<div dir="ltr"><div><div>Dear Blaha,<br><br></div>I don't know in detailed why I am running SrTiO3 spin-polarized but my supervisor wants. I did't check the resulting magnetic moment of my non-so calculation .<br><br>
</div>Best regards,<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-08-27 8:43 GMT+03:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Do you know why you are running SrTiO3 spin-polarized ??<br>
<br>
Did you check the resulting magnetic moment of your non-so calculation ??<br>
<br>
Am <a href="tel:26.08.2014%2016" value="+12608201416" target="_blank">26.08.2014 16</a>:03, schrieb hüsnü kara:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Wien Users,<br>
<br>
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-<u></u>Name:~/Calculation/SrTiO3/sp/<u></u>so$ initso_lapw<br>
<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></div></div>
f*orrtl: severe (24): end-of-file during read, unit 25, file /home/hkara/Calculation/<u></u>SrTiO3/sp/so/so.vspdn<div class=""><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></div>
error: command /home/hkara/WIEN2k_12/symmetso symmetso.def failed*<div><div class="h5"><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>
My symmetso is below:<br>
<br>
5,'so.inso', 'old', 'formatted',0<br>
6,'so.outsymso','unknown','<u></u>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>
Best regards,<br>
<br>
<br>
--<br></div></div>
*<br>
*<div class=""><br>
Hüsnü Kara<br>
<br>
<br>
<br>
<br>
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<br>
</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: <a href="tel:%2B43-1-5880115671" value="+4315880115671" target="_blank">+43-1-5880115671</a><br>
Fax: <a href="tel:%2B43-1-5880115698" value="+4315880115698" target="_blank">+43-1-5880115698</a><br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
------------------------------<u></u>-----------</font></span><div class="HOEnZb"><div class="h5"><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><div><strong><font face="georgia,serif"><br></font></strong></div><div>Hüsnü Kara</div><div><br></div><div>Doktora Öğrencisi/ PhD Candidate</div>
<div>Yıldız Teknik Üniversitesi/ Yildiz Technical University</div><div>İstanbul / Turkey</div><div><br></div></div>
</div>