I don't know for sure, but it might be that the /localscratch permission
denied errors make the parallel calculations broken.
To fix that, the cluster administer would probably have to give you file
permission to use /localscratch or /localscratch would have to be
changed to a directory that
Did you already try to run an L(S)DA+U calculation without restarting from a
previous L(S)DA one ?
Also, I am not sure the -dm option is necessary in this case.
W.
De: "shaymlal dayananda"
À: "A. Mailing List for WIEN2k Users"
Envoyé: Mardi 7 Août 2018 14:49:33
On Tuesday, August 7, 2018 12:41 PM, shaymlal dayananda
wrote:
Dear Developers and users
I am in a trouble that I could not recover my problem yet.
I tried all of your suggestions. I am summarizing them below.
1. I finished runsp_lapw -NI -p -ec 0.0001 correctly and saved the files.
Did you try to add "-s lapw1" in your command line dedicated to the
DFT+U calculation ? Remove any *dmat* files before.
W.
Le 26/06/2018 à 22:46, shaymlal dayananda a écrit :
Dear William
It is a error (messed up with another case.dayfile ) in the mail when
I copy the day file to the mail,
Dear William
It is a error (messed up with another case.dayfile ) in the mail when I copy
the day file to the mail, other than that , the problem and the errors are the
same.
Thank youDaya
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Hi,
I noticed in your dayfile your filenames and directory name are
inconsistent.
--
case.dayfile is ;
Calculating *U3O8-8.5-5000* in /scratch/WIEN2k17/*UB-8.5-5000*
on gra144 with PID 28448
...
--
William
Le 26/06/2018 à 21:29, shaymlal dayananda a écrit :
Dear Prof.
Dear Prof.Blaha
This is a reply to my original question
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html, But
I couldn't directly send the reply because it went for moderator approval two
times and didn't appear in the mailing list. So I am sending this as a new
mail.
Now you copied the error message and then everything is clear:
There is a problem in orb with the energy files, when switching from a
sequential to a parallel calculation.
In wien17.1 when you have a case.dmat* file, you also need
case.energyup/dn or with -p a case.eneregyup_1 file.
This
Dear Prof. Blaha and Gavin
Thank you for your valuable comments. I followed them but I am not successful
yet.>I am copying case.inorb and case.indmc here. In my system there are
two types of U (atom1 and atom 2) and I want to add Hub-U in their f-shells.
Please let me know if there are
Let me add something to that:
If I remember correctly, if there is a problem with either the inorb or
indm(c) files, I believe there is typically a forrtl error produced in
the standard error/output. The forrtl error is usually helpful for
narrow down what particular problem the input file
Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission
manager. I am trying to do some test cases. Unfortunately our computer
supporters could not make the job submission script with interface, so I do it
manually.
I tested the scf calculation with
Probably you have wrong/inconsistent case.inorb and case.indm files (why
do you have both indm and indmc ?? You should have just one file
depending on inversion or no-inversion). Make sure they set the same
density matrices.
Eventually remove *dmat* and rerun.
Am 20.06.2018 um 01:52 schrieb
Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission
manager. I am trying to do some test cases. Unfortunately our computer
supporters could not make the job submission script with interface, so I do it
manually.
I tested the scf calculation with
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