[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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