[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
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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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