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" <kcsdayana...@yahoo.com> À: "A. Mailing List for WIEN2k Users" <wien@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 <kcsdayana...@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-hau...@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@zeus.theochem.tuwien.ac.at | Wien@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-hau...@univ-rennes1.fr | william.lafargue-dit-hau...@univ-rennes1.fr ] _______________________________________________ Wien mailing list [ mailto:Wien@zeus.theochem.tuwien.ac.at | Wien@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@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
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