[Wien] Problem in LDA+U for compounds !!!
reza osaty
reza.osaty at gmail.com
Sat Nov 5 08:12:47 CET 2005
Dear wien2k users
I want to run LDA+U for Gd2Al .* *
**
In structure of Gd2Al we have three original atoms and we must use add
position for all of atoms because we have 12 atoms in unit cell , then
atomic index for 4 atoms is similar so, i think ,we front this error on
case.outputorbup :
*Conflict in atom orb. number: lorb 3 ne ll 0*
the structure file is similar to this :
*ATOM -1: X=0.17000000 Y=0.25000000 Z=0.07000000
MULT= 4 ISPLIT= 8
-1: X=0.33000000 Y=0.75000000 Z=0.57000000
-1: X=0.83000000 Y=0.75000000 Z=0.93000000
-1: X=0.67000000 Y=0.25000000 Z=0.43000000
& ...*
**
i exam two way of writting for case.inorb & case.indm :
one of them is :
* **1 8 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 3 iatom nlorb, lorb
1 1 3 iatom nlorb, lorb
1 1 3 iatom nlorb, lorb
1 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
1 nsic 0..AFM, 1..SIC, 2..HFM
0.22 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J*
**
and another is:
* **1 8 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
3 1 3 iatom nlorb, lorb
4 1 3 iatom nlorb, lorb
5 1 3 iatom nlorb, lorb
6 1 3 iatom nlorb, lorb
7 1 3 iatom nlorb, lorb
8 1 3 iatom nlorb, lorb
1 nsic 0..AFM, 1..SIC, 2..HFM
0.22 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J*
Note that i only used LDA+U for Gd and we have two kind of Gd in structure
so we must use LDA+U for 8 atoms .
if you need more information you can see attach .
Please help me!
Best Regard,
osaty
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-9. Emin cutoff energy
8 number of atoms for which density matrix is calculated
1 1 3 index of 1st atom, number of L's, L1
1 1 3 dtto for 2nd atom, repeat NATOM times
1 1 3 dtto for 3nd atom, repeat NATOM times
1 1 3 dtto for 4nd atom, repeat NATOM times
2 1 3 dtto for 5nd atom, repeat NATOM times
2 1 3 dtto for 6nd atom, repeat NATOM times
2 1 3 dtto for 7nd atom, repeat NATOM times
2 1 3 dtto for 8nd atom, repeat NATOM times
0 0 r-index, (l,s)index
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1 8 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 3 iatom nlorb, lorb
1 1 3 iatom nlorb, lorb
1 1 3 iatom nlorb, lorb
1 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
1 nsic 0..AFM, 1..SIC, 2..HFM
0.22 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
0.22 0.00 U J
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Calculation of orbital potential for spin block: up
Type of potential: LDA+U
Vorb applied to atom 1 orbit. numbers 3
Vorb applied to atom 1 orbit. numbers 3
Vorb applied to atom 1 orbit. numbers 3
Vorb applied to atom 1 orbit. numbers 3
Vorb applied to atom 2 orbit. numbers 3
Vorb applied to atom 2 orbit. numbers 3
Vorb applied to atom 2 orbit. numbers 3
Vorb applied to atom 2 orbit. numbers 3
Fully Localized Limit method
Atom 1 L= 3 U= 0.220 J= 0.000 Ry
Atom 1 L= 3 U= 0.220 J= 0.000 Ry
Atom 1 L= 3 U= 0.220 J= 0.000 Ry
Atom 1 L= 3 U= 0.220 J= 0.000 Ry
Atom 2 L= 3 U= 0.220 J= 0.000 Ry
Atom 2 L= 3 U= 0.220 J= 0.000 Ry
Atom 2 L= 3 U= 0.220 J= 0.000 Ry
Atom 2 L= 3 U= 0.220 J= 0.000 Ry
end of OP input
STRUCT file read
VSP read
Atom 1 L= 3 spin of potential; Lx, Ly, Lz= 0.000000 0.000000 0.000000
Conflict in atom orb. number: lorb 3 ne ll 0
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Gd2Al_lda_u
P LATTICE,NONEQUIV.ATOMS: 3 62 Pnma
MODE OF CALC=RELA unit=ang
12.479324 9.725026 18.003428 90.000000 90.000000 90.000000
ATOM -1: X=0.17000000 Y=0.25000000 Z=0.07000000
MULT= 4 ISPLIT= 8
-1: X=0.33000000 Y=0.75000000 Z=0.57000000
-1: X=0.83000000 Y=0.75000000 Z=0.93000000
-1: X=0.67000000 Y=0.25000000 Z=0.43000000
Gd1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 64.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.04000000 Y=0.25000000 Z=0.75000000
MULT= 4 ISPLIT= 8
-2: X=0.46000000 Y=0.75000000 Z=0.25000000
-2: X=0.96000000 Y=0.75000000 Z=0.25000000
-2: X=0.54000000 Y=0.25000000 Z=0.75000000
Gd2 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 64.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -3: X=0.73000000 Y=0.25000000 Z=0.11000000
MULT= 4 ISPLIT= 8
-3: X=0.77000000 Y=0.75000000 Z=0.61000000
-3: X=0.27000000 Y=0.75000000 Z=0.89000000
-3: X=0.23000000 Y=0.25000000 Z=0.39000000
Al1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
-1 0 0 0.5000000
0-1 0 0.0000000
0 0 1 0.5000000
2
-1 0 0 0.0000000
0 1 0 0.5000000
0 0-1 0.0000000
3
1 0 0 0.5000000
0-1 0 0.5000000
0 0-1 0.5000000
4
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
5
1 0 0 0.5000000
0 1 0 0.0000000
0 0-1 0.5000000
6
1 0 0 0.0000000
0-1 0 0.5000000
0 0 1 0.0000000
7
-1 0 0 0.5000000
0 1 0 0.5000000
0 0 1 0.5000000
8
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