TiC F LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 8.178738 8.178738 8.178738 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Ti NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 22.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 C NPT= 781 R0=0.00010000 RMT= 1.7700 Z: 6.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 2 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 3 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 4 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 5 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 6 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 7 0 0 1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 8 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 9 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 10 0 1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 11 0 0 1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 12 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 13 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 14 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 15 0 0-1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 16 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 17 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 18 1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 19 -1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 20 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 21 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 22 0-1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 23 0 0-1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 24 0 0 1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 25 0 1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 26 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 27 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 28 1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 29 -1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 30 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 31 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 32 0 0 1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 33 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 34 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 35 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 36 0 0-1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 37 0-1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 38 0 0-1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 39 0-1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 40 0 0-1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 41 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 42 0 0-1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 43 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 44 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 45 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 46 -1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 47 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 48
On Thu, Mar 19, 2015 at 3:29 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Your struct file looks partly ok, but it still has "zero" symmetry > operations listed. > > If this is the struct file whith which you run the scf cycle, it must fail. > > Your initialization was not complete. Maybe you "forgot" to click on some > of the buttons during initialization (view tic.outputs ???) > > Redo the initialization. > > > On 03/19/2015 06:50 AM, Khandmaa TS wrote: > >> Dear all. >> >> I'm a new user of WIEN2k. I installed WIEN2k >> 13.1. in ubuntu 14.04.I tried to run the TiC example as per the Quick >> Start instructions in the User's Guide. But it doesn't work. I tried >> to run SCF cycle and I got the following this error: >> hup: Command not found. >> STOP LAPW0 END >> STOP LAPW1 END >> STOP LAPW2: semicore band-ranges too large >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> >> stop errorError in LAPW2 >>> >> 'LAPW2' - semicore band-ranges too large, >> ghostbands ? >> >> >> Please help me! >> >> Regards, >> Khandmaa Tsagaanaa >> >> >> >> _______________________________________________ >> 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 >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > > _______________________________________________ > 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