[Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
Xu Wenhu
xuwh02 at gmail.com
Tue Jun 16 21:47:24 CEST 2015
Hello Gavin,
I checked the 'case.outputdmup' file, it is indeed the error you
mentioned (a very small so-det value).
Best regards,
Wenhu
On Tue, Jun 16, 2015 at 4:39 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 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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