Respected Sir, As per Your suggestion I have done the single process with
one iteration successfully encountered no issue in all the nodes. However
in parallel running facing the same error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
Dear Artem,
thanks for sharing the modification.
use it for non-symmetric paths. When I choose the path: [-4/3; 2/3; 1/2]
– [-1/3; 2/3;1/2] – [2/3;2/3;1/2]
in fold.m and use obtained k-points for forming .klist_band, ubs_dots.m
cannot find any k-points on
There are 2 reasons:
1) f2b will
Hi,
Yes GAP2 is a new version of FHI-gap and you should use it.
The link to download it is on this page (scroll down to "Obtain GAP2"):
http://www.chem.pku.edu.cn/jianghgroup/codes/gap2.html
It works only via the command line.
F. Tran
On Thursday 2019-09-26 16:23, Eesha Andharia wrote:
Dear Oleg,
thank you very much for your reply.
Actually I have already made some quick fixes in the script of your utility for
folding a k-path
to use it with Wien2k. I successfully applied it for unfolding the GKM path,
but I cannot
use it for non-symmetric paths. When I choose the path:
Hi,
I want to perform GW calculation on Wein2k DFT values.
Now, I am more confused. Should I use FHI gap or GAP2? Is GAP2 a new verion
of FHI gap?
Further if these are freely available, I do not see download link on any of
their websites.
Also, can I use FHI gap or GAP2 with w2web graphical
hmmm,
Thanks Prof. Marks for suggesting to try a manual approach and I found one
case_scf* was missing.
I managed many calculations with a script so in the problematic case,
tetra__-4.0* calculations terminated incorrectly.
Now, I managed the calculations.
Thank you very much.
Regards
Bhamu
Thank you Prof. Gerhard and Marks,
I am checking the calculations manually and preparing *ene and *lat files.
I see some files are missing.
Will update here for final conclusions, what mistake I did.
Regards
Bhamu
On Thu, Sep 26, 2019 at 6:32 PM Fecher, Gerhard wrote:
> Dear Bahmu,
> there
Dear Bahmu,
there are no changes in SRC_elast since 2013 (most are from 2002 !) that is, it
should not matter which version one uses (supposed they are compiled correctly)
***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
shows that a problem in anaelast appears when trying to fit the data for
Yes, I also doubt about energy but I could not find any energy related
issue.
Also, switching over Wien2k_18.2 is not an issue as other cases are working
fine.
Please find the data directory here
https://we.tl/t-2d5o1Tp9e2
Regards
Bhamu
On Thu, Sep 26, 2019 at 5:45 PM Laurence Marks
wrote:
>
Probably you have some incorrect energies or something else is wrong in one
or more of your calculations. It might be that there is a format problem;
if you used 19.1 to calculate use the 19.1 elastic package. And/or switch
to only using 18.2. I suggest that you plot the values by hand, which may
Dear Wien2k users,
I am facing this issue, INVALID INPUT PARAMETER, first time and I could
not figure it out how to solve this problem.
I run a elastic calculation with very recent version of Wien2k and then
tried to fit the data with Wien2k_18.2.
For one case I do not see any issue but for
First of all, one of the errors was: lapw1c: command not found
You showed us only the existence of "lapw1", not "lapw1c" with the ls
commands.
However, since you also have: fixerror_lapw: command not found
I don't think that this is the problem.
-
I'm more concerned about the
12 matches
Mail list logo
