Dear Sahra Sahraii
the difference between your calculated and experimental values depends
on the exchange-correlation functional you use. When using PBE, for
example, it is about 0.01 eV/atom for energy differences between
chemically and structurally similar compounds, 0.03 eV/atom for
ch
Dear Naseem
this formula is only valid for fcc lattices when the volume is
expressed in bohr^3 and when you want the lattice constant in angstrom.
In that case, there are 4 atoms in the conventional unit cell, so the
conventional unit cell has a volume of 4 times that of the primitive
1-a
://faculty.ksu.edu.sa/binomran/default.aspx
>
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt
> Lejaeghere [Kurt.Lejaeghere at UGent.be]
> Sent: Friday, October 21, 2011 3
Which libraries are you using? Some of the newest intel libraries give
rise to these kind of errors.
Kind regards
Kurt
Citeren "Saad Omran" :
> Dear Blaha,
> I tried to run a job using WIEN2K program but I got the following
> error message:
>
> LAPW0 END
> *** glibc detected *** /home/test/
flexibility, and this basis function is similar
to an unoccupied orbital. The question whether an additional LO has to
be included, is a matter of trial-and-error: you just wait and see if
the original basis set suffices or not.
With kind regards
Kurt Lejaeghere
>
>
> -Origina
-Original Message-
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt
> Lejaeghere
> Sent: Thursday, June 24, 2010 10:29 PM
> To: ??
> Cc: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] (no
found and core leakage occurs.
With kind regards
Kurt Lejaeghere
Ghent University, Belgium
Citeren ?? :
> Sir,
>I have seen your answers about "QTL Warning for Fe_cubic_Space
> Group 225" in Wien mailing list. I have met the same problem or even
> worse: an "L2main
ce constant is Angstron.
> Here my questions is: wien2k's energy unit is Ry and lattice
> constant unit is Bohr, so do I need to convert Ry to eV and Angstron
> to Bohr when I use Murnaghan fit and Morse fit ?
A routine 'eosfit' exists that makes use of the volumes in bohr^3 and
the energies in Ry (more information can be found in the user's
guide). It can e.g. be used for Murnaghan and Birch-Murnaghan fits.
With kind regards
Kurt Lejaeghere
Ghent University
2.5 (only 0.5 above the warning limit).
With kind regards
Kurt Lejaeghere
Citeren "Ghosh SUDDHASATTWA" :
> Dear Wien2k users,
>
> My case.in1 for Fe_cubic_229 after in1new switch looked like this
>
> WFFIL(WFPRI, SUPWF)
>
> 8.00 104 (R-MT*K-MA
Thank you very much. I am relieved to say that it finally works.
With kind regards and many thanks
Kurt Lejaeghere
Citeren "Peter Blaha" :
> I checked your files and could verify the problem.
>
> You have to change inSRC_lapw1/lopw.f
> ...
>90
started from a restore based on the case with 10 k points, using a new
and empty directory.
I sincerely hope anyone can help me with this problem, that keeps
hunting me in every supercell I need.
With kind regards
Kurt Lejaeghere
Ghent University, Belgium
> When actually do we have to incorporate LO's in case.in1?
> 1. When the ***WARNING** message comes? You mention that "The reason
> for changing the values is that I wanted to tune the linearization energies
> as much as possible to the 'real' energies, in order to be sure to lose the
> wa
> I modify my case.in1 as per your suggestions to
> WFFIL(WFPRI, SUPWF)
> 8.50 104 (R-MT*K-MAX; MAX L IN WF, V-NMT
> 0.205 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 00.20 0.000 CONT 1
> 0 -6.50 0.001 STOP 1
> 10.20 0.
change in the Fermi level will become
too large, and that your linearization energies won't be very good
anymore. In that situation, you might consider just leaving the
*WARNING* be, since the QTL-B value is not that large. The results
will be nearly the same as the case without
The total number of electrons is large too, such that the
multiplication factor remains equal to 1.0.
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1328.0 1327.99964 1.0
I will try tailoring the linearization energies, as you suggest.
Hopefully this will yield better results.
Than
with the calculations, since similar cells with
less (but still enough) k points don't cause SECLR4 errors.
With kind regards
Kurt Lejaeghere
Ghent University
005 CONT 1
.84535 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 .84535 0.000 CONT 1
0 -4.62 0.001 STOP 1
1 -2.65 0.002 CONT 1
1 .84535 0.000 CONT 1
2 .84535 0.005 CONT 1
Thank you
With kind regards
Kurt Lejaeghere
Ghent University
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