[Wien] a question about MINI with LDA+U of AFM LaCrO3
L. D. Marks
L-marks at northwestern.edu
Tue Nov 29 18:47:06 CET 2005
No ideas, but almost certainly some junk in mini.inM . Don't try and fix
this since LDA+U does not have correct forces. You'll either have to move
the positions by hand and minimize by yourself, or go to GGA and (after
appropriately rescaling the unit cell) minimize there, rescale the cell
for LDA+U and cross your fingers that the results are OK (they should be
close).
On Wed, 30 Nov 2005, Caihao Hong wrote:
> 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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>
Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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