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Yes i have it.
The most strange is that lapw1 includes the orb flag, as usual in orb
calculation, but the orb program is apparently not running. I remark the
word apparently because the the scf Ends without any error.
N.B. I ve done orb calculations in other systems and orb program runs
There is nothing to recompile if there is no error !
Bad compilation results in an error, but not in running a scf cycle without the
orb program.
In runsp script one can read, that when -orb is specified, it max jump over
the orb step
when either case.inorb is not present,
or
Dear users I am with the following error. Can anyone help me.
Calculating fecufe in /home/vandao/WIEN2k/vandao/fecufe
on Fisica-Host-Wien2K with PID 1606
using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT
start (Fri Feb 24 15:55:08 BRST 2012) with lapw0 (40/99 to go)
cycle 1
Dear all,
I can only produce DOS maps (ps format) for each single orbital such as
d-orbital for Ti, s- and p- orbital for C, however, what I need is a single DOS
map which contains all of the relavent orbitals with different colors, i.e.,
like Fig.3-9 and Fig.3-10 in UG.
Could you please let
You have two different solutions:
1/ use the w2web interface and select TOTAL DOS
2/ edit the case.int file. You will have a file as:
Title
-0.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(de)
1 NUMBER OF DOS-CASES specified below
01 total
Just one more detail when you use atom=0, you have not only all the
atoms in the cell but also the interstitial region.
It really gives you the TOTAL DOS.
In addition, if you want to see only the interstitial region in a
compound having N atoms you should use atom=N+1.
P.S.: It seems that I do
With so few information we cannot help you. However, did you look at
p.185 of the userguide?
It could help you to solve your problem (error in the input files,
structure file ...).
regards
Xavier
On 02/27/2012 03:37 PM, Ant?nio Vanbderlei dos Santos wrote:
Dear users I am with the
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