<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 14pt; color: #000000"><div>Dear Gavin,</div><div>Thank you very much for your email. This error is solved.</div><div>Yours,</div><div>Hossein</div><div><br></div><hr id="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>From: </b>"Gavin Abo" <gsabo@crimson.ua.edu><br><b>To: </b>"A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br><b>Sent: </b>Tuesday, July 7, 2015 8:06:29 PM<br><b>Subject: </b>Re: [Wien] Error in LAPW2DM<br></div><div><br></div><div data-marker="__QUOTED_TEXT__"><div class="moz-cite-prefix">As you can see in EuFe4Sb12.outputdmup, the problem is that your 'so-det' value is zero. This probably means that the spin-oribit symmetry operations are missing in your EuFe4Sb12.struct file [ <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12511.html" target="_blank" data-mce-href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12511.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12511.html</a> ].<br> <br> Example struct files with and without spin-orbit symmetry operations can be seen in the post at:<br> <br> <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12516.html" target="_blank" data-mce-href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12516.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12516.html</a><br> <br> As you can see, the struct file without spin-orbit symmetry operations has:<br> <br> 8 NUMBER OF SYMMETRY OPERATIONS<br> -1 0 0 0.00000000<br> 0 -1 0 0.00000000<br> 0 0 -1 0.00000000<br> 1<br> -1 0 0 0.00000000<br> 0 -1 0 0.00000000<br> 0 0 1 0.00000000<br> ...<br> <br> The struct file with spin-orbit symmetry operations has:<br> <br> 4 NUMBER OF SYMMETRY OPERATIONS<br> -1 0 0 0.00000000<br> 0 -1 0 0.00000000<br> 0 0 -1 0.00000000<br> 1 A 1 so. oper. type orig. index<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> ...<br> <br> Your EuFe4Sb12.struct has spin-oribit symmetry operations (so. oper. type orig. index)?<br> <br> The spin-oribit symmetry operations should be added when you answered during initso:<br> <br> Do you have a spinpolarized case (and want to run symmetso) ? (y/N) y<br> Do you want to use the new structure for SO calculations ? (y/N) y<br> <br> On 7/7/2015 5:41 AM, <a class="moz-txt-link-abbreviated" href="mailto:rahnama@hsu.ac.ir" target="_blank" data-mce-href="mailto:rahnama@hsu.ac.ir">rahnama@hsu.ac.ir</a> wrote:<br></div><blockquote cite="mid:1513891911.119884.1436269279371.JavaMail.zimbra@hsu.ac.ir"><div style="font-family: arial, helvetica, sans-serif; font-size: 14pt; color: #000000;" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 14pt; color: #000000;"><div><pre>Dear Gavin
Thank you very much for your response. Dear, after I performed compilations according to your comments, this error is appeared in scf calculations:
Error: check so-det value(s) in case.outputdm[up/dn]
Please if it is possible for you let me know how to solve this problem.
Yours.
Hossein
EuFe4Sb12.outputdmup is as follows:
MAGNETIC SYSTEM WITH SPIN-ORBIT COUPLING
ATOMS AND ORB. NUMBERS TO BE CONSIDERED:
ATOM TYPE 1 L: 3
ATOM TYPE 2 L: 2
ATOM TYPE 3 L: 2
--------------------------------------------------
S T R U C T U R A L I N F O R M A T I O N
--------------------------------------------------
SUBSTANCE = Title
LATTICE = B
LATTICE CONSTANTS ARE = 17.1050520 17.1050520 17.1050520
NUMBER OF ATOMS IN UNITCELL = 3
MODE OF CALCULATION IS = RELA
BR1, BR2
0.36733 0.00000 0.00000 0.00000 0.36733 0.36733
0.00000 0.36733 0.00000 0.36733 0.00000 0.36733
0.00000 0.00000 0.36733 0.36733 0.36733 0.00000
alpha test 1.57079632679490 1.57079632679490
1.57079632679490
SO= T
Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000
alpha test 1.57079632679490 1.57079632679490
1.57079632679490
alpha test 1.57079632679490 1.57079632679490
1.57079632679490
0.0 0.0 angle (M,z), angle (M,x) deg
SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM
symm. operation 2 so-det= 0.000000000000000E+000
</pre></div><div><br></div><hr id="zwchr"><div><b>From: </b>"Gavin Abo" <a class="moz-txt-link-rfc2396E" href="mailto:gsabo@crimson.ua.edu" target="_blank" data-mce-href="mailto:gsabo@crimson.ua.edu"><gsabo@crimson.ua.edu></a><br> <b>To: </b>"A Mailing list for WIEN2k users" <a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" data-mce-href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br> <b>Sent: </b>Tuesday, July 7, 2015 4:39:23 AM<br> <b>Subject: </b>Re: [Wien] Error in LAPW2DM<br></div><div><br></div><div><div class="moz-cite-prefix">Yes, I'm creating the patches from the files.<br> <br> For example, if you have a 'new' source code file with changes that were made to the 'old' source code file, I create the patch file with [ <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Patch_%28Unix%29" target="_blank" data-mce-href="https://en.wikipedia.org/wiki/Patch_%28Unix%29">https://en.wikipedia.org/wiki/Patch_(Unix)</a> ]:<br> <br> diff old.f new.f > my.patch<br> <br> So the patch just contains the text differences between the two files (old.f and new.f).<br> <br> So I used SRC_symmetso/clmchange.f in the original WIEN2k 14.2 archive (WIEN2k_14.2.tar). I saved the clmchange.f attachment from the post [ <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html" target="_blank" data-mce-href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html</a> ] as clmchange_new.f.<br> <br> Then, I generated the patch with:<br> <br> diff clmchange.f clmchange_new.f > clmchange.patch<br> <br> This can be convenient, because the -b option can be used to create a backup of the original file or -R can be used to reverse the changes when using patch [ <a class="moz-txt-link-freetext" href="http://manpages.ubuntu.com/manpages/hardy/man1/patch.1.html" target="_blank" data-mce-href="http://manpages.ubuntu.com/manpages/hardy/man1/patch.1.html">http://manpages.ubuntu.com/manpages/hardy/man1/patch.1.html</a> ].<br> <br> If you are managing a large set of patches, there is also quilt [ <a class="moz-txt-link-freetext" href="http://manpages.ubuntu.com/manpages/hardy/man1/quilt.1.html" target="_blank" data-mce-href="http://manpages.ubuntu.com/manpages/hardy/man1/quilt.1.html">http://manpages.ubuntu.com/manpages/hardy/man1/quilt.1.html</a> ].<br> <br> On 7/6/2015 6:59 PM, Laurence Marks wrote:<br></div><blockquote cite="mid:CANkSMZDmHBjwWPKz2YDdGxgJPB_0ds0qRi4Q3MYFLJmshY9Wjg@mail.gmail.com"><p dir="ltr">Dear Gavin,</p><p dir="ltr">I like the idea of a patch directory. You are creating them from the files?</p><p dir="ltr">---<br> Professor Laurence Marks<br> Department of Materials Science and Engineering<br> Northwestern University<br> <a href="http://www.numis.northwestern.edu" target="_blank" data-mce-href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br> Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" target="_blank" data-mce-href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br> Co-Editor, Acta Cryst A<br> "Research is to see what everybody else has seen, and to think what nobody else has thought"<br> Albert Szent-Gyorgi</p><div class="gmail_quote">On Jul 6, 2015 19:19, "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu" target="_blank" data-mce-href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br><blockquote class="gmail_quote" style="margin: 0 0 0 .8ex; border-left: 1px #ccc solid; padding-left: 1ex;" data-mce-style="margin: 0 0 0 .8ex; border-left: 1px #ccc solid; padding-left: 1ex;"><div><div>Did you apply the source code fix to symmetso's clmchange.f of WIEN2k 14.2 and accept the new structure generated by symmetso during initso [ <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html" target="_blank" data-mce-href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html"> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html</a> ]?<br> <br> There is clmchange.f at:<br> <br> <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html" target="_blank" data-mce-href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html</a><br> <br> or you might be interested in using clmchange.patch instead at:<br> <br> <a href="https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2" target="_blank" data-mce-href="https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2">https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2</a><br> <br> (click "WIEN2k-Patches" link, then "Download ZIP" button)<br> <br> On 7/6/2015 4:05 AM, <a href="mailto:rahnama@hsu.ac.ir" target="_blank" data-mce-href="mailto:rahnama@hsu.ac.ir"> rahnama@hsu.ac.ir</a> wrote:<br></div><blockquote><div style="font-family: arial,helvetica,sans-serif; font-size: 14pt; color: #000000;" data-mce-style="font-family: arial,helvetica,sans-serif; font-size: 14pt; color: #000000;"><div><pre style="font-family: courier,'courier new',monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0px; color: #000000; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: 19.6000003814697px; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; background-color: #ffffff;" data-mce-style="font-family: courier,'courier new',monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0px; color: #000000; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: 19.6000003814697px; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; background-color: #ffffff;">Dear Wien2k users,
I tried to run GGA+U calculation with structure of EuFe4Sb12. I am having problem at the lapwdm step when both -so and -orb are turned on(Error in LAPW2DM). Also,There is not any errors if I run with only the -orb option (no spin-orbit coupling)or visa versa.
</pre><pre style="font-family: courier,'courier new',monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0px; color: #000000; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: 19.6000003814697px; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; background-color: #ffffff;" data-mce-style="font-family: courier,'courier new',monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0px; color: #000000; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: 19.6000003814697px; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; background-color: #ffffff;">Your guidance to solve this problem will be greatly appreciated.
Yours,
Hossein</pre></div></div></blockquote></div></blockquote></div></blockquote></div></div></blockquote><br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br></div></div></body></html>