02.10.2023 09:49, shamik chakrabarti wrote:
at the 4th iteration it shows an
error as below;
" 'FERMI' - INTEGRATION FAILED.STOP IN DOS
'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0
Program couldn't find one electron that maybe has too high energy.
Maybe you
07.06.2022 19:11, Mikhail Nestoklon via Wien wrote:
After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations
and run ‘run_bandplothf_lapw -p -redklist -so’.
I expect the energies to be in case.energyhfso file, but this file is
corrupted.
For my calculations, the klist_band has
, 13:42 +03:00 от Lyudmila Dobysheva via Wien
:
07.06.2022 19:11, Mikhail Nestoklon via Wien wrote:
> After lapw cycle (run_lapw -p -so -hf -redklist) I save the
calculations
> and run ‘run_bandplothf_lapw -p -redklist -so’.
> I expect the energies to be in case.e
02.06.2022 20:21, 413119...@nitt.edu wrote:
When i tried to calculte elastic constant using IRelast i was
getting error as mentioned below.I dont know why the path of WIEN@k
library is shown while executing calljob_lapw.so i kindly request you to
look into this and help me to solve this error.
21.05.2022 09:46, shamik chakrabarti wrote:
I have obtained converged structure (Volume vs. E) of
LiCoSbO6 by using spin polarization only for Co. However, while doing
a,b,c, Gamma variation for monoclinic lattice I have again encountered
Ghost Band error. In this case I have
22.05.2022 19:53, Ruoshi Jiang wrote:
When we calculate the spin-orbit coupling case, we choose the local Sz
to be parallel to the direction of the chosen magnetization direction(in
case.inso).
But what about the Sx, and Sy direction? What is the local coordinate of
the spin? It seems
Dear all,
I calculate systems with f-electrons, and have noticed some strange
convergence during the cycles (not once and not in one system).
In the first, second, forth iterations the filling of the f-bands is
rather reasonable, but what happens in the 3,5,6 ites with the down charge?
1ite
29.12.2022 17:02, shamik chakrabarti wrote:
I have simulated a structure of Graphene
monolayer with primitive cell. I am getting DOS & voltage accurately.
However, while plotting band structure I am facing a problem. In
hexagonal Graphene the band structure can be
22.11.2022 11:35, ma.azadparvar wrote:
The command << parabolfit_lapw -t 4 -f case -g >> is correct and
generates case.ene and case.latparam.
Unfortunately, I have faced another error:
opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated
Enter dimension of fit (number of
26.03.2023 15:52, pluto via Wien wrote:
To limit the size of the case.qtl I often limit the energy range and the
printed atoms in case.inq. For example, out of many atoms I only use 2
atoms, and I set the -1 to 1 range:
-1.0 1.0 Emin Emax
2 number of atoms
30.03.2023 14:22, Lyudmila Dobysheva via Wien wrote:
-1.0 1.0 Emin Emax
2 number of atoms
3 1 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
0 0 1
4 1 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l
16.12.2023 10:37, shamik chakrabarti wrote:
At the 7th cycle I got the following error;
stop error
error: command /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c
lapw1.def failed
> lapw1 -c (02:25:39) 737.008u 71.143s 5:39.69 237.9% 0+0k
1064+165016io 8pf+0w
> lapw0
28.11.2023 18:30, Safae Benyoussef wrote:
I would like to inform you that I am trying to install the code in my
account on a supercomputer.
I would greatly appreciate your guidance.
Dear Safae,
Usually if you follow the guidance in the manual it is done without
problems. When a problem
29.11.2023 00:46, Safae Benyoussef wrote:
the technicians of the supercomputer asked me
to ask you the question if I could install the code on my user account only.
I'd say that you _must_ install only on your account so that the code is
not available to everyone.
Best wishes
Lyudmila
08.03.2024 21:26, delamora wrote:
I am trying to add atoms on top of graphene.
Since it is a weak bond I need to use Non Local Van der Waals functional
so I add Grafeno-M.innlvdw
and run
nohup run -p -nlvdw -NI &
and then
nohup run -p -nlvdw -NI -min -fc 1 &
What happens is that the forces start
28.03.2024 11:13, harri...@sjtu.edu.cn wrote:
In addition, scf will stop at cycle 40.In this case,what should i do.
If you make
runsp_lapw -h
or run_lapw -h
this outputs all the available parameters and defaults, in particular
-i NUMBER -> max. NUMBER (40) of iterations
So, you are to
As far as I understood the problem occurs in a simple scf calculation
with simple Si - it doesn't work with LDA option and works with PBE?
Then it's better to send us the input files and the sequence of action
so that we could repeat the problem. And describe the whole problem in
details, error
02.05.2024 16:21, 夏宇阳 wrote:
When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first Mg as Mg1.And then i face an error when i do x nn.
Fortran runtime error: Bad value during integer read
...
How can i fix it?
You do not give details:
you pressed x nn
This is not an error, it was done in such a way just for simplicity: when the
task starts it makes the file.error with such words, and it is to be changed
only when (if) the task completes successfully.
Best wishes,
Lyudmila Dobysheva
--
13 may 2024г., 22:24 +04:00 from Straus, Daniel B
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