[Wien] a question about MINI with LDA+U of AFM LaCrO3

Caihao Hong hongch at mail.ihep.ac.cn
Tue Nov 29 17:40:22 CET 2005


Hello ,wien
        I run LDA+U cal of  AFM LaCrO3,  initialize is OK.
But run MINI at the 8th circle , the lapw is crashed. 
 STDOUT:
 
  End of diagnostics


        !
BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)

Current I/O Buffer:

Records Written: 0
Records Read   : 1
         Access: Sequential
           Form: Formatted
   Connected To: mini.inM
           Unit: 5
      Statement: Formatted READ

        At Line: 174
   In Procedure: haupt

Input/Output Error 141: Invalid real


FORTRAN STOP  MIXER END
FORTRAN STOP  CORE  END
FORTRAN STOP  CORE  END
FORTRAN STOP  SUMPARA END
FORTRAN STOP  SUMPARA END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
FORTRAN STOP  SUMPARA END
FORTRAN STOP  SUMPARA END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
FORTRAN STOP  SUMPARA END
FORTRAN STOP  SUMPARA END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
LAPW2 - FERMI; weighs written
FORTRAN STOP  SUMPARA END
FORTRAN STOP  SUMPARA END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
LAPW2 - FERMI; weighs written
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  ORB   END
FORTRAN STOP  ORB   END
FORTRAN STOP  LAPW0 END
in cycle 8    ETEST: .0000100000000000   CTEST: .0000564

LaCrO3-AFM.struct_ii                                                      
P   LATTICE,NONEQUIV.ATOMS: 122_P-1                         
MODE OF CALC=RELA unit=bohr
 10.351168 10.421088 14.659934 90.000000 90.000000 90.000000
ATOM  -1: X=0.96669374 Y=0.49191952 Z=0.24999992
          MULT= 2          ISPLIT= 8
ATOM  -1:X= 0.03330626 Y=0.50808048 Z=0.75000008
La1        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 57.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.46669626 Y=0.00807830 Z=0.25000000
          MULT= 2          ISPLIT= 8
ATOM  -2:X= 0.53330374 Y=0.99192170 Z=0.75000000
La2        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 57.0
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=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cr1        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 24.0
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=0.50000000
          MULT= 1          ISPLIT= 8
Cr2        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 24.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cr3        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 24.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cr4        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 24.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.51177267 Y=0.56798555 Z=0.25000000
          MULT= 2          ISPLIT= 8
ATOM  -7:X= 0.48822733 Y=0.43201445 Z=0.75000000
O 1        NPT=  781  R0=0.00010000 RMT=    1.8000   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  -8: X=0.01177077 Y=0.93201530 Z=0.24999931
          MULT= 2          ISPLIT= 8
ATOM  -8:X= 0.98822923 Y=0.06798470 Z=0.75000069
O 2        NPT=  781  R0=0.00010000 RMT=    1.8000   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  -9: X=0.71475383 Y=0.21509500 Z=0.03918421
          MULT= 2          ISPLIT= 8
ATOM  -9:X= 0.28524617 Y=0.78490500 Z=0.96081579
O 3        NPT=  781  R0=0.00010000 RMT=    1.8000   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 -10: X=0.21475485 Y=0.28490272 Z=0.03918490
          MULT= 2          ISPLIT= 8
ATOM -10:X= 0.78524515 Y=0.71509728 Z=0.96081510
O 4        NPT=  781  R0=0.00010000 RMT=    1.8000   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 -11: X=0.78524570 Y=0.71509663 Z=0.53918529
          MULT= 2          ISPLIT= 8
ATOM -11:X= 0.21475430 Y=0.28490337 Z=0.46081471
O 5        NPT=  781  R0=0.00010000 RMT=    1.8000   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 -12: X=0.28524628 Y=0.78490512 Z=0.53918382
          MULT= 2          ISPLIT= 8
ATOM -12:X= 0.71475372 Y=0.21509488 Z=0.46081618
O 6        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   2      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       2



LaCrO3-AFM.inst 
La 1       
Xe 2 5
5, 2,0.5  N
5, 2,0.5  N
6,-1,1.0  N
6,-1,1.0  N
La 2       
Xe 2 5
5, 2,0.5  N
5, 2,0.5  N
6,-1,1.0  N
6,-1,1.0  N
Cr 1       
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,1.0  N
4,-1,0.0  N
4,-1,1.0  N
Cr 2       
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,1.0  N
4,-1,0.0  N
4,-1,1.0  N
Cr 3       
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,1.0  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.0  N
Cr 4       
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,1.0  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.0  N
O 1       
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O 2       
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O 3       
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O 4       
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O 5       
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O 6       
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
****     End of Input
****     End of Input
LaCrO3-AFM.inorb 
  1  4  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  3 1 2                          iatom nlorb, lorb
  4 1 2                          iatom nlorb, lorb
  5 1 2                          iatom nlorb, lorb
  6 1 2                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.5  0.08                      U J (Ry)
   0.5  0.08                      U J
   0.5  0.08                      U J (Ry)
   0.5  0.08                      U J

LaCrO3-AFM.inM 
BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.10      FACTOR

LaCrO3-AFM.in1 

WFFIL        (WFPRI, SUPWF)
  6.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2    0.30      0.000 CONT 1
 2   -7.23      0.005 STOP 1
 0   -2.56      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1   -1.29      0.010 CONT 1
 1    0.30      0.000 CONT 1
  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2    0.30      0.000 CONT 1
 2   -7.23      0.005 STOP 1
 0   -2.56      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1   -1.29      0.010 CONT 1
 1    0.30      0.000 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -5.06      0.005 STOP 1
 1    0.30      0.000 CONT 1
 1   -2.96      0.005 STOP 1
 2    0.30      0.010 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -5.06      0.005 STOP 1
 1    0.30      0.000 CONT 1
 1   -2.96      0.005 STOP 1
 2    0.30      0.010 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -5.13      0.005 STOP 1
 1    0.30      0.000 CONT 1
 1   -3.03      0.005 STOP 1
 2    0.30      0.010 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -5.13      0.005 STOP 1
 1    0.30      0.000 CONT 1
 1   -3.03      0.005 STOP 1
 2    0.30      0.010 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.45      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.45      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.45      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.45      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.45      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.45      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.5      emin/emax window

     


  
                                 Sincerely!

       
------------------------------------------------------------------               
                      C.H Hong
                     
                      Beijing Synchrotron Radiation Facility

                      IHEP,CAS,100049   P.O.Box  918  2-7

                      Tel:+86+10+88236435 

                      mail: hongch at mail.ihep.ac.cn

                 2005-11-29

     


  
                                 Sincerely!

       




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