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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Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
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Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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