<div dir="auto"><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">Dear wien2k admin,</div><div lang="EN-IN" link="blue" vlink="#954F72"><div class="m_-7690827018934508281WordSection1"><p class="MsoNormal">             I am getting Error while during initialize calc. in wien2k16. How to resolve it myself. Please help me.</p><p class="MsoNormal">Thank you.</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"><span style="color:red">STDOUT<u></u><u></u></span></p><p class="MsoNormal"><span style="color:red"><u></u> <u></u></span></p><pre><span style="color:red">[1m next is setrmt (B[m<u></u><u></u></span></pre><pre><span style="color:red">[1m next is nn (B[m<u></u><u></u></span></pre><pre><span style="color:red">Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO<u></u><u></u></span></pre><pre><span style="color:red">STOP NN ENDS<u></u><u></u></span></pre><pre><span style="color:red"> please specify nn-bondlength factor: (usually=2)<u></u><u></u></span></pre><pre><span style="color:red"> blebleble                                                                     <u></u><u></u></span></pre><pre><span style="color:red"> B             1 RELA                                                                          <u></u><u></u></span></pre><pre><span style="color:red"> jatom=          1<u></u><u></u></span></pre><pre><span style="color:red"><u></u> <u></u></span></pre><pre><span style="color:red">   ATOM 1 Fe        ATOM 1 Fe       <u></u><u></u></span></pre><pre><span style="color:red"> RMT( 1)=0.00000 AND RMT( 1)=0.00000<u></u><u></u></span></pre><pre><span style="color:red"> SUMS TO 0.00000 LT. NN-DIST= 4.66109<u></u><u></u></span></pre><pre><span style="color:red">0.001u 0.001s 0:00.00 0.0% 0+0k 0+24io 0pf+0w<u></u><u></u></span></pre><pre><span style="color:red">[1m next is sgroup (B[m<u></u><u></u></span></pre><pre><span style="color:red">>  sgroup    (22:01:55) 0.001u 0.000s 0:00.00 0.0%  0+0k 0+8io 0pf+0w<u></u><u></u></span></pre><pre><span style="color:red"> Names of point group: m-3m  4/m -3 2/m  Oh<u></u><u></u></span></pre><pre><span style="color:red">Number and name of space group: 229 (I m -3 m)<u></u><u></u></span></pre><pre><span style="color:red">[1m next is symmery (B[m<u></u><u></u></span></pre><pre><span style="color:red">>  symmetry  (22:01:55) SPACE GROUP CONTAINS INVERSION<u></u><u></u></span></pre><pre><span style="color:red">0.001u 0.002s 0:00.00 0.0% 0+0k 0+80io 0pf+0w<u></u><u></u></span></pre><pre><span style="color:red">[1m next is lstart (B[m<u></u><u></u></span></pre><pre><span style="color:red"> SELECT XCPOT:<u></u><u></u></span></pre><pre><span style="color:red"> recommended: PBE   [(13) GGA of Perdew-Burke-Ernzerhof 96]<u></u><u></u></span></pre><pre><span style="color:red">              LDA   [( 5)]<u></u><u></u></span></pre><pre><span style="color:red">              WC    [(11) GGA of Wu-Cohen 2006]<u></u><u></u></span></pre><pre><span style="color:red">              PBESOL [(19) GGA of Perdew etal. 2008]<u></u><u></u></span></pre><pre><span style="color:red"> SELECT ENERGY to separate core and valence states:<u></u><u></u></span></pre><pre><span style="color:red"> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<u></u><u></u></span></pre><pre><span style="color:red"> ALTERNATIVELY: specify charge localization<u></u><u></u></span></pre><pre><span style="color:red"> (between 0.97 and 1.0) to select core state<u></u><u></u></span></pre><pre><span style="color:red"><u></u> <u></u></span></pre><pre><span style="color:red">Atomic configuration for atom: Fe   Z= 26.00<u></u><u></u></span></pre><pre><span style="color:red">LSTART ENDS<u></u><u></u></span></pre><pre><span style="color:red">ERROR !!! nstop,iter,tets,test 28 1 9.999999939225290E-009<u></u><u></u></span></pre><pre><span style="color:red">You have to change your atomic configuration in Iron.inst <u></u><u></u></span></pre><pre><span style="color:red">>  inputfiles prepared    (22:01:55) <u></u><u></u></span></pre><pre><span style="color:red">[1m inputfiles prepared (B[m<u></u><u></u></span></pre><pre><span style="color:red">[1m next is kgen (B[m<u></u><u></u></span></pre><pre><span style="color:red"> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<u></u><u></u></span></pre><pre><span style="color:red"> length of reciprocal lattice vectors:  1.651  1.651  1.651  7.937  7.937  7.937<u></u><u></u></span></pre><pre><span style="color:red"> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<u></u><u></u></span></pre><pre><span style="color:red">         20 k-points generated, ndiv=          7          7          7<u></u><u></u></span></pre><pre><span style="color:red">KGEN ENDS<u></u><u></u></span></pre><pre><span style="color:red">[1m next is dstart (B[m<u></u><u></u></span></pre><pre><span style="color:red">>  dstart -p (22:01:55) running dstart in single mode<u></u><u></u></span></pre><pre><span style="color:red">forrtl: severe (24): end-of-file during read, unit 81, file /opt/home/kathirvel/WIEN2k/Iron/Iron.rsp<u></u><u></u></span></pre><pre><span style="color:red">Image             PC               Routine           Line       Source            <u></u><u></u></span></pre><pre><span style="color:red">dstart            000000000041DDA6 Unknown              Unknown Unknown<u></u><u></u></span></pre><pre><span style="color:red">dstart            0000000000442D47 Unknown              Unknown Unknown<u></u><u></u></span></pre><pre><span style="color:red">dstart            000000000040B439 init_                    136 init.F<u></u><u></u></span></pre><pre><span style="color:red">dstart            00000000004099BA MAIN__                    18 dstart.F<u></u><u></u></span></pre><pre><span style="color:red">dstart            000000000040335E Unknown              Unknown Unknown<u></u><u></u></span></pre><pre><span style="color:red"><a href="http://libc-2.17.so" target="_blank" rel="noreferrer">libc-2.17.so</a>      00002B463081BB35 __libc_start_main    Unknown Unknown<u></u><u></u></span></pre><pre><span style="color:red">dstart            0000000000403269 Unknown              Unknown Unknown<u></u><u></u></span></pre><pre><span style="color:red">0.014u 0.009s 0:00.02 50.0% 0+0k 0+24io 0pf+0w<u></u><u></u></span></pre><pre><span style="color:red">error: command  /opt/home/kathirvel/wien2k16/dstartpara dstart.def  failed<u></u><u></u></span></pre><pre><span style="color:red">[1m \n stop error \n (B[m<u></u><u></u></span></pre><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">With regards<u></u><u></u></p><p class="MsoNormal">Prakash g <br><u></u><u></u></p></div></div></div></div>