<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
pre
{mso-style-priority:99;
mso-style-link:"HTML Preformatted Char";
margin:0cm;
margin-bottom:.0001pt;
font-size:10.0pt;
font-family:"Courier New";}
span.HTMLPreformattedChar
{mso-style-name:"HTML Preformatted Char";
mso-style-priority:99;
mso-style-link:"HTML Preformatted";
font-family:"Courier New";}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style></head><body lang=EN-IN link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'>Dear wien2k admin,<o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'> I am getting Error while during initialize calc. in wien2k16. How to resolve it myself. Please help me.<o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'>Thank you.<o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'> <o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'><span style='color:red'>STDOUT</span><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'><span style='color:red'> </span><o:p></o:p></p><pre><span style='color:red'>[1m next is setrmt (B[m</span><o:p></o:p></pre><pre><span style='color:red'>[1m next is nn (B[m</span><o:p></o:p></pre><pre><span style='color:red'>Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO</span><o:p></o:p></pre><pre><span style='color:red'>STOP NN ENDS</span><o:p></o:p></pre><pre><span style='color:red'> please specify nn-bondlength factor: (usually=2)</span><o:p></o:p></pre><pre><span style='color:red'> blebleble </span><o:p></o:p></pre><pre><span style='color:red'> B 1 RELA </span><o:p></o:p></pre><pre><span style='color:red'> jatom= 1</span><o:p></o:p></pre><pre><span style='color:red'> </span><o:p></o:p></pre><pre><span style='color:red'> ATOM 1 Fe ATOM 1 Fe </span><o:p></o:p></pre><pre><span style='color:red'> RMT( 1)=0.00000 AND RMT( 1)=0.00000</span><o:p></o:p></pre><pre><span style='color:red'> SUMS TO 0.00000 LT. NN-DIST= 4.66109</span><o:p></o:p></pre><pre><span style='color:red'>0.001u 0.001s 0:00.00 0.0% 0+0k 0+24io 0pf+0w</span><o:p></o:p></pre><pre><span style='color:red'>[1m next is sgroup (B[m</span><o:p></o:p></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</span><o:p></o:p></pre><pre><span style='color:red'> Names of point group: m-3m 4/m -3 2/m Oh</span><o:p></o:p></pre><pre><span style='color:red'>Number and name of space group: 229 (I m -3 m)</span><o:p></o:p></pre><pre><span style='color:red'>[1m next is symmery (B[m</span><o:p></o:p></pre><pre><span style='color:red'>> symmetry (22:01:55) SPACE GROUP CONTAINS INVERSION</span><o:p></o:p></pre><pre><span style='color:red'>0.001u 0.002s 0:00.00 0.0% 0+0k 0+80io 0pf+0w</span><o:p></o:p></pre><pre><span style='color:red'>[1m next is lstart (B[m</span><o:p></o:p></pre><pre><span style='color:red'> SELECT XCPOT:</span><o:p></o:p></pre><pre><span style='color:red'> recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]</span><o:p></o:p></pre><pre><span style='color:red'> LDA [( 5)]</span><o:p></o:p></pre><pre><span style='color:red'> WC [(11) GGA of Wu-Cohen 2006]</span><o:p></o:p></pre><pre><span style='color:red'> PBESOL [(19) GGA of Perdew etal. 2008]</span><o:p></o:p></pre><pre><span style='color:red'> SELECT ENERGY to separate core and valence states:</span><o:p></o:p></pre><pre><span style='color:red'> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)</span><o:p></o:p></pre><pre><span style='color:red'> ALTERNATIVELY: specify charge localization</span><o:p></o:p></pre><pre><span style='color:red'> (between 0.97 and 1.0) to select core state</span><o:p></o:p></pre><pre><span style='color:red'> </span><o:p></o:p></pre><pre><span style='color:red'>Atomic configuration for atom: Fe Z= 26.00</span><o:p></o:p></pre><pre><span style='color:red'>LSTART ENDS</span><o:p></o:p></pre><pre><span style='color:red'>ERROR !!! nstop,iter,tets,test 28 1 9.999999939225290E-009</span><o:p></o:p></pre><pre><span style='color:red'>You have to change your atomic configuration in Iron.inst </span><o:p></o:p></pre><pre><span style='color:red'>> inputfiles prepared (22:01:55) </span><o:p></o:p></pre><pre><span style='color:red'>[1m inputfiles prepared (B[m</span><o:p></o:p></pre><pre><span style='color:red'>[1m next is kgen (B[m</span><o:p></o:p></pre><pre><span style='color:red'> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)</span><o:p></o:p></pre><pre><span style='color:red'> length of reciprocal lattice vectors: 1.651 1.651 1.651 7.937 7.937 7.937</span><o:p></o:p></pre><pre><span style='color:red'> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)</span><o:p></o:p></pre><pre><span style='color:red'> 20 k-points generated, ndiv= 7 7 7</span><o:p></o:p></pre><pre><span style='color:red'>KGEN ENDS</span><o:p></o:p></pre><pre><span style='color:red'>[1m next is dstart (B[m</span><o:p></o:p></pre><pre><span style='color:red'>> dstart -p (22:01:55) running dstart in single mode</span><o:p></o:p></pre><pre><span style='color:red'>forrtl: severe (24): end-of-file during read, unit 81, file /opt/home/kathirvel/WIEN2k/Iron/Iron.rsp</span><o:p></o:p></pre><pre><span style='color:red'>Image PC Routine Line Source </span><o:p></o:p></pre><pre><span style='color:red'>dstart 000000000041DDA6 Unknown Unknown Unknown</span><o:p></o:p></pre><pre><span style='color:red'>dstart 0000000000442D47 Unknown Unknown Unknown</span><o:p></o:p></pre><pre><span style='color:red'>dstart 000000000040B439 init_ 136 init.F</span><o:p></o:p></pre><pre><span style='color:red'>dstart 00000000004099BA MAIN__ 18 dstart.F</span><o:p></o:p></pre><pre><span style='color:red'>dstart 000000000040335E Unknown Unknown Unknown</span><o:p></o:p></pre><pre><span style='color:red'><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a> 00002B463081BB35 __libc_start_main Unknown Unknown</span><o:p></o:p></pre><pre><span style='color:red'>dstart 0000000000403269 Unknown Unknown Unknown</span><o:p></o:p></pre><pre><span style='color:red'>0.014u 0.009s 0:00.02 50.0% 0+0k 0+24io 0pf+0w</span><o:p></o:p></pre><pre><span style='color:red'>error: command /opt/home/kathirvel/wien2k16/dstartpara dstart.def failed</span><o:p></o:p></pre><pre><span style='color:red'>[1m \n stop error \n (B[m</span><o:p></o:p></pre><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'> <o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'> <o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'>With regards<o:p></o:p></p><p class=MsoNormal>Prakash g</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>