[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
> 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
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