Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however,
I ran it from the web interface the first time. I just restarted the
calculation using bash and have confirmed the ibz and fbz files exist.
The reason that I am interested in hybrid mode is that I actually have 96
On 03.03.2015 10:56, Lyudmila Dobysheva wrote:
I meant:
grep :DIS *scf
grep :ENE *scf
grep :MMI001 *scf
grep :MMI005 *scf
Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001
Dear wien2k users,
We have understood the source of error trying to eliminate
that.
Thanking you,
regards,
On Wed, Mar 4, 2015 at 2:06 AM, shamik chakrabarti shamik...@gmail.com
wrote:
Dear wien2k users,
We are trying to do DFT simulation on a spinel ferrite
Dear wien2k users,
We are trying to do DFT simulation on a spinel ferrite (normal
spinel) having Fe atom distributed over all the octahedral sites (16d).
However, during initialization we have achieved the following error
forrtl: severe (24): end-of-file during read, unit 81, file
Has anyone looked in to this. I cannot find any obvious references
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see what
Mo is a 4d element and its electrons are much more delocalized
than 3d. This gives then a fairly small U and a large bandwidth,
so that common wisdom would be: no U (or at best a very small one).
Of course, details depend also on the type of compound, i.e. Mo-NN distances,
coordonation,
No, you cannot restrict the magnetic moment of individual atoms.
You can only set the starting moments of each atom for the scf cycle
and eventually the total moment of the cell.
Am 04.03.2015 um 05:19 schrieb محمد ارشد فرحان:
Dear Wien2k Developers and user,
hi,
I'm studying charge transfer
I do not understand your.machines file.
It is the worst possible setting you can make:
a) with a 2x2x2 k-mesh you have at most 8 k-points (or in your case 4 ??,
depending on symmetry),
so using more than 4 lines is absolute MEANINGLESS.
b) The mpi-code has to use a different
Hi All,
I am trying to run a hybrid functional calculation on a 96 atom system using
PBE0. I successfully used a PBE functional using the test machines file below
that is a hybrid k-point/MPI parallel job. While I posted a day ago about a
failure due to missing ibz fbz files when I
I think you need to be concerned about the first error:
mv: cannot stat `aCGT.vector': No such file or directory
The other errors probably just follow because of it.
What WIEN2k version are you using? I remember seeing almost the same
sequence of errors before because of how the SCRATCH
Dear Wien2k Developers and user,
hi,
I'm studying charge transfer mechanisms within LaCaMnO3 which has a mixture
of Mn+3 and Mn+4 oxidation state.
it is AFM with 4 Mn atoms in unit cell.
I want to fix magnetic moments of Mn atoms individually (i.e., different
magnetic moments for different Mn
I still don't understand why the script run_lapw does not find the ibz and
fbz files. Maybe not related to this, what are you specifying for the
SCRATCH directory? With hybrid functionals it is mandatory to use ./
(the directory of the calculation) for SCRATCH because of the files
On Tue, 2015-03-03 at 17:09 +0900, Paul Fons wrote:
Hi I did run init_hf_lapw and I saw no sign of errors upon running it,
however, I ran it from the web interface the first time. I just
restarted the calculation using bash and have confirmed the ibz and
fbz files exist.
The reason that I am
13 matches
Mail list logo
