Dear sir Gerhard Please guide me what to change in the NiO_new.inst file, I am sorry to say I don't know. With best regards sikander
On Mon, Jul 20, 2015 at 2:08 AM, Fecher, Gerhard <[email protected]> wrote: > why did you continue after the program told you: > You have to change your atomic configuration in NiO_new.inst > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: [email protected] [ > [email protected]] im Auftrag von sikander Azam [ > [email protected]] > Gesendet: Montag, 20. Juli 2015 10:46 > An: [email protected] > Betreff: [Wien] (no subject) > > Dear Wien2K user > I am facing the following problem in the initialization please help me. > Thanks in advance > regards > sikander > > -6.0 > LSTART ENDS > 0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w > ERROR !!! nstop, iter, tets, test 362 1 9.999999974752427E-007 nstop, > iter, tets, test 362 1 9.999999974752427E-007 nstop, iter, tets, test 362 > 1 9.999999974752427E-007 nstop, iter, tets, test 362 1 > 9.999999974752427E-007 > You have to change your atomic configuration in NiO_new.inst > -----> continue with kgen or edit the NiO_new.inst file and rerun lstart > (c/e) > c > -----> in NiO_new.in1_st select RKmax ( usually 5.0 - 9.0 ) > -----> in NiO_new.in2_st select LM's, GMAX and Fermi-Energy method > > inputfiles prepared (10:34:19) > > inputfiles for lapw1c/2c prepared, no inversion present > (10:34:19) > > kgen (10:34:19) 1 symmetry operations without > inversion > inversion added (non-spinpolarized non-so calculation) > NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) > 20 > length of reciprocal lattice vectors: 1.319 1.319 1.319 2.714 > 2.714 2.714 > Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) > 1 > 4 k-points generated, ndiv= 2 2 2 > KGEN ENDS > 0.000u 0.008s 0:07.88 0.0% 0+0k 24+32io 2pf+0w > -----> check in NiO_new.klist number of generated K-points > -----> continue with dstart or execute kgen again or exit (c/e/x) > c > > dstart -c -p (10:34:32) running dstart in single mode > forrtl: severe (24): end-of-file during read, unit 81, file > /data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp > Image PC Routine Line Source > dstart 0000000000457385 Unknown Unknown Unknown > dstart 000000000040FBBE init_ 132 init.F > dstart 000000000040E921 MAIN__ 15 > dstart.F > dstart 0000000000403A36 Unknown Unknown Unknown > libc.so.6 000000395661ECDD Unknown Unknown Unknown > dstart 0000000000403929 Unknown Unknown Unknown > 0.023u 0.037s 0:00.06 83.3% 0+0k 0+24io 0pf+0w > error: command /home/khanw/wien2k_13_comp/dstartpara -c dstart.def > failed > stop error > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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