Re: [Wien] Error in Hub-U calculation

2018-08-08 Thread Gavin Abo
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

Re: [Wien] Error in Hub-U calculation

2018-08-07 Thread William Lafargue Dit Hauret
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

[Wien] Error in Hub-U calculation

2018-08-07 Thread shaymlal dayananda
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.

Re: [Wien] Error in Hub-U calculation

2018-06-26 Thread William Lafargue-dit-Hauret
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,

Re: [Wien] Error in Hub-U calculation

2018-06-26 Thread shaymlal dayananda
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

Re: [Wien] Error in Hub-U calculation

2018-06-26 Thread William Lafargue-dit-Hauret
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.

[Wien] Error in Hub-U calculation

2018-06-25 Thread shaymlal dayananda
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.

Re: [Wien] error in hub-U

2018-06-21 Thread Peter Blaha
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

Re: [Wien] error in hub-U

2018-06-21 Thread shaymlal dayananda
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

Re: [Wien] Error in hub-U calculation

2018-06-20 Thread Gavin Abo
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

[Wien] error in hub-U

2018-06-19 Thread shaymlal dayananda
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

Re: [Wien] Error in hub-U calculation

2018-06-19 Thread Peter Blaha
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

[Wien] Error in hub-U calculation

2018-06-19 Thread shaymlal dayananda
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