<div dir="ltr"><div>Dear Wien Users,<br><br></div>I have a problem in my initso_lapw procedure for spin polarized calculation. Could you tell me  where my mistake is.<br><br><br>hkara@hkara-System-Product-Name:~/Calculation/SrTiO3/sp/so$ initso_lapw<br>
<div><br>The file so.in2c has been generated automatically<br> <br>----&gt;Please select the direction of the moment ( h k l ) <br>               (For R-lattice in R coordinates)(default 0 0 1): <br>atom 1 is Sr<br>atom 2 is Ti<br>
atom 3 is O<br>atom 4 is O<br> <br>Select  atom-numbers (1,2,3) or &quot;ranges of atoms&quot; (1-3,9-12) (without blanks) <br>for which you would NOT like to add SO interaction<br> (default none, just press &quot;enter&quot; ): 3<br>
<br><br><br>For large spin orbit effects it might be necessary to include many more <br>eigenstates from lapw1 by increasing EMAX in case.in1(c).<br> <br>----&gt;Please enter EMAX(default 5.0 Ryd): 7.0<br> <br>The radial basis set for heavy atoms with p-semicore states is very<br>
limited. One can improve this by adding RLOs. Note: you MUST NOT add<br>RLOs for atoms like oxygen,.... therefore the default is set to NONE<br>----&gt;Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c<br>p-Energy parameters for Sr atom is :<br>
 1   -1.35      0.002 CONT 1<br> 1    0.30      0.000 CONT 1<br> <br>Would you like to add RLO? (Y/n)y<br>p-Energy parameters for Ti atom is :<br> 1   -2.58      0.002 CONT 1<br> 1    0.30      0.000 CONT 1<br> <br>Would you like to add RLO? (Y/n)y<br>
@: Expression Syntax.<br><br>In spinpolarized case SO may reduce symmetry. <br><br>The program symmetso dedects the proper symmetry and creates new struct and<br>input files. (Note, equivalent atoms could become inequivalent in some cases). <br>
<br>Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y<br>   90.0000000000000        90.0000000000000        1.57079632679490      T<br>   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000<br>
  6.123233995736766E-017   1.00000000000000       0.000000000000000E+000<br>  6.123233995736766E-017  6.123233995736766E-017   1.00000000000000     <br>f<b>orrtl: severe (24): end-of-file during read, unit 25, file /home/hkara/Calculation/SrTiO3/sp/so/so.vspdn<br>
Image              PC                Routine            Line        Source             <br>symmetso           000000000043C8B5  Unknown               Unknown  Unknown<br>symmetso           000000000040F8B9  clmchange_                 39  clmchange.f<br>
symmetso           00000000004225E3  symso_                    410  symso.f<br>symmetso           0000000000403C57  MAIN__                     76  symmetso.f<br>symmetso           00000000004034A6  Unknown               Unknown  Unknown<br>
libc.so.6          00007FDB183FE78D  Unknown               Unknown  Unknown<br>symmetso           0000000000403399  Unknown               Unknown  Unknown<br>0.0u 0.0s 0:00.00 0.0% 0+0k 0+176io 0pf+0w<br>error: command   /home/hkara/WIEN2k_12/symmetso symmetso.def   failed</b><br>
<br> A new structure for SO calculations has been created (_so).<br> If you commit it will create new  so.struct, in1(c), in2c, inc,<br> clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous<br> calculations)<br>
<br>NOTE: Files for -orb (so.indm(c),inorb,dmatup/dn) must be adapted manually<br>Do you want to use the new structure for SO calculations ? (y/N)<br><br></div><div>My symmetso is below:<br></div><div><br>5,&#39;so.inso&#39;,   &#39;old&#39;,    &#39;formatted&#39;,0<br>
 6,&#39;so.outsymso&#39;,&#39;unknown&#39;,&#39;formatted&#39;,0<br>25,&#39;so.vspdn&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>45,&#39;so.vspdn_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
26,&#39;so.vspup&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>46,&#39;so.vspup_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>27,&#39;so.vnsdn&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
47,&#39;so.vnsdn_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>28,&#39;so.vnsup&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>48,&#39;so.vnsup_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
20,&#39;so.struct_interm&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>21,&#39;so.struct_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>22,&#39;so.struct&#39;           &#39;old&#39;,    &#39;formatted&#39;,0<br>
23,&#39;so.ksym&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>24,&#39;so.temp&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>29,&#39;so.in1&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
49,&#39;so.in1_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>30,&#39;so.inc&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>50,&#39;so.inc_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
31,&#39;so.inorb&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>51,&#39;so.inorb_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>32,&#39;so.vorbdn&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
52,&#39;so.vorbdn_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>33,&#39;so.vorbup&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>53,&#39;so.vorbup_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
34,&#39;so.in2&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>54,&#39;so.in2_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>35,&#39;so.clmsum&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
55,&#39;so.clmsum_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>36,&#39;so.clmup&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>56,&#39;so.clmup_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
37,&#39;so.clmdn&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>57,&#39;so.clmdn_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>38,&#39;so.indm&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
58,&#39;so.indm_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>42,&#39;so.dmatup&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>62,&#39;so.dmatup_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>
43,&#39;so.dmatdn&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br>63,&#39;so.dmatdn_so&#39;,         &#39;unknown&#39;,    &#39;formatted&#39;,0<br><br></div><div>Best regards,<br></div><div><br><br>-- <br><div dir="ltr">
<div><b><font face="georgia,serif"><br></font></b></div><div>Hüsnü Kara</div><div><br></div><br></div>
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