Hi Robert,
Many thanks! I will check that and keep you informed.
Have a good day!
Bing
On Fri, 1/24/14, Robert Laskowski wrote:
Subject: Re: [Wien] NMR calculations failed
To: "A Mailing list for WIEN2k users"
Received: Friday, January 24, 2014, 8
For each constant of a (a1-a5), you should only have one number.
If I remember correctly, this happens when you do not use 5 points.
In other words, you must have only 5 case_coa___*.scf files in your case
directory. Keep the five case_coa___*.scf files closest to the minimum.
Move (or delete
Dear Gavin Abo, Sir,
In line with the discussion above, I got when I plot E vs c/a the following
Fit of: E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4
a1 1.000
a2 0.000 1.000
a3 -0.761 -0.000 1.000
a4 -0.000 -0.930
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
CHARACTER*80 VECFN
to
CHARACTER*180 VECFN
and recompile with siteconfig_lapw.
Best,
Chuck
__
It might be a program bug.
In your qtl file for JATOM 1, you have
tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,A2,[x(T1)+y(T1)],z(T1),[ksi(T2)+eta(T2)],zeta(T2),
This line has 95 characters.
From the error message, you have the following line with only 45
characters:
tot,s,p,pxy,pz,d,dz2,d
Hi, again.
Now, I guess what it is happening with my problems to obtain PDOS for
f-sates of a Cerium compound
PDOS of f states are corrected calculated by tetra from qtl as user_guide
indicates, but we cannot use w2web server and its dosplot command to
generate a plot of them. They must be p
I actually performed non-relativistic calculations earlier for 7BeO case.
However I think very close to the nucleus, relativistic effects are important
even for beryllium. I performed non-relativistic calculations for different
values of R0 (R0=0.0001 BU, 0.1 BU, 0.4 BU) and found that t
Dear Wien2k Users and developers ,
I look forward to calcultate the physical properties of
quasi-bidimensional compounds ( in the case of low-dimensional eg following
a given direction) but I I have no idea how ! . So, I want to know :
1) Wien2k code is able to calculated the structural, ele
Hi,
hard to say anything with this output. an you recompile with -check and see
how it runs.
regards
Robert
On 24 January 2014 PM 3:02:12 Bing Zhou wrote:
> Dear all,
> I can run "x_nmr_lapw" successfully, however, after run "x_nmr_lapw -noinit
> -emin -0.45 -emax 0.0033", it crashed and I enc
Sorry, I've done a mistake sending the email to "wien2k-bounces" instead of
"mailing list of wien2k".
-Mensaje original-
De: César de la Fuente [mailto:ce...@unizar.es]
Enviado el: viernes, 24 de enero de 2014 11:24
Para: 'wien-boun...@zeus.theochem.tuwien.ac.at'
Asunto: how calculate PDO
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