date:20170526

[Wien] convergence problem

2017-05-26 Thread fatima DFT

Dear Sir,

I am trying to run SCF with (min -j "runsp_lapw -ec 0.0001 -cc 0.001 -fc 5
-p -i 100" but I am not able to achieve the convergence.
The structure attached in below link is 25%Zr substituted PrMnO3 at Mn site.

The structure file is here: PrMnZrO3.struct

rmt is reduced by 3% and then further reduced 0.2 for Mn and O.

I tried with 5% and 7% rmt also but SCF did not converge.

The current SCF is still going on with four SCF steps with 160, 43, 28, and
59 SCF cycles (with PORT).

I read the optimization notes from UG (5.3.2) and what I understand is I
should run the SCF with NEW1 instead of PORT.

In another job the SCF is going on with the same structure attached above.

The parameters I am using are RKmax 6.5/6.0( for PORT/NEW1), k-points: 200
(6x6x4)

The information from the NEW1 approach is below:

1 :ENE

:ENE  : ** TOTAL ENERGY IN Ry =   -89856.52387601
:ENE  : ** TOTAL ENERGY IN Ry =   -89856.46436612
:ENE  : ** TOTAL ENERGY IN Ry =   -89856.39739099
:ENE  : ** TOTAL ENERGY IN Ry =   -89856.32534588
:ENE  : ** TOTAL ENERGY IN Ry =   -89856.26005026
:ENE  : ** TOTAL ENERGY IN Ry =   -89856.22290833
:ENE  : ** TOTAL ENERGY IN Ry =   -89856.19985624
:ENE  : ** TOTAL ENERGY IN Ry =   -89856.23662538
:ENE  : ** TOTAL ENERGY IN Ry =   -89856.42773647
:ENE  : ** TOTAL ENERGY IN Ry =   -89856.63463959
:ENE  : ** TOTAL ENERGY IN Ry =   -89856.84342128

 The original PrMnO3 was also converged after a couple of SCF cycles.


2. :DIS
:DIS  :  CHARGE DISTANCE   (  1.226590 for atom   12 spin 2)
2.396791
:DIS  :  CHARGE DISTANCE   (  1.199150 for atom   12 spin 2)
2.364665
:DIS  :  CHARGE DISTANCE   (  1.164880 for atom   12 spin 2)
2.336495
:DIS  :  CHARGE DISTANCE   (  1.565858 for atom2 spin 1)
2.701422
:DIS  :  CHARGE DISTANCE   (  1.707976 for atom1 spin 1)
2.755906
:DIS  :  CHARGE DISTANCE   (  0.951239 for atom   12 spin 2)
2.051986
:DIS  :  CHARGE DISTANCE   (  0.801262 for atom   12 spin 2)
1.878723
:DIS  :  CHARGE DISTANCE   (  0.637803 for atom   12 spin 2)
1.787444
:DIS  :  CHARGE DISTANCE   (  0.586102 for atom9 spin 1)
1.577510
:DIS  :  CHARGE DISTANCE   (  0.637897 for atom2 spin 1)
1.331518
:DIS  :  CHARGE DISTANCE   (  1.340004 for atom1 spin 1)
1.346717

3. FOR

:FOR001:   1.ATOM 46.030-26.363 13.070
35.397 partial forces
:FOR002:   2.ATOM 63.814-17.463-50.962
 -34.208 partial forces
:FOR007:   7.ATOM 88.007-24.063-32.369
78.221 partial forces
:FOR008:   8.ATOM736.376   -532.792507.196
 -33.674 partial forces
:FOR009:   9.ATOM318.835162.848   -244.975
-122.980 partial forces
:FOR010:  10.ATOM314.692159.930241.997
 122.030 partial forces
:FOR011:  11.ATOM198.552-82.775180.448
-3.084 partial forces
:FOR012:  12.ATOM433.578 26.726   -149.214
 406.215 partial forces
:FOR001:   1.ATOM 46.107-25.185 10.441
37.183 partial forces
:FOR002:   2.ATOM 61.531-16.707-47.178
 -35.793 partial forces
:FOR007:   7.ATOM 86.878-22.922-32.463
77.256 partial forces
:FOR008:   8.ATOM727.878   -526.497501.522
 -32.916 partial forces
:FOR009:   9.ATOM314.771160.367   -241.824
-121.999 partial forces
:FOR010:  10.ATOM311.847157.846240.223
 120.938 partial forces
:FOR011:  11.ATOM196.263-83.009177.811
-3.428 partial forces
:FOR012:  12.ATOM429.518 25.577   -146.829
 402.831 partial forces
:FOR001:   1.ATOM 46.399-23.499  7.045
39.383 partial forces
:FOR002:   2.ATOM 58.775-15.599-42.265
 -37.746 partial forces
:FOR007:   7.ATOM 85.476-21.609-32.741
75.942 partial forces
:FOR008:   8.ATOM717.113   -518.497494.364
 -31.872 partial forces
:FOR009:   9.ATOM309.714157.332   -237.941
-120.638 partial forces
:FOR010:  10.ATOM308.378155.333238.116
 119.455 partial forces
:FOR011:  11.ATOM193.440-83.347174.521
-3.842 partial forces
:FOR012:  12.ATOM424.228 24.015   -143.893
 398.356 partial forces
:FOR001:   1.ATOM 44.636-20.194  1.114
39.792 partial forces
:FOR002:   2.ATOM 53.186-13.833-35.100
 -37.488 partial forces
:FOR007:   7.ATOM 82.805-24.710-28.903
73.557 partial forces
:FOR008:   8.ATOM695.772   -499.326483.692
 -28.537 partial forces
:FOR009:   9.ATOM300.456149.080   -234.134
-115.022 partial f

Re: [Wien] convergence problem

2017-05-26 Thread Laurence Marks

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.

On Fri, May 26, 2017 at 8:37 AM, fatima DFT  wrote:
> Dear Sir,
>
> I am trying to run SCF with (min -j "runsp_lapw -ec 0.0001 -cc 0.001 -fc 5
> -p -i 100" but I am not able to achieve the convergence.
> The structure attached in below link is 25%Zr substituted PrMnO3 at Mn site.
>
> The structure file is here: PrMnZrO3.struct
> rmt is reduced by 3% and then further reduced 0.2 for Mn and O.
>
> I tried with 5% and 7% rmt also but SCF did not converge.
>
> The current SCF is still going on with four SCF steps with 160, 43, 28, and
> 59 SCF cycles (with PORT).
>
> I read the optimization notes from UG (5.3.2) and what I understand is I
> should run the SCF with NEW1 instead of PORT.
>
> In another job the SCF is going on with the same structure attached above.
>
> The parameters I am using are RKmax 6.5/6.0( for PORT/NEW1), k-points: 200
> (6x6x4)
>
> The information from the NEW1 approach is below:
>
> 1 :ENE
>
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.52387601
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.46436612
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.39739099
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.32534588
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.26005026
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.22290833
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.19985624
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.23662538
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.42773647
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.63463959
> :ENE  : ** TOTAL ENERGY IN Ry =   -89856.84342128
>
>  The original PrMnO3 was also converged after a couple of SCF cycles.
>
>
> 2. :DIS
> :DIS  :  CHARGE DISTANCE   (  1.226590 for atom   12 spin 2)
> 2.396791
> :DIS  :  CHARGE DISTANCE   (  1.199150 for atom   12 spin 2)
> 2.364665
> :DIS  :  CHARGE DISTANCE   (  1.164880 for atom   12 spin 2)
> 2.336495
> :DIS  :  CHARGE DISTANCE   (  1.565858 for atom2 spin 1)
> 2.701422
> :DIS  :  CHARGE DISTANCE   (  1.707976 for atom1 spin 1)
> 2.755906
> :DIS  :  CHARGE DISTANCE   (  0.951239 for atom   12 spin 2)
> 2.051986
> :DIS  :  CHARGE DISTANCE   (  0.801262 for atom   12 spin 2)
> 1.878723
> :DIS  :  CHARGE DISTANCE   (  0.637803 for atom   12 spin 2)
> 1.787444
> :DIS  :  CHARGE DISTANCE   (  0.586102 for atom9 spin 1)
> 1.577510
> :DIS  :  CHARGE DISTANCE   (  0.637897 for atom2 spin 1)
> 1.331518
> :DIS  :  CHARGE DISTANCE   (  1.340004 for atom1 spin 1)
> 1.346717
>
> 3. FOR
>
> :FOR001:   1.ATOM 46.030-26.363 13.070
> 35.397 partial forces
> :FOR002:   2.ATOM 63.814-17.463-50.962
> -34.208 partial forces
> :FOR007:   7.ATOM 88.007-24.063-32.369
> 78.221 partial forces
> :FOR008:   8.ATOM736.376   -532.792507.196
> -33.674 partial forces
> :FOR009:   9.ATOM318.835162.848   -244.975
> -122.980 partial forces
> :FOR010:  10.ATOM314.692159.930241.997
> 122.030 partial forces
> :FOR011:  11.ATOM198.552-82.775180.448
> -3.084 partial forces
> :FOR012:  12.ATOM433.578 26.726   -149.214
> 406.215 partial forces
> :FOR001:   1.ATOM 46.107-25.185 10.441
> 37.183 partial forces
> :FOR002:   2.ATOM 61.531-16.707-47.178
> -35.793 partial forces
> :FOR007:   7.ATOM 86.878-22.922-32.463
> 77.256 partial forces
> :FOR008:   8.ATOM727.878   -526.497501.522
> -32.916 partial forces
> :FOR009:   9.ATOM314.771160.367   -241.824
> -121.999 partial forces
> :FOR010:  10.ATOM311.847157.846240.223
> 120.938 partial forces
> :FOR011:  11.ATOM196.263-83.009177.811
> -3.428 partial forces
> :FOR012:  12.ATOM429.518 25.577   -146.829
> 402.831 partial forces
> :FOR001:   1.ATOM 46.399-23.499  7.045
> 39.383 partial forces
> :FOR002:   2.ATOM 58.775-15.599-42.265
> -37.746 partial forces
> :FOR007:   7.ATOM 85.476-21.609-32.741
> 75.942 partial forces
> :FOR008:   8.ATOM717.113   -518.497494.364
> -31.872 partial forces
> :FOR009:   9.ATOM309.714157.332   -237.941
> -120.638 partial forces
> :FOR010:  10.ATOM308.378155.333238.116
>

Re: [Wien] convergence problem

2017-05-26 Thread fatima DFT

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  201 P1
MODE OF CALC=RELA unit=bohr
 10.434618 11.167549 14.582970 90.00 90.00 90.00
ATOM  -1: X=0.01473800 Y=0.93168800 Z=0.7500
  MULT= 1  ISPLIT=15
Pr NPT=  781  R0=.1 RMT= 2.47Z:  59.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.51473800 Y=0.56831200 Z=0.2500
  MULT= 1  ISPLIT=15
Pr NPT=  781  R0=.1 RMT= 2.47Z:  59.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.48526200 Y=0.43168800 Z=0.7500
  MULT= 1  ISPLIT=15
Pr NPT=  781  R0=.1 RMT= 2.47Z:  59.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.98526200 Y=0.06831200 Z=0.2500
  MULT= 1  ISPLIT=15
Pr NPT=  781  R0=.1 RMT= 2.47Z:  59.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.5000 Y=0. Z=0.5000
  MULT= 1  ISPLIT=15
Mn NPT=  781  R0=.5 RMT= 1.97Z:  25.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -6: X=0. Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT=15
Mn NPT=  781  R0=.5 RMT= 1.97Z:  25.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -7: X=0. Y=0.5000 Z=0.
  MULT= 1  ISPLIT=15
Mn NPT=  781  R0=.5 RMT= 1.97Z:  25.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -8: X=0.5000 Y=0. Z=0.
  MULT= 1  ISPLIT=15
Mn NPT=  781  R0=.5 RMT= 1.97Z:  25.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -9: X=0.71549100 Y=0.31337100 Z=0.45329100
  MULT= 1  ISPLIT=15
O  NPT=  781  R0=.00010 RMT= 1.70Z:   8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -10: X=0.21549100 Y=0.18662900 Z=0.54670900
  MULT= 1  ISPLIT=15
O  NPT=  781  R0=.00010 RMT= 1.70Z:   8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -11: X=0.78450900 Y=0.81337100 Z=0.04670900
  MULT= 1  ISPLIT=15
O  NPT=  781  R0=.00010 RMT= 1.70Z:   8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -12: X=0.28450900 Y=0.68662900 Z=0.95329100
  MULT= 1  ISPLIT=15
O  NPT=  781  R0=.00010 RMT= 1.70Z:   8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -13: X=0.28450900 Y=0.68662900 Z=0.54670900
  MULT= 1  ISPLIT=15
O  NPT=  781  R0=.00010 RMT= 1.70Z:   8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -14: X=0.78450900 Y=0.81337100 Z=0.45329100
  MULT= 1  ISPLIT=15
O  NPT=  781  R0=.00010 RMT= 1.70Z:   8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -15: X=0.21549100

Re: [Wien] convergence problem

2017-05-26 Thread Laurence Marks

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  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  201 P1
> MODE OF CALC=RELA unit=bohr
>  10.434618 11.167549 14.582970 90.00 90.00 90.00
> ATOM  -1: X=0.01473800 Y=0.93168800 Z=0.7500
>   MULT= 1  ISPLIT=15
> Pr NPT=  781  R0=.1 RMT= 2.47Z:  59.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0.51473800 Y=0.56831200 Z=0.2500
>   MULT= 1  ISPLIT=15
> Pr NPT=  781  R0=.1 RMT= 2.47Z:  59.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0.48526200 Y=0.43168800 Z=0.7500
>   MULT= 1  ISPLIT=15
> Pr NPT=  781  R0=.1 RMT= 2.47Z:  59.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -4: X=0.98526200 Y=0.06831200 Z=0.2500
>   MULT= 1  ISPLIT=15
> Pr NPT=  781  R0=.1 RMT= 2.47Z:  59.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -5: X=0.5000 Y=0. Z=0.5000
>   MULT= 1  ISPLIT=15
> Mn NPT=  781  R0=.5 RMT= 1.97Z:  25.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -6: X=0. Y=0.5000 Z=0.5000
>   MULT= 1  ISPLIT=15
> Mn NPT=  781  R0=.5 RMT= 1.97Z:  25.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -7: X=0. Y=0.5000 Z=0.
>   MULT= 1  ISPLIT=15
> Mn NPT=  781  R0=.5 RMT= 1.97Z:  25.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -8: X=0.5000 Y=0. Z=0.
>   MULT= 1  ISPLIT=15
> Mn NPT=  781  R0=.5 RMT= 1.97Z:  25.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -9: X=0.71549100 Y=0.31337100 Z=0.45329100
>   MULT= 1  ISPLIT=15
> O  NPT=  781  R0=.00010 RMT= 1.70Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM -10: X=0.21549100 Y=0.18662900 Z=0.54670900
>   MULT= 1  ISPLIT=15
> O  NPT=  781  R0=.00010 RMT= 1.70Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM -11: X=0.78450900 Y=0.81337100 Z=0.04670900
>   MULT= 1  ISPLIT=15
> O  NPT=  781  R0=.00010 RMT= 1.70Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM -12: X=0.28450900 Y=0.68662900 Z=0.95329100
>   MULT= 1  ISPLIT=15
> O  NPT=  781  R0=.00010 RMT= 1.70Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>

Re: [Wien] Optical properties of half-metals

2017-05-26 Thread Rashid Ahmad

Dear Peter and Karel,Thank you so much for explanations. I have actually now 
done it for half-Heusler alloy RuMnP. I am attaching my plots for reference.
Best Regards 
 Rashid

RuMnPOpticalProperties-eps-converted-to.pdf
Description: Adobe PDF document


RuMnAsOptimizatnN-eps-converted-to.pdf
Description: Adobe PDF document
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Re: [Wien] Energy ordering of the Ni-3d

2017-05-26 Thread Alex

Thanks Gavin and Gerhard,

I am interested in the D3d one when one look at the FCC crystal along the
[111] axes.
Actually, the central Ni atom in the (0,0,0) is a 12 coordinates atom, all
the 12 atoms around have identical distance to the central one, what I am
looking for is that how the "3d" orbital of the central atom is split up
due to the crystal filed effect of the other 12 Ni atoms around?

Thanks,
Alex


On Fri, May 26, 2017 at 7:59 AM, Fecher, Gerhard 
wrote:

> The point group of fcc Ni in the magnetized case (along the easy axis
> [111]) is D3d(C3i)
> (Shubnikov group 166.101), read for example A. P. Cracknell "Magnetism in
> Crystalline Materials",  Pergamon Press, 1975
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin
> Abo [gs...@crimson.ua.edu]
> Gesendet: Freitag, 26. Mai 2017 04:35
> An: wien@zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] Energy ordering of the Ni-3d
>
> > Would you please let me know what the energy ordering of the Ni-3d sub
> > orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal
> > structure?
>
> Sorry, for this, I don't know what your looking for.  Someone else might
> know.
>
> The octahedral (Oh) splitting diagram?
>
> https://en.wikipedia.org/wiki/Crystal_field_theory
> https://chem.libretexts.org/Core/Inorganic_Chemistry/
> Crystal_Field_Theory/Crystal_Field_Theory
> (Figure 4)
>
> > If am I am not wrong the point group symmetry of the Ni in the FCC
> > structure is D3d.
>
> FCC Ni has Oh point group and HCP Ni has D3d point group?
> http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08742
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Re: [Wien] convergence problem

2017-05-26 Thread fatima DFT

Thank you Sir,
Your answer helped me to identify the source of error. The structure file
is not good. Now I have new structure file and the optimization is going on
as expected.

The new structure is taken from this paper: Alonso et al.

Table 2 column 2.

But the authors (also most of the authors) have reported this structure as
Pbnm and when I initialized the structure it shows a warning and automatic
stabilize in Pnma SG.

Is this normal?

On Fri, May 26, 2017 at 8:51 PM, Laurence Marks 
wrote:

> Most structures (almost all) have higher symmetry. You probably used a
> not so good location for the structure.
>

Yes, it was the problem in structure. Now I have new structure file and
optimization is going on as expected.

>
> 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.
>
> Sure, Sir! I should test many test cases first.
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Re: [Wien] convergence problem

2017-05-26 Thread Laurence Marks

See http://www.globalsino.com/EM/page3013.html -- they are equivalent,
except Wien prefers ones to simplify the symmetry.

On May 26, 2017 17:04, "fatima DFT"  wrote:

> Thank you Sir,
> Your answer helped me to identify the source of error. The structure file
> is not good. Now I have new structure file and the optimization is going on
> as expected.
>
> The new structure is taken from this paper: Alonso et al.
> 
> Table 2 column 2.
>
> But the authors (also most of the authors) have reported this structure as
> Pbnm and when I initialized the structure it shows a warning and automatic
> stabilize in Pnma SG.
>
> Is this normal?
>
>
>
>
> On Fri, May 26, 2017 at 8:51 PM, Laurence Marks 
> wrote:
>
>> Most structures (almost all) have higher symmetry. You probably used a
>> not so good location for the structure.
>>
>
> Yes, it was the problem in structure. Now I have new structure file and
> optimization is going on as expected.
>
>
>>
>> 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.
>>
>> Sure, Sir! I should test many test cases first.
>
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