[Wien] LDA+U+SOC problem

[Peter Blaha]

i) If your case is non-magnetic, you should do the whole calculation with
    run_lapw   and not with   runsp(_c)_lapw

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'd use   run_lapw.



------------------------------------------------
Von:
Zhang Haijun <hjzhang0428 at gmail.com>
Datum:
01.08.2012 10:15
An:
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
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------