<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:14pt"><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;">Dear All</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;">I am doing the initialization, and got this problem</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"><br class="" style=""></div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size:
16px;"><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">> lstart (15:23:50) SELECT XCPOT:</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> 5: LSDA</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> 11: WC-GGA (Wu-Cohen 2006)</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> 19: PBEsol-GGA (Perdew etal. 2008)</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">13</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> SELECT ENERGY to separate core and valence
states:</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> ALTERNATIVELY: specify charge localization</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> (between 0.97 and 1.0) to select core state</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">-10.3</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">LSTART ENDS</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">0.408u 0.000s 0:25.84 1.5% 0+0k 8+5248io 0pf+0w</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">ERROR !!! nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009</div><div
id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">You have to change your atomic configuration in Y10Si6O22N2O2.inst</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">-----> continue with kgen or edit the Y10Si6O22N2O2.inst file and rerun lstart (c/e)</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">c</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">-----> in Case.in1_st select RKmax ( usually 5.0 - 9.0 )</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">-----> in Case.in2_st select LM's, GMAX and Fermi-Energy method</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">> inputfiles prepared (15:24:26)</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">> kgen (15:24:26)
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">50</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> length of reciprocal lattice vectors: 0.409 0.409 0.491 3.467 3.467 4.159</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> 9 k-points generated, ndiv= 3 3 4</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">KGEN ENDS</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">0.000u 0.008s 0:04.68 0.0% 0+0k 168+48io 1pf+0w</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">-----> check in Case.klist
number of generated K-points</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">-----> continue with dstart or execute kgen again or exit (c/e/x)</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">c</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">> dstart -p (15:24:34) running dstart in single mode</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">forrtl: severe (24): end-of-file during read, unit 81, file /auto/plzen1/home/azam/azam/Case</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">dstart 00000000004BB916 Unknown Unknown Unknown</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">dstart 000000000046C7E0
Unknown Unknown Unknown</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">dstart 0000000000433F7F Unknown Unknown Unknown</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">dstart 0000000000433487 Unknown Unknown Unknown</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">dstart 0000000000448A06 Unknown Unknown Unknown</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">dstart 000000000040F901 init_
132 init.F</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">dstart 000000000040E919 MAIN__ 15 dstart.F</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">dstart 0000000000403E0C Unknown Unknown Unknown</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">libc.so.6 00002BA724AE8EAD Unknown Unknown Unknown</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">dstart 0000000000403D09 Unknown Unknown
Unknown</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">0.004u 0.040s 0:00.12 33.3% 0+0k 4240+24io 8pf+0w</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style="">error: command /software/wien2k-13.1/wien2k/dstartpara dstart.def failed</div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""><br class="" style=""></div><div id="yiv3119832638yui_3_16_0_1_1401283688314_3725" class="" style=""> stop error</div><div class="" style="font-size: 12pt;">with regards</div><div class="" style="font-size: 12pt;">sikander</div></div><div class="" style=""><br class="" style=""></div></div></body></html>