[Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
Xu Wenhu
xuwh02 at gmail.com
Thu Jun 18 21:21:39 CEST 2015
Hi Peter,
The updated symmetso solved my problem with the SELECT error, and also
the lapwdm can run after the spin-orbit coupling calculation.
Thank you very much!
Regards,
Wenhu
On Wed, Jun 17, 2015 at 1:09 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> 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:
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>>>>
>>>
>>> --
>>> -----------------------------------------
>>> 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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>> SEARCH the MAILING-LIST at:
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>>
>
> --
> -----------------------------------------
> 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
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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