<br><br><div class="gmail_quote">On Wed, Aug 1, 2012 at 11:19 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
i) If your case is non-magnetic, you should do the whole calculation with<br>
run_lapw and not with runsp(_c)_lapw<br></blockquote><div> But I cannot just do LDA+U with run_lapw. Is it true? <br> If it is true, how can I do LDA+U+SOC for cubic symmetry? This cubic symmetry is very important. <br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
ii) Even when using runsp_c_lapw, the program lapwdm checks the "symmetry" of<br>
a "magnetic SO" calculation, and it will stop, if you do not follow the suggestions<br>
of initso_lapw and break the symmetry properly by using the new struct file.<br>
Eventually, with runsp_c it may come out that the splitted atoms are still<br>
identical (because the moment is constrained to be zero), but you have to<br>
obey symmetry requirements.<br></blockquote><div> I don't understand why runsp_c_lapw is designed to use magnetic symmetry. This does not make sense.<br> For my case, the real symmetry has 48 operations, but the new structure only has 16 operations. The symmety is too low. <br>
<br> Please try to help me to do LDA+U+SOC with cubic symmetry. Thanks!<br> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
I'd use run_lapw.<br>
<br>
<br>
<br>
------------------------------<u></u>------------------<br>
Von:<br>
Zhang Haijun <<a href="mailto:hjzhang0428@gmail.com" target="_blank">hjzhang0428@gmail.com</a>><br>
Datum:<br>
01.08.2012 10:15<br>
An:<br>
<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<u></u>at</a><div><div class="h5"><br>
<br>
Dear Wien2k developers,<br>
<br>
But recently when I use wien2k to calculate LDA+U+SOC, I got some problems. Please help to fix it. Thank you very much!<br>
<br>
The details are in the following:<br>
<br>
<br>
- I am running wien version 12.1 on a workstation with<br>
operating system centos 5, fortran compiler ifort 11.1 and math libraries mkl.<br>
<br>
- The purpose of my calculations is to get LDA+U+SOC.<br>
<br>
- I am running this case: these commands (eg. : run_lapw -p -so from<br>
command line, or w2web).<br>
<br>
The compound is rock-salt structure SmS.<br>
The case.struct, case.in1, case.inorb, case.indm(c), case.inso and other input files are attahced.<br>
PBE is used, and rkmax=9. k-mesh=10x10x10<br>
<br>
the commands:<br>
1) initso_lapw<br>
(because this coupond is nomagnetic, I keep the old symmetry here)<br>
2) runsp_c_lapw -p -orb -so -NI -i 100<br>
<br>
<br>
- The program stops at this point, or produces suspicious output here<br>
... This is the content of the error file / the case.dayfile /<br>
STDOUT. This is the bottom of the output file (like the part of<br>
case.output1 you show below).<br>
1) error files: ** Error in Parallel LAPWDM<br>
<br>
2) case.dayfile:<br>
Calculating SmS in /home/hjzhang/pub/wien2k/DATA/<u></u>SmS<br>
on centos1 with PID 6534<br>
using WIEN2k_12.1 (Release 22/7/2012) in /home/hjzhang/pub/wien2k/src<br>
<br>
<br>
start (Wed Aug 1 00:35:22 PDT 2012) with lapw0 (100/99 to go)<br>
<br>
cycle 1 (Wed Aug 1 00:35:22 PDT 2012) (100/99 to go)<br>
<br>
> lapw0 -p (00:35:22) starting parallel lapw0 at Wed Aug 1 00:35:22 PDT 2012<br>
-------- .machine0 : processors<br>
running lapw0 in single mode<br>
3.025u 0.519s 0:03.54 99.7% 0+0k 0+0io 0pf+0w<br>
> lapw1 -up -p (00:35:26) starting parallel lapw1 at Wed Aug 1 00:35:26 PDT 2012<br>
-> starting parallel LAPW1 jobs at Wed Aug 1 00:35:26 PDT 2012<br>
running LAPW1 in parallel mode (using .machines)<br>
1 number_of_parallel_jobs<br>
centos1(47) 2.932u 0.697s 0:03.63 99.7% 0+0k 0+0io 0pf+0w<br>
Summary of lapw1para:<br>
centos1 k=47 user=2.932 wallclock=3.63<br>
2.980u 1.111s 0:05.37 76.1% 0+0k 0+0io 0pf+0w<br>
copying vectorup to SmS.vectordn_1<br>
> lapwso -up -orb -p (00:35:32) running LAPWSO in parallel mode<br>
centos1 4.009u 0.575s 0:04.58 99.7% 0+0k 0+0io 0pf+0w<br>
Summary of lapwsopara:<br>
centos1 user=4.009 wallclock=4.58<br>
4.028u 0.860s 0:04.83 101.0% 0+0k 0+0io 0pf+0w<br>
> lapw2 -c -up -so -p (00:35:36) running LAPW2 in parallel mode<br>
centos1 1.752u 0.285s 0:02.19 92.6% 0+0k 0+0io 0pf+0w<br>
Summary of lapw2para:<br>
centos1 user=1.752 wallclock=2.19<br>
1.863u 0.746s 0:03.70 70.2% 0+0k 0+0io 0pf+0w<br>
> lapwdm -up -p -so -c (00:35:40) running LAPWDM in parallel mode<br>
** LAPWDM crashed!<br>
0.024u 0.243s 0:02.20 11.8% 0+0k 0+0io 0pf+0w<br>
error: command /home/hjzhang/pub/wien2k/src/<u></u>lapwdmcpara -up -c -so uplapwdm.def failed<br>
<br>
> stop error<br>
<br>
3) STDOUT:<br>
LAPW0 END<br>
LAPW1 END<br>
LAPWSO END<br>
LAPW2 - FERMI; weighs written<br>
LAPW2 END<br>
SUMPARA END<br>
<br>
> stop error<br>
<br>
4) the bottom of output:<br>
<br>
7.1728964 7.1843841 7.2185287 7.2582704 7.2977652<br>
7.3474635 7.4240100 7.4768003 7.4887500 7.4917268<br>
7.5055530 7.5553705 7.5749512 7.5897230 7.6771047<br>
7.6932632 7.7325403 7.7512731 7.7783675 7.8329630<br>
7.9547802 7.9582511 7.9695529 7.9822074 7.9989245<br>
<br>
0 EIGENVALUES BELOW THE ENERGY -9.00000<br>
******************************<u></u>**************************<br>
<br>
NUMBER OF K-POINTS: 47<br>
===> TOTAL CPU TIME: 0.1 (INIT = 0.0 + K-POINTS = 0.1)<br>
Maximum WALL clock time: 3.36647391319275<br>
Maximum CPU time: 2.85000000000000<br>
<br>
<br>
- I have already tried the following things (bla bla bla) and they did<br>
or did not work, did or did not make any difference.<br>
<br>
1) When I run initso_lapw, LDA+U+SOC can be done if I accept the new structure.<br>
Because this coupond is nomagnetic, the old symmetry need to be held. if the new symmetry is accepted,<br>
LDA+U_SOC cannot be done as I showed above.<br>
2) When I run initso_lapw, LDA+SOC can be done if I keep the old structure.<br>
3) LDA+U can be well done.<br>
<br>
I have attahced all the input files. If possible, please give a try.<br>
<br>
<br>
<br>
<br>
You should also obey the following points:<br>
<br>
- Yes, I have browsed the archives AND READ THE USERS GUIDE and the<br>
FAQ pages Peter provides, but I couldn't solve my problem that way.<br>
<br>
- If suggestions from the mailing list actually solved your problem<br>
(or you solved it some other way), would you please share that with<br>
us?<br>
<br>
<br>
I am looking forward to your suggestions! Thank you very much!<br>
<br>
-- <br>
Best Wishes!<br>
Haijun Zhang<br>
<br></div></div>
-- <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>-----------<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Best Wishes!<br>Haijun Zhang<br>====================<br>McCullough Building, Room 323<br>Stanford University<br>Stanford, CA 94305<br>Mobile: 650-8627320<br>Email: <a href="mailto:hjzhang0428@gmail.com" target="_blank">hjzhang0428@gmail.com</a><br>
<br>