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

Gavin Abo gsabo at crimson.ua.edu
Tue Jun 16 10:39:48 CEST 2015


Dear Prof. Blaha,

Having just "stop error" (and "Error in LAPW2DM") seems similar to 
before [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09655.html 
].

Perhaps, it would help in a future release to have an additional more 
distinct error message generated in the standard output by changing line 
98 in SRC_lapwdm/sym.f of WIEN2k 14.2 from

STOP

to maybe something like

STOP 'Error: check so-det value(s) in case.outputdmup'

Kind Regards,

Gavin

On 6/15/2015 11:32 PM, Peter Blaha 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
>> ===============================


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