Dear Sir, It is Wien2k_17.1.doss files are empty and optical files are written! log file is: Fri Feb 16 19:19:05 IST 2018> (x) lapw lapw1 -p Fri Feb 16 19:20:59 IST 2018> (x) lapw lapw2 -qtl -p -hf Fri Feb 16 19:21:01 IST 2018> (x) lapw tetra -p Fri Feb 16 19:21:02 IST 2018> (x) lapw1 -p Fri Feb 16 19:22:55 IST 2018> (x) lapw2 -p -fermi -hf Fri Feb 16 19:22:58 IST 2018> (x) lapw optic -p Fri Feb 16 19:24:30 IST 2018> (x) lapw joint -p Fri Feb 16 19:24:38 IST 2018> (x) lapw kram -p
below is a detailed error from job.err file (from job.out, I see "tetra tetra.def failed" error only): LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END FERMI - Error forrtl: severe (24): end-of-file during read, unit 4, file /home/chin/wien_data/must/test.qtl Image PC Routine Line Source tetra 00000000004956AE Unknown Unknown Unknown tetra 0000000000494146 Unknown Unknown Unknown tetra 0000000000453492 Unknown Unknown Unknown tetra 0000000000416E8C Unknown Unknown Unknown tetra 00000000004163AC Unknown Unknown Unknown tetra 0000000000432814 Unknown Unknown Unknown tetra 0000000000405819 MAIN__ 219 tetra.f tetra 000000000040320C Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown tetra 0000000000403109 Unknown Unknown Unknown LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END FERMI - Error OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END JOINT DOS END On Friday 16 February 2018, 7:15:00 PM IST, t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> wrote: Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote: >Date: Fri, 16 Feb 2018 14:31:16 >From: chin Sabsu <chinsa...@yahoo.in> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at> >Subject: [Wien] query for -hf with lapw2 for properties > >Dear Wien2k Tran Sir and others, > >Do we need to put -hf switch with "x lapw2" when calculating the optical and >doss properties from YS-PBE0? >Without -hf I got optical and DOSs without any error but when I use -hf with >lapw2 I am getting an error: > > LAPW1 END > LAPW1 END > LAPW1 END >FERMI - Error > LEGAL END TETRA > LAPW1 END > LAPW1 END > LAPW1 END >FERMI - Error > OPTIC END > OPTIC END > OPTIC END >JOINT DOS END > >However, properties respective files are generated. > >Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more >than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8 >k-points in fbz file. I did not increase the k-mesh for band structure and >optical properties as it takes much time (it is reported in the mailing list >by someone that their calculations are taking a week to finish). > >Thanks for any suggestions! > >regards > >Chin S. > > > > > > > > > >_______________________________________________ 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
_______________________________________________ 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