[Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Jun 17 07:09:28 CEST 2015


Did you follow the recent mailing list post about an update of symmetso ?

When symmetso breaks symmetry and splits atoms, there was a bug in the
automatic adaption of the clmsum files.

Please search the mailinglist and apply this patch to symmetso, restore your non-so calculation and
rerun initso again with the updated symmetso.

Am 16.06.2015 um 22:52 schrieb Xu Wenhu:
> Dear Peter,
>
> Thanks a lot for your reply.
> I followed your suggestion and initialized spin-orbit calculation by
> committing to the new structure file generated in the initso_lapw
> step. (I attached case.struct, case.in1, and case.inso below)
> Then I executed
>
>          runsp_lapw -so -cc 0.0001 -ec 0.0001 -p -i 1
>
> But this time lapw1 threw an error at the very first step:
>
>          LAPW0 END
>          SELECT - Error
>          ...
>
> The 'uplapw1.error' file has the following information:
>          **  Error in Parallel LAPW1
>          **  LAPW1 STOPPED at Tue Jun 16 15:37:23 EDT 2015
>          **  check ERROR FILES!
>           'SELECT' - no energy limits found for atom   1  L= 0
>           'SELECT' - E-bottom   -4.70963   E-top -200.00000
>          ...
>
> It happened at the first iteration, so the -in1new option seems to
> have no effect on this error. I also tried several RMT values as
> suggested in
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016428.html.
> I tried 0%, 4% and 10%, all these trials resulted in the same 'SELECT Error'...
> It is strange to me that without committing to the new structure file
> by initso_lapw, runsp_lapw could run without error. Could you give me
> any
> hints on what could possibly go wrong? Thanks!
>
>
> Best regards,
> Wenhu
>
> ======== case.struct ================
> singlelayer_AFMx                         s-o calc. M||  1.00  0.00  0.00
> P                            8   83
>               RELA
>   10.395383 10.395383 48.803840 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
>            MULT= 1          ISPLIT= 8
> Ir1        NPT=  781  R0=.000005000 RMT=   1.84000   Z:  77.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
>            MULT= 1          ISPLIT= 8
> Ir2        NPT=  781  R0=.000005000 RMT=   1.84000   Z:  77.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.42560000
>            MULT= 2          ISPLIT= 8
>        -3: X=0.00000000 Y=0.50000000 Z=0.57440000
> Sr         NPT=  781  R0=.000010000 RMT=   2.09000   Z:  38.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.50000000 Y=0.00000000 Z=0.42560000
>            MULT= 2          ISPLIT= 8
>        -4: X=0.50000000 Y=0.00000000 Z=0.57440000
> Sr         NPT=  781  R0=.000010000 RMT=   2.09000   Z:  38.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -5: X=0.50000000 Y=0.50000000 Z=0.42020000
>            MULT= 2          ISPLIT= 8
>        -5: X=0.50000000 Y=0.50000000 Z=0.57980000
> O          NPT=  781  R0=.000100000 RMT=   1.51000   Z:   8.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -6: X=0.00000000 Y=0.00000000 Z=0.42020000
>            MULT= 2          ISPLIT= 8
>        -6: X=0.00000000 Y=0.00000000 Z=0.57980000
> O          NPT=  781  R0=.000100000 RMT=   1.51000   Z:   8.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -7: X=0.30040000 Y=0.80040000 Z=0.50000000
>            MULT= 2          ISPLIT= 8
>        -7: X=0.69960000 Y=0.19960000 Z=0.50000000
> O          NPT=  781  R0=.000100000 RMT=   1.51000   Z:   8.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -8: X=0.19960000 Y=0.30040000 Z=0.50000000
>            MULT= 2          ISPLIT= 8
>        -8: X=0.80040000 Y=0.69960000 Z=0.50000000
> O          NPT=  781  R0=.000100000 RMT=   1.51000   Z:   8.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>     4      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
>   0-1 0 0.00000000
>   0 0-1 0.00000000
>         1   A   1 so. oper.  type  orig. index
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>         2   A   8
> -1 0 0 0.00000000
>   0-1 0 0.00000000
>   0 0 1 0.00000000
>         3   B   2
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0-1 0.00000000
>         4   B   7
> =================================
>
> ======== case.in1 ================
> WFFIL  EF= 0.50000       (W
>    6.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>    0.30    7  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0    0.30      0.000 CONT 1
>   0   -6.88      0.001 STOP 1
>   1    0.30      0.000 CONT 1
>   1   -3.45      0.001 STOP 1
>   3    0.30      0.000 CONT 1
>   3   -4.14      0.001 STOP 1
>   2    0.30      0.005 CONT 1
>    0.30    7  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0    0.30      0.000 CONT 1
>   0   -6.85      0.001 STOP 1
>   1    0.30      0.000 CONT 1
>   1   -3.41      0.001 STOP 1
>   3    0.30      0.000 CONT 1
>   3   -4.13      0.001 STOP 1
>   2    0.30      0.005 CONT 1
>    0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0    0.30      0.000 CONT 1
>   0   -2.70      0.001 STOP 1
>   1   -1.35      0.002 CONT 1
>   1    0.30      0.000 CONT 1
>    0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0    0.30      0.000 CONT 1
>   0   -2.70      0.001 STOP 1
>   1   -1.35      0.002 CONT 1
>   1    0.30      0.000 CONT 1
>    0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0   -1.46      0.002 CONT 1
>   0    0.30      0.000 CONT 1
>   1    0.30      0.000 CONT 1
>    0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0   -1.46      0.002 CONT 1
>   0    0.30      0.000 CONT 1
>   1    0.30      0.000 CONT 1
>    0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0   -1.46      0.002 CONT 1
>   0    0.30      0.000 CONT 1
>   1    0.30      0.000 CONT 1
>    0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0   -1.46      0.002 CONT 1
>   0    0.30      0.000 CONT 1
>   1    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4  -10.2       5.0   305   emin / de (emax=Ef+de) / nband
> =================================
>
> ========case.inso =================
> WFFIL
> 4  0  0                 llmax,ipr,kpot
> -10  1.5                Emin, Emax
>      1 0 0                           h,k,l (direction of magnetization)
>   0                       number of atoms with RLO
> 4 3 4 5 6      number of atoms without SO, atomnumbers
> =================================
>
>
> On Tue, Jun 16, 2015 at 1:32 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> wrote:
>> Has spin-orbit been properly initialized (with the requested magnetization
>> direction ?
>>
>> I do not see the symmetry operations from   initso  in your
>> struct file (and you do not show your case.in so file).
>>
>> lapwdm with -so checks the symmetry (needs to do a symmetrization of the
>> dmats)
>> and will stop, if the symmetry is incorrect.
>>
>>
>> Am 16.06.2015 um 05:27 schrieb Xu Wenhu:
>>>
>>> Dear Wien users,
>>>
>>> I attempted to run LDA+U calculation with a simplified structure of
>>> Sr2IrO4 (case.struct is appended). I am having problem at the lapwdm
>>> step when both -so and -orb are turned on. In fact, there appeared to
>>> be no error if I run with only the -orb option (no spin-orbit
>>> coupling).
>>>
>>> I am aware of some similar issues in
>>>
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08720.html
>>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018525.html
>>> But my case did not involve with -eece  mentioned in the above links.
>>>
>>> Thank you very much in advance! More detailed information about my
>>> case is as follows. First I executed
>>>
>>>           runsp_lapw -so -ec 0.0001 -cc 0.0001 -p
>>>
>>> and the self-consistency loop converged successfully. Then I executed
>>>
>>>           runsp_lapw -orb -so -cc 0.0001 -ec 0.0001 -p
>>>
>>> but it stopped at lapwdm. The 'uplapw.error' has only one line:
>>>
>>>           Error in LAPW2DM
>>>
>>> I checked that nothing shown in other *.error files.
>>> The :log file shows :
>>> ---------------------------------------------------------
>>>>
>>>>     (runsp_lapw) options: -orb -so -cc 0.0001 -ec 0.0001 -p -i 1
>>>
>>> Mon Jun 15 23:02:40 EDT 2015> (x) lapw0 -p
>>> Mon Jun 15 23:02:56 EDT 2015> (x) orb -up -p
>>> Mon Jun 15 23:02:56 EDT 2015> (x) orb -dn -p
>>> Mon Jun 15 23:02:56 EDT 2015> (x) lapw1 -up -p
>>> Mon Jun 15 23:05:22 EDT 2015> (x) lapw1 -dn -p
>>> Mon Jun 15 23:08:15 EDT 2015> (x) lapwso -up -orb -p
>>> Mon Jun 15 23:09:23 EDT 2015> (x) lapw2 -up -p -c -so
>>> Mon Jun 15 23:09:41 EDT 2015> (x) sumpara -up -d
>>> Mon Jun 15 23:09:43 EDT 2015> (x) lapw2 -dn -p -c -so
>>> Mon Jun 15 23:10:01 EDT 2015> (x) sumpara -dn -d
>>> Mon Jun 15 23:10:02 EDT 2015> (x) lapwdm -up -p -c -so
>>> ---------------------------------------------------------
>>>
>>> The output during the execution is
>>> ---------------------------------------------------------
>>>    LAPW0 END
>>>    ORB   END
>>>    ORB   END
>>>    LAPW1 END
>>>    .....
>>>    LAPWSO END
>>>    ....
>>>    LAPW2 - FERMI; weighs written
>>>     LAPW2 END
>>>    ....
>>>    SUMPARA END
>>> LAPW2 - FERMI; weighs written
>>>    LAPW2 END
>>>    ....
>>>    SUMPARA END
>>>
>>>>     stop error
>>>
>>> ---------------------------------------------------------
>>>
>>> Best regards,
>>> Wenhu Xu
>>>
>>> The case.indm(c) and case.inorb files are
>>> ===== case.indmc =================
>>> -12.                      Emin cutoff energy
>>>    2                       number of atoms for which density matrix is
>>> calculated
>>>    1  1  2      index of 1st atom, number of L's, L1
>>>    2  1  2      dtto for 2nd atom, repeat NATOM times
>>>    0 0           r-index, (l,s)index
>>> ================================
>>>
>>> ===== case.inorb =================
>>>     1  2  0                     nmod, natorb, ipr
>>> PRATT  1.0                    BROYD/PRATT, mixing
>>>     1 1 2                          iatom nlorb, lorb
>>>     2 1 2                          iatom nlorb, lorb
>>>     1                              nsic 0..AFM, 1..SIC, 2..HFM
>>>      2.40 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and
>>> J=0
>>>      2.40 0.00        U J
>>> ================================
>>>
>>>
>>> ===== structure file =================
>>> singlelayer_AFMx
>>> P   LATTICE,NONEQUIV.ATOMS   6   83 P4/m
>>> MODE OF CALC=RELA unit=bohr
>>>    10.395383 10.395383 48.803840 90.000000 90.000000 90.000000
>>> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
>>>             MULT= 1          ISPLIT=-2
>>> Ir1        NPT=  781  R0=.000005000 RMT= 2.05        Z:  77.00000
>>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>>                        0.0000000 1.0000000 0.0000000
>>>                        0.0000000 0.0000000 1.0000000
>>> ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
>>>             MULT= 1          ISPLIT=-2
>>> Ir2        NPT=  781  R0=.000005000 RMT= 2.05        Z:  77.00000
>>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>>                        0.0000000 1.0000000 0.0000000
>>>                        0.0000000 0.0000000 1.0000000
>>> ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.42560000
>>>             MULT= 4          ISPLIT= 8
>>>         -3: X=0.00000000 Y=0.50000000 Z=0.57440000
>>>         -3: X=0.50000000 Y=0.00000000 Z=0.42560000
>>>         -3: X=0.50000000 Y=0.00000000 Z=0.57440000
>>> Sr         NPT=  781  R0=.000010000 RMT= 2.32        Z:  38.00000
>>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>>                        0.0000000 1.0000000 0.0000000
>>>                        0.0000000 0.0000000 1.0000000
>>> ATOM  -4: X=0.50000000 Y=0.50000000 Z=0.42020000
>>>             MULT= 2          ISPLIT=-2
>>>         -4: X=0.50000000 Y=0.50000000 Z=0.57980000
>>> O          NPT=  781  R0=.000100000 RMT= 1.68        Z:   8.00000
>>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>>                        0.0000000 1.0000000 0.0000000
>>>                        0.0000000 0.0000000 1.0000000
>>> ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.42020000
>>>             MULT= 2          ISPLIT=-2
>>>         -5: X=0.00000000 Y=0.00000000 Z=0.57980000
>>> O          NPT=  781  R0=.000100000 RMT= 1.68        Z:   8.00000
>>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>>                        0.0000000 1.0000000 0.0000000
>>>                        0.0000000 0.0000000 1.0000000
>>> ATOM  -6: X=0.30040000 Y=0.80040000 Z=0.50000000
>>>             MULT= 4          ISPLIT= 8
>>>         -6: X=0.69960000 Y=0.19960000 Z=0.50000000
>>>         -6: X=0.19960000 Y=0.30040000 Z=0.50000000
>>>         -6: X=0.80040000 Y=0.69960000 Z=0.50000000
>>> O          NPT=  781  R0=.000100000 RMT= 1.68        Z:   8.00000
>>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>>                        0.0000000 1.0000000 0.0000000
>>>                        0.0000000 0.0000000 1.0000000
>>>      8      NUMBER OF SYMMETRY OPERATIONS
>>> -1 0 0 0.00000000
>>>    0-1 0 0.00000000
>>>    0 0-1 0.00000000
>>>          1
>>> -1 0 0 0.00000000
>>>    0-1 0 0.00000000
>>>    0 0 1 0.00000000
>>>          2
>>>    0 1 0 0.00000000
>>> -1 0 0 0.00000000
>>>    0 0-1 0.00000000
>>>          3
>>>    0 1 0 0.00000000
>>> -1 0 0 0.00000000
>>>    0 0 1 0.00000000
>>>          4
>>>    0-1 0 0.00000000
>>>    1 0 0 0.00000000
>>>    0 0-1 0.00000000
>>>          5
>>>    0-1 0 0.00000000
>>>    1 0 0 0.00000000
>>>    0 0 1 0.00000000
>>>          6
>>>    1 0 0 0.00000000
>>>    0 1 0 0.00000000
>>>    0 0-1 0.00000000
>>>          7
>>>    1 0 0 0.00000000
>>>    0 1 0 0.00000000
>>>    0 0 1 0.00000000
>>>          8
>>> ===============================
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>> --
>> -----------------------------------------
>> 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
>> -----------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
-----------------------------------------
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
-----------------------------------------


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