[Wien] SCF with Force convergence
Nandan Tandon
nandan at physics.unipune.ernet.in
Thu May 12 05:33:04 CEST 2005
Dear Stefaan,
I am attaching the struct file and the in1c file. I was trying to get
force convergence for the system::
runsp_lapw -i 50 -it -fc 10 -cc 0.01
The scf cycle stops after the charge convergence criterion is met with the
message "FORCES NOT CONVERGED" in the case.dayfile. I have done single
k-point calculation (by allowing a shift).
Nandan.
On Mon, 9 May 2005, Stefaan Cottenier wrote:
> in1new is probably a bit more accurate, but for many 'normal' materials there
> will be no qualitative differences between the defaults and the energies by
> in1new. At first sight, I don't see anything problematic in your case.in1.
>
> Conclusion: your original problem (forces do not converge) is not related to
> in1new. Try the other possibilities (kmesh, basis set) or provide more
> details about how exactly your force problem shows up.
>
> Stefaan
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
******************************************************************************
Nandan Tandon
Research Student
Department of Physics,
University of Pune
Pune-411007 Tel.(O)+91-20-25692678 ext 426
MAHARASHTRA, INDIA. Fax.(O)+91-20-25691684
******************************************************************************
-------------- next part --------------
GaN
H 32
RELA
12.056710 12.056710 19.625708 90.000000 90.000000120.000000
ATOM -1: X=0.16666666 Y=0.33333334 Z=0.37500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.16666666 Z=0.12500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.66666666 Y=0.33333334 Z=0.37500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.83333333 Y=0.16666666 Z=0.12500000
MULT= 1 ISPLIT= 8
Mn1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 25.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.16666666 Y=0.83333334 Z=0.37500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.33333333 Y=0.66666666 Z=0.12500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.66666666 Y=0.83333334 Z=0.37500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.83333333 Y=0.66666666 Z=0.12500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.16666666 Y=0.33333334 Z=0.87500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.33333333 Y=0.16666666 Z=0.62500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.66666666 Y=0.33333334 Z=0.87500000
MULT= 1 ISPLIT= 8
Cr1 NPT= 781 R0=0.00005000 RMT= 2.0000 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 -12: X=0.83333333 Y=0.16666666 Z=0.62500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.16666666 Y=0.83333334 Z=0.87500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.33333333 Y=0.66666666 Z=0.62500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.66666666 Y=0.83333334 Z=0.87500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.83333333 Y=0.66666666 Z=0.62500000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.16666666 Y=0.33333334 Z=0.06250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.33333333 Y=0.16666666 Z=0.31250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.66666666 Y=0.33333334 Z=0.06250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.83333333 Y=0.16666666 Z=0.31250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.16666666 Y=0.83333334 Z=0.06250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.33333333 Y=0.66666666 Z=0.31250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -23: X=0.66666666 Y=0.83333334 Z=0.06250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.83333333 Y=0.66666666 Z=0.31250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -25: X=0.16666666 Y=0.33333334 Z=0.56250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -26: X=0.33333333 Y=0.16666666 Z=0.81250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -27: X=0.66666666 Y=0.33333334 Z=0.56250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -28: X=0.83333333 Y=0.16666666 Z=0.81250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -29: X=0.16666666 Y=0.83333334 Z=0.56250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -30: X=0.33333333 Y=0.66666666 Z=0.81250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -31: X=0.66666666 Y=0.83333334 Z=0.56250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -32: X=0.83333333 Y=0.66666666 Z=0.81250000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
-------------- next part --------------
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 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 -6.12 0.005 STOP 1
1 0.30 0.000 CONT 1
1 -3.79 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)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 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 -5.16 0.005 STOP 1
1 0.30 0.000 CONT 1
1 -3.04 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)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -6.87 0.005 STOP 1
2 -1.09 0.010 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 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 -0.05 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -8.5 2.5 emin/emax window
More information about the Wien
mailing list