[Wien] convergence problem
fatima DFT
fatimadft5 at gmail.com
Fri May 26 17:13:41 CEST 2017
Thank you very much Sir,
I have done all provided exercise on TiC and NiO without any issue but
I have to do some tests for TiO2 (let me do it).
I know how to apply U. If the below mentioned structure file looks
okay to you then, is there any chance to converse it with applying U
with Pr and Mn?
I took the structure file from a repository and the original file is here:
I could run the scf (min -j ......................) with 3% reduced
rmt and then be taking care of rmt responsible for overlapping.
without any error. However, it converged after three long scf cycle.
P LATTICE,NONEQUIV.ATOMS 20 1 P1
MODE OF CALC=RELA unit=bohr
10.434618 11.167549 14.582970 90.000000 90.000000 90.000000
ATOM -1: X=0.01473800 Y=0.93168800 Z=0.75000000
MULT= 1 ISPLIT=15
Pr NPT= 781 R0=.000010000 RMT= 2.47 Z: 59.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.51473800 Y=0.56831200 Z=0.25000000
MULT= 1 ISPLIT=15
Pr NPT= 781 R0=.000010000 RMT= 2.47 Z: 59.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.48526200 Y=0.43168800 Z=0.75000000
MULT= 1 ISPLIT=15
Pr NPT= 781 R0=.000010000 RMT= 2.47 Z: 59.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.98526200 Y=0.06831200 Z=0.25000000
MULT= 1 ISPLIT=15
Pr NPT= 781 R0=.000010000 RMT= 2.47 Z: 59.00000
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=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=15
Mn NPT= 781 R0=.000050000 RMT= 1.97 Z: 25.00000
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=0.50000000 Z=0.50000000
MULT= 1 ISPLIT=15
Mn NPT= 781 R0=.000050000 RMT= 1.97 Z: 25.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT=15
Mn NPT= 781 R0=.000050000 RMT= 1.97 Z: 25.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=15
Mn NPT= 781 R0=.000050000 RMT= 1.97 Z: 25.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.71549100 Y=0.31337100 Z=0.45329100
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.21549100 Y=0.18662900 Z=0.54670900
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.78450900 Y=0.81337100 Z=0.04670900
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.28450900 Y=0.68662900 Z=0.95329100
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.28450900 Y=0.68662900 Z=0.54670900
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.78450900 Y=0.81337100 Z=0.45329100
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.21549100 Y=0.18662900 Z=0.95329100
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.71549100 Y=0.31337100 Z=0.04670900
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.09244200 Y=0.47566800 Z=0.25000000
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.59244200 Y=0.02433200 Z=0.75000000
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.40755800 Y=0.97566800 Z=0.25000000
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.90755800 Y=0.52433200 Z=0.75000000
MULT= 1 ISPLIT=15
O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
On Fri, May 26, 2017 at 8:15 PM, Laurence Marks
<L-marks at northwestern.edu> wrote:
> It appears that your calculation is not even close to converged in the
> initial cycles, :DIS should be 1-5E-4. I am also fairly certain that
> your structure is quite wrong, and should be higher symmetry.
>
> Have you gone carefully through the examples, for instance converging
> TiO2, TiC as well as more complex cases such as NiO? Without a good
> basic understanding you won't know how to converge a 4f rare earth,
> which is not so simple and requires -eece or +U.
>
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