The script gather_energy.pl is coded to combine parallel files with
numbers from 1-9 and from 10-99.
The "cat: mbj3.energy_??: No such file or directory" error is because it
cannot find a parallel file with a two digit number like mbj3.energy_10.
You only have parallel files with numbers
I believe the problem here is that you have misunderstood the role of fixed
spin moment calculations.
In some cases there may be more than one fixed-point for a spin polarized
calculator, i.e. two or more local minima with different spins. It can be
useful to try and force a particular spin
Dear Users/Gavin
I copied gather_energy.pl into PWD and did chmod +x gather_energy.pl.Then I
followed
[bhamu@physics mbj3]$ gather_energy.pl mbj3
cat: mbj3.energy_??: No such file or directory
[bhamu@physics mbj3]$
I have the following energy files:
mbj3.energy mbj3.energy_1
Dear All users,
Hope many people have faced similar problem in fixed spin moment DOS
calculations
I found problem in calculating DOS in fixed spin moment calculation. The
similar question asked long before
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html
but there is no
I was able to reproduce the error, which apparently comes from the fact that
the energy range (ERANGE variable) does not capture the data. The Fermi energy
should also be adjusted to the actual value in the calculation. Couple of other
things should be taken care of in the ubs_dots.m, such as
No, as shown in Tutorial 1 [1,2], case.vector, case.struct, and
case.klist are provided from the SCF calculation, where case.klist was
created when it was renamed from case.klist_band. That is what the
following commands in the tutorial do (starting in the case directory):
mkdir f2b
cp
Hi,
Thanks for the report.
Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP
anymore. So, as suggested by Gavin, either uncomment these three lines
in dftd3.f (and recompile):
! open(unit=1,file='.EDISP')
! write(1,*) disp
! close(1)
or, what will be done
Nobody can answer this. For cubic Li this is probably too much, for very
heavy elements, this is too little.
In any case, it is well possible to have such an effect (but this is
nothing "special", but well known and related to heavy elements).
Am 20.05.2016 um 09:24 schrieb Peram sreenivasa
>
> Dear WIEN2k,
>
> I am working on six cubic metallic systems. I did total energy
> calculations with including spin-orbit coupling and without including
> spin-orbit coupling. The energy difference between these two type of
> calculations is 0.70188367 Ry, 0.83293372 Ry, 0.96565226 Ry,
Dear Gavin/Maciej/All
Thank you very much for the help and the suggestion.
I have now installed the 2014a version of MatLab (earlier I had a lower
version), but still have the same problem with ubs_dots.m. However, the ubs.m
file provided by Gavin worked absolutely well. I really don't
The UG says:
A operations: does not change magnetization, kept
C operations: changes magnetization somehow, discarded
B operations: "inverts" magnetization. When originally inversion
symmetry is present, this type is kept, otherwise also discarded.
Magnetization is defined as axial vector
11 matches
Mail list logo
