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

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Nov 30 08:23:46 CET 2005


When using LDA+U the forces are NOT correct, thus you cannot use mini !!
(see "limitations" at www.wien2k.at)
(This was already pointed out correctly by L.Marks)

Your case.inM file looks like case.inm ! Note, that in Unix there is a 
difference between lower- and upper-case names and these two files are 
different. copy a proper case.inM file from $WIENROOT/SRC_templates

In your struct file Cr and O have the same sphere sizes! Don't do this!
The Cr-d states are severely underconverged compared to O-p states when 
using RKmax=6.
WIEN2k has now a "setrmt" utility during initialization and you really 
should use this!! 

(eventually upgrade your code! All registered WIEN2k users have the 
possiblility for a free upgrade and one should really use this oportunity 
from time to time!)

 > 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!
> 
>        
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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