[Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
Xu Wenhu
xuwh02 at gmail.com
Tue Jun 16 22:52:47 CEST 2015
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
>> ===============================
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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
> -----------------------------------------
>
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