[Wien] LDA+U+SOC problem
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Aug 3 07:09:50 CEST 2012
Sorry, I gave a wrong advise.
When usng LDA+U you have to use runsp_c (and cannot use run_lapw).
So you have to accept the tetragonal symmetry structure with 16 operation.
Am 02.08.2012 23:01, schrieb Zhang Haijun:
>
>
> On Wed, Aug 1, 2012 at 11:19 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> i) If your case is non-magnetic, you should do the whole calculation with
> run_lapw and not with runsp(_c)_lapw
>
> But I cannot just do LDA+U with run_lapw. Is it true?
> If it is true, how can I do LDA+U+SOC for cubic symmetry? This cubic symmetry is very important.
>
>
> ii) Even when using runsp_c_lapw, the program lapwdm checks the "symmetry" of
> a "magnetic SO" calculation, and it will stop, if you do not follow the suggestions
> of initso_lapw and break the symmetry properly by using the new struct file.
> Eventually, with runsp_c it may come out that the splitted atoms are still
> identical (because the moment is constrained to be zero), but you have to
> obey symmetry requirements.
>
> I don't understand why runsp_c_lapw is designed to use magnetic symmetry. This does not make sense.
> For my case, the real symmetry has 48 operations, but the new structure only has 16 operations. The symmety is too low.
>
> Please try to help me to do LDA+U+SOC with cubic symmetry. Thanks!
>
>
> I'd use run_lapw.
>
>
>
> ------------------------------__------------------
> Von:
> Zhang Haijun <hjzhang0428 at gmail.com <mailto:hjzhang0428 at gmail.com>>
> Datum:
> 01.08.2012 10:15
> An:
> wien at zeus.theochem.tuwien.ac.__at <mailto:wien at zeus.theochem.tuwien.ac.at>
>
>
> Dear Wien2k developers,
>
> But recently when I use wien2k to calculate LDA+U+SOC, I got some problems. Please help to fix it. Thank you very much!
>
> The details are in the following:
>
>
> - I am running wien version 12.1 on a workstation with
> operating system centos 5, fortran compiler ifort 11.1 and math libraries mkl.
>
> - The purpose of my calculations is to get LDA+U+SOC.
>
> - I am running this case: these commands (eg. : run_lapw -p -so from
> command line, or w2web).
>
> The compound is rock-salt structure SmS.
> The case.struct, case.in1, case.inorb, case.indm(c), case.inso and other input files are attahced.
> PBE is used, and rkmax=9. k-mesh=10x10x10
>
> the commands:
> 1) initso_lapw
> (because this coupond is nomagnetic, I keep the old symmetry here)
> 2) runsp_c_lapw -p -orb -so -NI -i 100
>
>
> - The program stops at this point, or produces suspicious output here
> ... This is the content of the error file / the case.dayfile /
> STDOUT. This is the bottom of the output file (like the part of
> case.output1 you show below).
> 1) error files: ** Error in Parallel LAPWDM
>
> 2) case.dayfile:
> Calculating SmS in /home/hjzhang/pub/wien2k/DATA/__SmS
> on centos1 with PID 6534
> using WIEN2k_12.1 (Release 22/7/2012) in /home/hjzhang/pub/wien2k/src
>
>
> start (Wed Aug 1 00:35:22 PDT 2012) with lapw0 (100/99 to go)
>
> cycle 1 (Wed Aug 1 00:35:22 PDT 2012) (100/99 to go)
>
> > lapw0 -p (00:35:22) starting parallel lapw0 at Wed Aug 1 00:35:22 PDT 2012
> -------- .machine0 : processors
> running lapw0 in single mode
> 3.025u 0.519s 0:03.54 99.7% 0+0k 0+0io 0pf+0w
> > lapw1 -up -p (00:35:26) starting parallel lapw1 at Wed Aug 1 00:35:26 PDT 2012
> -> starting parallel LAPW1 jobs at Wed Aug 1 00:35:26 PDT 2012
> running LAPW1 in parallel mode (using .machines)
> 1 number_of_parallel_jobs
> centos1(47) 2.932u 0.697s 0:03.63 99.7% 0+0k 0+0io 0pf+0w
> Summary of lapw1para:
> centos1 k=47 user=2.932 wallclock=3.63
> 2.980u 1.111s 0:05.37 76.1% 0+0k 0+0io 0pf+0w
> copying vectorup to SmS.vectordn_1
> > lapwso -up -orb -p (00:35:32) running LAPWSO in parallel mode
> centos1 4.009u 0.575s 0:04.58 99.7% 0+0k 0+0io 0pf+0w
> Summary of lapwsopara:
> centos1 user=4.009 wallclock=4.58
> 4.028u 0.860s 0:04.83 101.0% 0+0k 0+0io 0pf+0w
> > lapw2 -c -up -so -p (00:35:36) running LAPW2 in parallel mode
> centos1 1.752u 0.285s 0:02.19 92.6% 0+0k 0+0io 0pf+0w
> Summary of lapw2para:
> centos1 user=1.752 wallclock=2.19
> 1.863u 0.746s 0:03.70 70.2% 0+0k 0+0io 0pf+0w
> > lapwdm -up -p -so -c (00:35:40) running LAPWDM in parallel mode
> ** LAPWDM crashed!
> 0.024u 0.243s 0:02.20 11.8% 0+0k 0+0io 0pf+0w
> error: command /home/hjzhang/pub/wien2k/src/__lapwdmcpara -up -c -so uplapwdm.def failed
>
> > stop error
>
> 3) STDOUT:
> LAPW0 END
> LAPW1 END
> LAPWSO END
> LAPW2 - FERMI; weighs written
> LAPW2 END
> SUMPARA END
>
> > stop error
>
> 4) the bottom of output:
>
> 7.1728964 7.1843841 7.2185287 7.2582704 7.2977652
> 7.3474635 7.4240100 7.4768003 7.4887500 7.4917268
> 7.5055530 7.5553705 7.5749512 7.5897230 7.6771047
> 7.6932632 7.7325403 7.7512731 7.7783675 7.8329630
> 7.9547802 7.9582511 7.9695529 7.9822074 7.9989245
>
> 0 EIGENVALUES BELOW THE ENERGY -9.00000
> ******************************__**************************
>
> NUMBER OF K-POINTS: 47
> ===> TOTAL CPU TIME: 0.1 (INIT = 0.0 + K-POINTS = 0.1)
> Maximum WALL clock time: 3.36647391319275
> Maximum CPU time: 2.85000000000000
>
>
> - I have already tried the following things (bla bla bla) and they did
> or did not work, did or did not make any difference.
>
> 1) When I run initso_lapw, LDA+U+SOC can be done if I accept the new structure.
> Because this coupond is nomagnetic, the old symmetry need to be held. if the new symmetry is accepted,
> LDA+U_SOC cannot be done as I showed above.
> 2) When I run initso_lapw, LDA+SOC can be done if I keep the old structure.
> 3) LDA+U can be well done.
>
> I have attahced all the input files. If possible, please give a try.
>
>
>
>
> You should also obey the following points:
>
> - Yes, I have browsed the archives AND READ THE USERS GUIDE and the
> FAQ pages Peter provides, but I couldn't solve my problem that way.
>
> - If suggestions from the mailing list actually solved your problem
> (or you solved it some other way), would you please share that with
> us?
>
>
> I am looking forward to your suggestions! Thank you very much!
>
> --
> Best Wishes!
> Haijun Zhang
>
> --
> ------------------------------__-----------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671 <tel:%2B43-1-5880115671>
> Fax: +43-1-5880115698 <tel:%2B43-1-5880115698>
> email: pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>
> ------------------------------__-----------
> _________________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.__at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>
>
>
>
> --
> Best Wishes!
> Haijun Zhang
> ====================
> McCullough Building, Room 323
> Stanford University
> Stanford, CA 94305
> Mobile: 650-8627320
> Email: hjzhang0428 at gmail.com <mailto:hjzhang0428 at gmail.com>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------
More information about the Wien
mailing list