[Wien] LDA+U

[Khuong P. Ong]

Dear Wien2k users,

There is a problem that made me confuse a lot. I need your help.

  I performed the LDA+U calculation for NiO as an example. The structure 
file is as follow:

NiO
F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
MODE OF CALC=RELA unit=bohr
   7.927000  7.927000  7.927000 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT= 2
Ni          NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 28.0
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=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT= 2
O         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                                   0.0000000 1.0000000 0.0000000
                                   0.0000000 0.0000000 1.0000000

NiO.indm

-9
1
1 1 2
0 0

NiO.inorb
1 2 0
PRATT 0.5
1 1 2
1
0.52  0.00

By this set up, everything ran well. But I'm not sure that it is right or 
wrong.

But if I set up Ni as atom 2 and O as atom 1:

Title
F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
MODE OF CALC=RELA unit=bohr
   7.927000  7.927000  7.927000 90.000000 90.000000 90.000000
ATOM   1: X=0.50000000 Y=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT= 2
O          NPT=  781  R0=0.00010000 RMT=    1.6500   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM   2: X=0.00000000 Y=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT= 2
Ni         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 28.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000


NiO.indm

-9
1
2 1 2
0 0

NiO.inorb
1 1 0
PRATT 0.5
2 1 2
1
0.52  0.00

I met the error


    cycle 1      (Tue Aug 30 17:16:33 SGT 2005)  (60/40 to go)

 >   lapw0 -p    (17:16:33) starting parallel lapw0 at Tue Aug 30 17:16:33 
SGT 2005
--------
running lapw0 in single mode
2.369u 0.117s 0:02.48 99.5%     0+0k 0+0io 0pf+0w
 >   orb -up -p  (17:16:35) 0.003u 0.002s 0:00.00 0.0%   0+0k 0+0io 0pf+0w

 >   stop error

  I really do not understand why it crashed in this case. Did I set up the 
input files wrongly?

  Looking at the user guide page 80 and the lecture note by Novak the LDA+U 
calculation was set up for two different Ni atoms with different index 1 
and 2. The question is: should we need two different Ni atoms for LDA+U?

  Many thanks for help.

Regards,
Khuong
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