[Wien] convergence problem
Laurence Marks
L-marks at northwestern.edu
Fri May 26 17:21:15 CEST 2017
Most structures (almost all) have higher symmetry. You probably used a
not so good location for the structure.
Pr is a rare-earth with a normal valence of +3, for which you need +U
or -eece otherwise the unoccupied 4f will turn it metallic. Not sure
if you need it for +U to get an insulator; for a proper result you
probably do.
I strongly suggest that you run many more simpler cases using MSR1a
before trying something as hard as this.
On Fri, May 26, 2017 at 10:13 AM, fatima DFT <fatimadft5 at gmail.com> wrote:
> 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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--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
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