<div dir="ltr">(Note that something already goes wrong with the line "<span style="font-family:arial,sans-serif;font-size:13px">@: Expression Syntax." which you didn't highlight)</span></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Tue, Aug 26, 2014 at 7:03 AM, hüsnü kara <span dir="ltr"><<a href="mailto:husnukara34@gmail.com" target="_blank">husnukara34@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<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>---->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 "ranges of atoms" (1-3,9-12) (without blanks) <br>for which you would NOT like to add SO interaction<br> (default none, just press "enter" ): 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>---->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>---->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,'so.inso', 'old', 'formatted',0<br>
6,'so.outsymso','unknown','formatted',0<br>25,'so.vspdn', 'unknown', 'formatted',0<br>45,'so.vspdn_so', 'unknown', 'formatted',0<br>
26,'so.vspup', 'unknown', 'formatted',0<br>46,'so.vspup_so', 'unknown', 'formatted',0<br>27,'so.vnsdn', 'unknown', 'formatted',0<br>
47,'so.vnsdn_so', 'unknown', 'formatted',0<br>28,'so.vnsup', 'unknown', 'formatted',0<br>48,'so.vnsup_so', 'unknown', 'formatted',0<br>
20,'so.struct_interm', 'unknown', 'formatted',0<br>21,'so.struct_so', 'unknown', 'formatted',0<br>22,'so.struct' 'old', 'formatted',0<br>
23,'so.ksym', 'unknown', 'formatted',0<br>24,'so.temp', 'unknown', 'formatted',0<br>29,'so.in1', 'unknown', 'formatted',0<br>
49,'so.in1_so', 'unknown', 'formatted',0<br>30,'so.inc', 'unknown', 'formatted',0<br>50,'so.inc_so', 'unknown', 'formatted',0<br>
31,'so.inorb', 'unknown', 'formatted',0<br>51,'so.inorb_so', 'unknown', 'formatted',0<br>32,'so.vorbdn', 'unknown', 'formatted',0<br>
52,'so.vorbdn_so', 'unknown', 'formatted',0<br>33,'so.vorbup', 'unknown', 'formatted',0<br>53,'so.vorbup_so', 'unknown', 'formatted',0<br>
34,'so.in2', 'unknown', 'formatted',0<br>54,'so.in2_so', 'unknown', 'formatted',0<br>35,'so.clmsum', 'unknown', 'formatted',0<br>
55,'so.clmsum_so', 'unknown', 'formatted',0<br>36,'so.clmup', 'unknown', 'formatted',0<br>56,'so.clmup_so', 'unknown', 'formatted',0<br>
37,'so.clmdn', 'unknown', 'formatted',0<br>57,'so.clmdn_so', 'unknown', 'formatted',0<br>38,'so.indm', 'unknown', 'formatted',0<br>
58,'so.indm_so', 'unknown', 'formatted',0<br>42,'so.dmatup', 'unknown', 'formatted',0<br>62,'so.dmatup_so', 'unknown', 'formatted',0<br>
43,'so.dmatdn', 'unknown', 'formatted',0<br>63,'so.dmatdn_so', 'unknown', 'formatted',0<br><br></div><div>Best regards,<span class="HOEnZb"><font color="#888888"><br>
</font></span></div><span class="HOEnZb"><font color="#888888"><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>
</div></font></span></div>
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