[Wien] CuO calculation
ZF
zhaofangavin at sohu.com
Tue Feb 28 04:55:37 CET 2006
I have read PRL 95,086405 (2005),"Magnetic Ordering in CuO from First Principles:A Cuprate Antiferomagnet with Fully Three-Dimensional Exchange Interaction".
And I tried to use LSDA+U and LDA+U, but failed to get a right result (the result show CuO is metallic,and the average magnetic moment of Cu is very low(<0.1UB by GGA; <0.4UB by LSDA+U ). Does someone have got the right results about monoclinic CuO cell? Is there any problem in the input files?
The struct file and inorb file show below.
CuO.struct file:
CuO
P LATTICE,NONEQUIV.ATOMS: 161_P1
MODE OF CALC=RELA unit=ang
6.460201 11.992207 14.150804 95.412130 90.000000 90.000000
ATOM -1: X=0.66840000 Y=0.25000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 8.0
ATOM -2: X=0.33160000 Y=0.75000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 8.0
ATOM -3: X=0.16840000 Y=0.00000000 Z=0.75000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 8.0
ATOM -4: X=0.83160000 Y=0.50000000 Z=0.75000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 8.0
ATOM -5: X=0.33160000 Y=0.25000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 8.0
ATOM -6: X=0.66840000 Y=0.75000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 8.0
ATOM -7: X=0.83160000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 8.0
ATOM -8: X=0.16840000 Y=0.50000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 8.0
ATOM -9: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Cu1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 29.0
ATOM -10: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Cu2 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 29.0
ATOM -11: X=0.50000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Cu3 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 29.0
ATOM -12: X=0.50000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Cu4 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 29.0
ATOM -13: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Cu5 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 29.0
ATOM -14: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Cu6 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 29.0
ATOM -15: X=0.50000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Cu7 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 29.0
ATOM -16: X=0.50000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Cu8 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 29.0
1 NUMBER OF SYMMETRY OPERATIONS
CuO.inorb file:
1 8 0 nmod, natorb, ipr
PRATT 2.0 BROYD/PRATT, mixing
9 1 2 iatom nlorb, lorb
10 1 2 iatom nlorb, lorb
11 1 2 iatom nlorb, lorb
12 1 2 iatom nlorb, lorb
13 1 2 iatom nlorb, lorb
14 1 2 iatom nlorb, lorb
15 1 2 iatom nlorb, lorb
16 1 2 iatom nlorb, lorb
2 nsic 0..AFM, 1..SIC, 2..HFM
0.73 0.07 U J (Ry)
0.73 0.07 U J
0.73 0.07 U J
0.73 0.07 U J
0.73 0.07 U J
0.73 0.07 U J
0.73 0.07 U J
0.73 0.07 U J
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