Please find my error. On Thu, Mar 19, 2015 at 4:34 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote:
> We need some more info. > > Send me the case.scf1 file. > > On 03/19/2015 09:32 AM, Khandmaa TS wrote: > >> What should I do now? >> >> On Thu, Mar 19, 2015 at 4:25 PM, Peter Blaha >> <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> >> wrote: >> >> This looks ok now. >> >> On 03/19/2015 09:22 AM, Khandmaa TS wrote: >> >> 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 >> >> ... >> >> >> -- >> >> P.Blaha >> ------------------------------__---------------------------- >> --__-------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300> >> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982> >> Email: bl...@theochem.tuwien.ac.at >> <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/__staff/tc_group_e.php >> <http://www.imc.tuwien.ac.at/staff/tc_group_e.php> >> ------------------------------__---------------------------- >> --__-------------- >> _________________________________________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.__at >> <mailto: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 >> >> > -- > > 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 >
TiC.scf1
Description: Binary data
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