgTl.
I have taken the lattice parameter and positions from this paper
Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu)
Rainer Kraft and Rainer P¨ottgen
Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische
W
Dear all:
I'm trying to perform a calculation with Wien2k 13.1 for the NMR , Here I
have two questions: the first one, Could the program has the ability to
calculate the Knight shifts of the NMR in metals? The second one: how can I get
the hyperfine coupling A from this program, I have alread
Hello Richard,
In outputst at the bottom there'll be a final list of orbitals with a
T/F value in the core-state column. Where it switches from true to false
is where the ecut was set, an exact value is not recorded as far as I know.
If you want to check the value you yourself provided to ini
Dear Prof. Blaha and others,
I am attempting to work backward from a Wien2k working directory to fully
describe the simulation provenance. I have run into some trouble in attempting
to extract the core/valence cuttoff value (default set to -6.0 Ry). I assume
this should be recorded somewhere b
Yes, sorry this is probably line 489 in the version of runfsm_lapw that
you have.
Are you meaning the line 489?
Thanks,
Jianxin
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the
No, line 499:
if ( "$orb2" == "-orb" ) goto lcore
which was anyway introduced only recently in WIEN2k_13
On Mon, 2 Dec 2013, Zhu, Jianxin wrote:
Are you meaning the line 489?
Thanks,
Jianxin
-Original Message-
From: "t...@theochem.tuwien.ac.at"
Reply-To: A Mailing list for WIEN2k
Are you meaning the line 489?
Thanks,
Jianxin
-Original Message-
From: "t...@theochem.tuwien.ac.at"
Reply-To: A Mailing list for WIEN2k users
Date: Monday, December 2, 2013 3:26 AM
To: "wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] Fixed spin calculations with antiferromagnetic
Hello all,
Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499
if ( "$orb2" == "-orb" ) goto lcore
which must be deleted. The following line (606) is ok and should NOT be
deleted
if ( "$orb2" == "-orb" ) goto lcore1
Note the difference ("lcore" versus "lcore1"). I atta
a) Please, do NOT fiddle around with the sphere sizes (with one
exeption, see below).
b) use setrmt and use the recommended spheres, except for Ba. Reduce
the Ba sphere to 2.2 or even 2.0.
c) A message like that is NOT a problem (at least not in general).
>> :E0_0003: E( 0)= -0.7300 E
Dear Ladies and Gentlemen,
I'm currently trying to perform a calculation with Wien2K v11 for the two
systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large
QTL-Values in both of them. The calculation converges fine, but as soon as
I calculate partial charges (lapw2 -qtl), which I ne
13 matches
Mail list logo