[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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