[Wien] Error in Hub-U calculation

Wed Aug 8 04:15:37 CEST 2018

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" <kcsdayananda at yahoo.com> 
À: "A. Mailing List for WIEN2k Users" <wien at zeus.theochem.tuwien.ac.at> 
Envoyé: Mardi 7 Août 2018 14:49:33 
Objet: [Wien] Error in Hub-U calculation 

On Tuesday, August 7, 2018 12:41 PM, shaymlal dayananda <kcsdayananda at yahoo.com> 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. 
2. I added case.indmc and case.inorb files ( I have copied them one of previous emails) 
3. submitted the job runsp_lapw -NI -p -dm -orb -ec 0.0001 
4. This job stopped with the same previous errors. Anyway I am coping them again along with case.vorbdef 

STDOUT 
cp: cannot create regular file '/localscratch//.tmp_lapw1para.30532': Permission denied 
cp: cannot stat '/localscratch//.tmp_lapw1para.30532': No such file or directory 
/localscratch//.tmp_testpara_new.30532_2: Permission denied. 
grep: /localscratch//.tmp_lapw1para.30532: No such file or directory 
cut: /localscratch//.tmp_testpara_new.30532_2: No such file or directory 
forrtl: severe (24): end-of-file during read, unit 7, file /scratch/WIEN2k17/TEST/T-hubU/T-hubU.vorbup 
Image PC Routine Line Source 
lapw1c 0000000000461858 Unknown Unknown Unknown 
lapw1c 0000000000497DDA Unknown Unknown Unknown 
lapw1c 000000000042C543 inilpw_ 276 inilpw.f 
lapw1c 000000000042F302 MAIN__ 42 lapw1_tmp_.F 
lapw1c 0000000000403FEE Unknown Unknown Unknown 
libc.so.6 00002AD5081B12E0 Unknown Unknown Unknown 
lapw1c 0000000000403EEA Unknown Unknown Unknown 

5. next I tried: energyup/dn copied to energyup_1/dn_1, all dmat* removed and then tried runsp_lapw -NI -p -dm -orb -ec 0.0001 
But it gave me the same error. I has changed the energyup_1/dn_1 (empty now) 

6. I tried running x lapw1 with deleting dmat* as William as sugested, but this also leads for the same error as I have given in 5. above. 

I am very much appreciate if anyone give the correct way to do hubbard U included PARALLEL calculation with Wien2k 17.1. 

I have asked our supercomputers to install the latest version. But due to internal issue this will be late more than two months more. I cannot wait that long. 

Thank you 

Daya 

On Tuesday, June 26, 2018 2:52 PM, William Lafargue-dit-Hauret <william.lafargue-dit-hauret at univ-rennes1.fr> wrote: 

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, other than that , the problem and the errors are the same. 

Thank you 
Daya 

_______________________________________________
Wien mailing list [ mailto:Wien at zeus.theochem.tuwien.ac.at | Wien at zeus.theochem.tuwien.ac.at ] [ http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien | http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ] SEARCH the MAILING-LIST at: [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html | http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ] 

-- 
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: [ mailto:william.lafargue-dit-hauret at univ-rennes1.fr | william.lafargue-dit-hauret at univ-rennes1.fr ] 
_______________________________________________ 
Wien mailing list 
[ mailto:Wien at zeus.theochem.tuwien.ac.at | Wien at zeus.theochem.tuwien.ac.at ] 
[ http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien | http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ] 
SEARCH the MAILING-LIST at: [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html | http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ] 

_______________________________________________ 
Wien mailing list 
Wien at zeus.theochem.tuwien.ac.at 
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180808/ee900f47/attachment.html>