[Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Jun 16 07:32:22 CEST 2015
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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