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 y
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
Ob
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
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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. B
Dear Prof. Blaha
Thank you for your reply, I tried your instructions, but I am afraid that I am
still getting the same error.
This is what I did1. I copied case.energyup/dn as case.energyup_1/dn_12 copied
case.dmatup_old and case.dmatup_old to case.dmatup and case.dmatup3. removed
*.bro* ( Bu
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.
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 ha
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 sh
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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