Dear All I am doing the initialization, and got this problem > lstart (15:23:50) SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) 13 SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -10.3 LSTART ENDS 0.408u 0.000s 0:25.84 1.5% 0+0k 8+5248io 0pf+0w ERROR !!! nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 You have to change your atomic configuration in Y10Si6O22N2O2.inst -----> continue with kgen or edit the Y10Si6O22N2O2.inst file and rerun lstart (c/e) c -----> in Case.in1_st select RKmax ( usually 5.0 - 9.0 ) -----> in Case.in2_st select LM's, GMAX and Fermi-Energy method > inputfiles prepared (15:24:26) > kgen (15:24:26) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to > specify 3 divisions of G) 50 length of reciprocal lattice vectors: 0.409 0.409 0.491 3.467 3.467 4.159 9 k-points generated, ndiv= 3 3 4 KGEN ENDS 0.000u 0.008s 0:04.68 0.0% 0+0k 168+48io 1pf+0w -----> check in Case.klist number of generated K-points -----> continue with dstart or execute kgen again or exit (c/e/x) c > dstart -p (15:24:34) running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /auto/plzen1/home/azam/azam/Case dstart 00000000004BB916 Unknown Unknown Unknown dstart 000000000046C7E0 Unknown Unknown Unknown dstart 0000000000433F7F Unknown Unknown Unknown dstart 0000000000433487 Unknown Unknown Unknown dstart 0000000000448A06 Unknown Unknown Unknown dstart 000000000040F901 init_ 132 init.F dstart 000000000040E919 MAIN__ 15 dstart.F dstart 0000000000403E0C Unknown Unknown Unknown libc.so.6 00002BA724AE8EAD Unknown Unknown Unknown dstart 0000000000403D09 Unknown Unknown Unknown 0.004u 0.040s 0:00.12 33.3% 0+0k 4240+24io 8pf+0w error: command /software/wien2k-13.1/wien2k/dstartpara dstart.def failed
stop error with regards sikander
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