[Wien] convergence problem

[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

[Wien] convergence problem

[Dr. K. C. Bhamu]

Dear Prof. Peter and Marks,

I am running the attached structure (Zr doped PrMnO3) with default
parameters "--red 3 -vxc 19 -ecut -6.403 shifted mesh of 200 k-points with
-sp"

SCF completer 131 cycles (too much) and in 132 it stopped with error:  **
LAPW1 crashed!
1.198u 21.458s 2:11:35.14 0.2%0+0k 0+2720io 0pf+0w
error: command   $lapw1para -up uplapw1.def   failed

>   stop error

Detailed analysis is here (for more information, how ENE, FOR and FER
conversing is sending in another email):

I tried to reduce mixing factor, TEMPS 0.004 but scf trend shows that it is
also not helpful.

Could you please guide me how to get converge this?



:RANK :  ACTIVE   8.98/12 =  74.80 %
:DIRM :  MEMORY 12/8  RESCALE  236.61 RED  0.56 PRED  0.37 NEXT  0.42 BETA
0.62
:DIRP :  |MSR1|= 2.157E-01 |PRATT|= 2.763E+00 ANGLE=  74.4 DEGREES
:DIRQ :  |MSR1|= 4.590E-01 |PRATT|= 3.681E+00 ANGLE=  68.4 DEGREES
:DIRT :  |MSR1|= 5.072E-01 |PRATT|= 4.602E+00 ANGLE=  70.4 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -147386.21009523
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
:DIS  :  CHARGE DISTANCE   (  0.364147 for atom3 spin 1)
0.078844
:PLANE:  INTERSTITIAL TOTAL  9.34144 RMS  1.177E+00 , 1.993E-01 %
:CHARG:  CLM CHARGE   /ATOM 47.65498 RMS  3.683E+00 , 4.052E-01 %
:RANK :  ACTIVE   9.19/12 =  76.61 %
:DIRM :  MEMORY 12/8  RESCALE  234.80 RED  0.79 PRED  0.42 NEXT  0.42 BETA
0.63
:DIRP :  |MSR1|= 5.192E-01 |PRATT|= 2.186E+00 ANGLE=  80.3 DEGREES
:DIRQ :  |MSR1|= 1.169E+00 |PRATT|= 2.897E+00 ANGLE=  76.1 DEGREES
:DIRT :  |MSR1|= 1.279E+00 |PRATT|= 3.629E+00 ANGLE=  77.5 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -147386.20914860
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
:DIS  :  CHARGE DISTANCE   (  0.154233 for atom3 spin 1)
0.039416
:PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  6.201E-01 , 1.050E-01 %
:CHARG:  CLM CHARGE   /ATOM 47.65532 RMS  1.790E+00 , 1.970E-01 %
:RANK :  ACTIVE   8.85/11 =  80.41 %
:DIRM :  MEMORY 11/8  RESCALE  234.63 RED  0.50 PRED  0.42 NEXT  0.41 BETA
0.81
:DIRP :  |MSR1|= 2.604E-01 |PRATT|= 1.151E+00 ANGLE=  74.5 DEGREES
:DIRQ :  |MSR1|= 5.870E-01 |PRATT|= 1.408E+00 ANGLE=  69.5 DEGREES
:DIRT :  |MSR1|= 6.422E-01 |PRATT|= 1.819E+00 ANGLE=  71.6 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -147386.20864545
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
:DIS  :  CHARGE DISTANCE   (  0.141896 for atom3 spin 1)
0.029867
:PLANE:  INTERSTITIAL TOTAL  9.34158 RMS  5.138E-01 , 8.698E-02 %
:CHARG:  CLM CHARGE   /ATOM 47.65567 RMS  1.764E+00 , 1.942E-01 %
:RANK :  ACTIVE   8.88/10 =  88.78 %
:DIRM :  MEMORY 10/8  RESCALE  208.68 RED  0.93 PRED  0.41 NEXT  0.44 BETA
0.91
:DIRP :  |MSR1|= 2.123E-01 |PRATT|= 8.478E-01 ANGLE=  72.7 DEGREES
:DIRQ :  |MSR1|= 4.893E-01 |PRATT|= 1.388E+00 ANGLE=  73.6 DEGREES
:DIRT :  |MSR1|= 5.334E-01 |PRATT|= 1.626E+00 ANGLE=  73.6 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -147386.20850722
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
:DIS  :  CHARGE DISTANCE   (  0.232378 for atom2 spin 1)
0.059046
:PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  7.835E-01 , 1.327E-01 %
:CHARG:  CLM CHARGE   /ATOM 47.65520 RMS  2.469E+00 , 2.717E-01 %
:RANK :  ACTIVE   8.62/10 =  86.20 %
:DIRM :  MEMORY 10/8  RESCALE  205.64 RED  1.43 PRED  0.44 NEXT  0.32
:DIRP :  |MSR1|= 1.965E-01 |PRATT|= 1.274E+00 ANGLE=  82.3 DEGREES
:DIRQ :  |MSR1|= 4.560E-01 |PRATT|= 1.943E+00 ANGLE=  79.2 DEGREES
:DIRT :  |MSR1|= 4.965E-01 |PRATT|= 2.323E+00 ANGLE=  80.0 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -147386.20938801

Regards
Bhamu


PMZO2_TEMP_02.struct
Description: Binary data
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[Wien] Convergence Problem

[Hülya Gürçay]

 Dear Prof. Dr. Blaha and WIEN2k users,

I've been using Wien2k since 4 months. I am a physics master's student,
calculating the magnetic and thermoelectric properties of quaternary
Heusler compounds. I have a question,

Energy and charge converged with PBEsol but not with PBEsol-mbj potential .

Xc potential : PBEsol - mbj
cc: 0.0001
ec: 0.1
kmesh:20,20,20

Below I am sharing the results got after 100, 150 and 200 iterations.

cycle 100 <>(Sat Apr 22 21:59:29 +03 2023) >(1/99 to go)
:ENERGY convergence:  0 0.1 .000101805000
:CHARGE convergence:  0 0.0001 .0079100
>   energy in SCF NOT CONVERGED
>   stop

cycle 150 <>(Sat Apr 22 23:24:49 +03 2023) >(1/49 to go)
:ENERGY convergence:  1 0.1 .06895000
:CHARGE convergence:  0 0.0001 .0032008
>   charge in SCF NOT CONVERGED
>   stop

cyle 200 <>(Sun Apr 23 00:47:57 +03 2023) >(1/98 to go)
:ENERGY convergence:  1 0.1 .0279
:CHARGE convergence:  0 0.0001 .0021041
>   charge in SCF NOT CONVERGED
>   stop

What should I do to get convergence? Please give your valuable suggestions

BestRegards,
Hülya
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[Wien] convergence problem

[avijeet ray]

Dear sir,
  I am new to wien2k. In my calculation scf cycle is not
converging, then what to do?
  Thanking you
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[Wien] Convergence problem

[Muhammad Sajjad]

Dear users

I am running optimization calculation fro a ternary alloy at 25% doping
concentration. The lattice constant is 4.87. for -5, 0, 5 values ,
convergence is not taking place for these values (-5, 0, 5). I have
increased and decreased the mixing factor from 0.20 in case.in0 file, also
i have increased the enhancing parameter in case.inm file. One more thing I
am using only 100 k-points. Anyone please suggest the possible solution.

True regards
M. Sajjad
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[Wien] Convergence problem

[Qasim Mahmood]

Dear F. Tran and P. Bala

I am using charge criteria (runsp_lapw -cc 0.1 -in1new 2 -i 200).
The Wien2k 11 version I am using. So please any idea? we are doing
calculations of transition metal doped aloys.

Thank you

















*Mr.Qasim Mahmood*
*Ph.D Schollar, PU,Lahore,Pakistan*
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[Wien] Convergence problem

[Muhammad Sajjad]

Dear Users
I am running SCF calculation for Ni with lattice constant of 30 Bohr and
using WC-GGA. The calculation is not converging even upto 100 iterations
and more. To solve the problem I have performed following steps

switched to TEMPS = 0.005 from TETRA
Changed MSR1 to PRATT
changed mixing factor (increase and decrease from 0.2)

Thanking in advance.

Dr. Sajjad
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[Wien] convergence problem

[Laurence Marks]

The bad convergence is because you have something wrong. The energy values
all have a "WARNING" written which you cannot ignore. Do a "grep :WARN
*.scf", read what you get, think about it then change what is wrong.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Jan 1, 2012 1:42 AM, "Aaron"  wrote:

> Dear all,
>
> I'm doing calculation of a slab, which consist of 57 atoms ( 33
> inequivalent atoms ). The calculation is spin-polarized. A 15x15x1 k-mesh
> has been used. It turns out that the convergence is bad. Please help me
> check the following information and give me advice. Should I continue this
> calculation, or restart a new calculation with some new parameters?
> Any reply will be appreciated.
>
> - :ENE in case.scf:
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.76119434
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.55368537
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.16941431
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88968.03912993
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.68755059
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88967.80215123
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88967.93933901
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.14945832
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88968.56474587
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.85478032
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.01310422
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.92498322
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.88987089
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.99270927
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88971.37923133
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.62194491
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.63323168
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.79113500
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.68656245
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.75234085
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.74084232
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.75459342
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.67971338
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88972.59206135
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.09788561
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.71134763
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.65026825
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.76960919
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.72495353
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.96868961
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.82611058
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.75873998
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.81614301
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88980.93120865
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.90919185
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.73293310
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.86753359
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.00908309
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.79478734
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.80093453
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.86255064
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.01360198
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.85858743
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88982.76219515
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.86372363
> -  :DIS in case.scf:
> :DIS  :  CHARGE DISTANCE   ( 0.7982034 for atom   15 spin 2)
> 1.0418638
> :DIS  :  CHARGE DISTANCE   ( 0.7809336 for atom   14 spin 2)
> 0.9598266
> :DIS  :  CHARGE DISTANCE   ( 0.7442042 for atom   15 spin 2)
> 0.9715543
> :DIS  :  CHARGE DISTANCE   ( 0.5141804 for atom   19 spin 2)
> 0.6944980
> :DIS  :  CHARGE DISTANCE   ( 1.2512639 for atom7 spin 2)
> 0.9506050
> :DIS  :  CHARGE DISTANCE   ( 0.5333293 for atom   24 spin 2)
> 0.7335620
> :DIS  :  CHARGE DISTANCE   ( 0.4703540 for atom   19 spin 2)
> 0.6817463
> :DIS  :  CHARGE DISTANCE   ( 1.0985985 for atom   15 spin 2)
> 0.7018268
> :DIS  :  CHARGE DISTANCE   ( 0.5190654 for atom7 spin 2)
> 0.5737080
> :DIS  :  CHARGE DISTANCE   ( 0.5930239 for atom7 spin 2)
> 0.4507894
> :DIS  :  CHARGE DISTANCE   ( 0.5360123 for atom7 spin 2)
> 0.3635346
> :DIS  :  CHARGE DISTANCE   ( 0.4692735 for atom7 spin 2)
> 0.3221905
> :DIS  :  CHARGE DISTANCE   ( 0.4399955 for atom7 spin 2)
> 0.2814369
> :DIS  :  CHARGE DISTANCE   ( 1.6615

[Wien] convergence problem

[Aaron]

Hi, Laurence

Thank you very much for your reply. I found this in my case.scf file:
:WARN :  WARNING: RKmax reduced due to NMATMAX

It seems NMATMAX is a parameter defined during installation of wien2k, so
is that the warnings have nothing to do with my calculation settings? Or
should I increase RKmax in case.in1c file manually?

2012/1/1 Laurence Marks 

> The bad convergence is because you have something wrong. The energy values
> all have a "WARNING" written which you cannot ignore. Do a "grep :WARN
> *.scf", read what you get, think about it then change what is wrong.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>  On Jan 1, 2012 1:42 AM, "Aaron"  wrote:
>
>> Dear all,
>>
>> I'm doing calculation of a slab, which consist of 57 atoms ( 33
>> inequivalent atoms ). The calculation is spin-polarized. A 15x15x1 k-mesh
>> has been used. It turns out that the convergence is bad. Please help me
>> check the following information and give me advice. Should I continue this
>> calculation, or restart a new calculation with some new parameters?
>> Any reply will be appreciated.
>>
>> - :ENE in case.scf:
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.76119434
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.55368537
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.16941431
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88968.03912993
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.68755059
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88967.80215123
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88967.93933901
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.14945832
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88968.56474587
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.85478032
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.01310422
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.92498322
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.88987089
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.99270927
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88971.37923133
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.62194491
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.63323168
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.79113500
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.68656245
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.75234085
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.74084232
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.75459342
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.67971338
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88972.59206135
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.09788561
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.71134763
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.65026825
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.76960919
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.72495353
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.96868961
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.82611058
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.75873998
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.81614301
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88980.93120865
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.90919185
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.73293310
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.86753359
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.00908309
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.79478734
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.80093453
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.86255064
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.01360198
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.85858743
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88982.76219515
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.86372363
>> -  :DIS in case.scf:
>> :DIS  :  CHARGE DISTANCE   ( 0.7982034 for atom   15 spin 2)
>> 1.0418638
>> :DIS  :  CHARGE DISTANCE   ( 0.7809336 for atom   14 spin 2)
>> 0.9598266
>> :DIS  :  CHARGE DISTANCE   ( 0.7442042 for atom   15 spin 2)
>> 0.9715543
>> :DIS  :  CHARGE DISTANCE   ( 0.5141804 for atom   19 spin 2)
>> 0.6944980
>> :DIS  :  CHARGE DISTANCE   ( 1.2512639 for atom7 spin 2)
>> 0.9506050
>> :DIS  :  CHARGE DISTANCE   ( 0.5333293 for atom   24 spin 2)
>> 0.7335620
>> :DIS  :  CHARGE DISTANCE   ( 0.4703540 for atom   19 spin 2)
>> 0.6817463
>> :DIS  :  CHARGE DISTANCE   ( 1.0985985 for atom   

[Wien] convergence problem

[Laurence Marks]

No, you need to investigate further. Look in the relevant output files
(e.g. case.scf1 , case.output** where "case" is whatever you are
using) and understand what is going on. You are trying to run a
calculation with an RKmax larger than your system can handle,
probably because you have a combination of too large a problem to run
without mpi and/or inappropriate choices of RMTs, unit cell etc.

For instance, do you really need to be running a calculation without a
center of symmetry? For surfaces you should only do this if you have
to, for instance if the crystal does not have a center of symmetry.
Yes, it takes a bit more work to sort out a proper cell and it is easy
to be lazy and let the computer do all the work, but this is not
smart.

Have you looked at your structure (i.e. with your eyes) and checked
that you have reasonable atomic positions and distances? Many errors
occur when one does not check the structure.

Have you checked your RMT's? If you are using small ones, then you can
reduce RKMAX; a rough guide I use is that RKMax=2+2.5*min(RMT).
Sometimes one has too small RMTs because the structure is a bad guess.

Last, you may just have to use mpi as 33 inequivalent atoms is a
reasonably large calculation.

2012/1/1 Aaron :
> Hi, Laurence
>
> Thank you very much for your reply. I found this in my case.scf file:
> :WARN :? WARNING: RKmax reduced due to NMATMAX
>
> It seems NMATMAX is a parameter defined during installation of wien2k, so is
> that the warnings have nothing to do with my calculation settings? Or should
> I increase RKmax in case.in1c file manually?
>
> 2012/1/1 Laurence Marks 
>>
>> The bad convergence is because you have something wrong. The energy values
>> all have a "WARNING" written which you cannot ignore. Do a "grep :WARN
>> *.scf", read what you get, think about it then change what is wrong.
>>
>> ---
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu 1-847-491-3996
>> "Research is to see what everybody else has seen, and to think what nobody
>> else has thought"
>> Albert Szent-Gyorgi
>>
>> On Jan 1, 2012 1:42 AM, "Aaron"  wrote:
>>>
>>> Dear all,
>>>
>>> ??? I'm doing calculation of a slab, which consist of 57 atoms ( 33
>>> inequivalent atoms ). The calculation is spin-polarized. A 15x15x1 k-mesh
>>> has been used. It turns out that the convergence is bad. Please help me
>>> check the following information and give me advice. Should I continue this
>>> calculation, or restart a new calculation with some new parameters?
>>> ??? Any reply will be appreciated.
>>>
>>> - :ENE in case.scf:
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88970.76119434
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.55368537
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.16941431
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88968.03912993
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.68755059
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88967.80215123
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88967.93933901
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.14945832
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88968.56474587
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.85478032
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88970.01310422
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.92498322
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.88987089
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88970.99270927
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88971.37923133
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.62194491
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.63323168
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.79113500
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.68656245
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.75234085
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.74084232
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.75459342
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.67971338
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88972.59206135
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88970.09788561
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.71134763
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.65026825
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.76960919
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.72495353
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.96868961
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.82611058
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.75873998
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88969.81614301
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -88980.93120865
>>> :ENE? : *WARNING** TOTAL ENERGY IN Ry =?? -889

[Wien] convergence problem

[Aaron]

Dear all,

I'm doing calculation of a slab, which consist of 57 atoms ( 33
inequivalent atoms ). The calculation is spin-polarized. A 15x15x1 k-mesh
has been used. It turns out that the convergence is bad. Please help me
check the following information and give me advice. Should I continue this
calculation, or restart a new calculation with some new parameters?
Any reply will be appreciated.

- :ENE in case.scf:
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.76119434
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.55368537
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.16941431
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88968.03912993
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.68755059
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88967.80215123
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88967.93933901
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.14945832
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88968.56474587
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.85478032
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.01310422
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.92498322
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.88987089
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.99270927
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88971.37923133
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.62194491
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.63323168
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.79113500
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.68656245
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.75234085
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.74084232
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.75459342
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.67971338
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88972.59206135
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.09788561
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.71134763
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.65026825
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.76960919
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.72495353
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.96868961
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.82611058
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.75873998
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.81614301
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88980.93120865
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.90919185
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.73293310
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.86753359
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.00908309
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.79478734
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.80093453
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.86255064
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88970.01360198
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.85858743
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88982.76219515
:ENE  : *WARNING** TOTAL ENERGY IN Ry =   -88969.86372363
-  :DIS in case.scf:
:DIS  :  CHARGE DISTANCE   ( 0.7982034 for atom   15 spin 2)
1.0418638
:DIS  :  CHARGE DISTANCE   ( 0.7809336 for atom   14 spin 2)
0.9598266
:DIS  :  CHARGE DISTANCE   ( 0.7442042 for atom   15 spin 2)
0.9715543
:DIS  :  CHARGE DISTANCE   ( 0.5141804 for atom   19 spin 2)
0.6944980
:DIS  :  CHARGE DISTANCE   ( 1.2512639 for atom7 spin 2)
0.9506050
:DIS  :  CHARGE DISTANCE   ( 0.5333293 for atom   24 spin 2)
0.7335620
:DIS  :  CHARGE DISTANCE   ( 0.4703540 for atom   19 spin 2)
0.6817463
:DIS  :  CHARGE DISTANCE   ( 1.0985985 for atom   15 spin 2)
0.7018268
:DIS  :  CHARGE DISTANCE   ( 0.5190654 for atom7 spin 2)
0.5737080
:DIS  :  CHARGE DISTANCE   ( 0.5930239 for atom7 spin 2)
0.4507894
:DIS  :  CHARGE DISTANCE   ( 0.5360123 for atom7 spin 2)
0.3635346
:DIS  :  CHARGE DISTANCE   ( 0.4692735 for atom7 spin 2)
0.3221905
:DIS  :  CHARGE DISTANCE   ( 0.4399955 for atom7 spin 2)
0.2814369
:DIS  :  CHARGE DISTANCE   ( 1.6615777 for atom   11 spin 2)
0.4536299
:DIS  :  CHARGE DISTANCE   ( 1.4207985 for atom   14 spin 2)
0.4995222
:DIS  :  CHARGE DISTANCE   ( 0.3803793 for atom   24 spin 2)
0.2128652
:DIS  :  CHARGE DISTANCE   ( 0.3564555 for atom   14 spin 2)
0.2124326
:DIS  :  CHARGE DISTANCE   ( 0.3982211 for atom   11 spin 2)
0.2302895
:DIS  :  CHARGE DISTANCE   ( 0.3767008 for atom   11 spin 2)
0.2156387
:DIS  :  CHARGE DISTANCE   ( 0.3729791 for atom   11 spin 2)
0.2209133
:DIS  :  CHARGE DISTANCE   ( 0.3701888 for atom   11 spin 2)
0.2220156
:DIS  :  CHARGE DISTANCE   ( 0.3805732 for atom   11 spin 2)
0.2205764
:DIS  :  CHARGE DISTANCE   ( 0.3548771 for atom   11 spin 2)
0

Re: [Wien] convergence problem

[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

[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

[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] convergence problem

[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

[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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Re: [Wien] convergence problem

[Laurence Marks]

Dear Bhamu,

In most cases like this, the problem is that the physical model is wrong.

I am not 100% certain, but I very strongly suspect that the issues are
related to the valence states of the Pr, Zr and Mn with the Pr being the
worst. With the setup you used I am almost certain that the 4f of the Pr is
causing problems, and without either -orb or -eece the states will sit at
the fermi energy and mess everything up. Straight GGA for 4f is a disaster.

You also have the problem of what magnetic ordering is relevant.

I suggest that you first check (look up) the relevant magnetic ordering and
4f of the compound (literature + PrMnO3 calculations) and use either -eece
or -orb for the Pr and (perhaps) the Mn. You can then setup the appropriate
doped structure with close to the right occupancies/ordering. If it is
Zr(III) in the doped compound then you will need -eece or -orb for the Zr.

On Thu, Oct 5, 2017 at 9:54 AM, Dr. K. C. Bhamu  wrote:

> Dear Prof. Peter and Marks,
>
> I am running the attached structure (Zr doped PrMnO3) with default
> parameters "--red 3 -vxc 19 -ecut -6.403 shifted mesh of 200 k-points with
> -sp"
>
> SCF completer 131 cycles (too much) and in 132 it stopped with error:  **
> LAPW1 crashed!
> 1.198u 21.458s 2:11:35.14 0.2%0+0k 0+2720io 0pf+0w
> error: command   $lapw1para -up uplapw1.def   failed
>
> >   stop error
>
> Detailed analysis is here (for more information, how ENE, FOR and FER
> conversing is sending in another email):
>
> I tried to reduce mixing factor, TEMPS 0.004 but scf trend shows that it
> is also not helpful.
>
> Could you please guide me how to get converge this?
>
>
>
> :RANK :  ACTIVE   8.98/12 =  74.80 %
> :DIRM :  MEMORY 12/8  RESCALE  236.61 RED  0.56 PRED  0.37 NEXT  0.42
> BETA  0.62
> :DIRP :  |MSR1|= 2.157E-01 |PRATT|= 2.763E+00 ANGLE=  74.4 DEGREES
> :DIRQ :  |MSR1|= 4.590E-01 |PRATT|= 3.681E+00 ANGLE=  68.4 DEGREES
> :DIRT :  |MSR1|= 5.072E-01 |PRATT|= 4.602E+00 ANGLE=  70.4 DEGREES
> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.21009523
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
> :DIS  :  CHARGE DISTANCE   (  0.364147 for atom3 spin 1)
> 0.078844
> :PLANE:  INTERSTITIAL TOTAL  9.34144 RMS  1.177E+00 , 1.993E-01 %
> :CHARG:  CLM CHARGE   /ATOM 47.65498 RMS  3.683E+00 , 4.052E-01 %
> :RANK :  ACTIVE   9.19/12 =  76.61 %
> :DIRM :  MEMORY 12/8  RESCALE  234.80 RED  0.79 PRED  0.42 NEXT  0.42
> BETA  0.63
> :DIRP :  |MSR1|= 5.192E-01 |PRATT|= 2.186E+00 ANGLE=  80.3 DEGREES
> :DIRQ :  |MSR1|= 1.169E+00 |PRATT|= 2.897E+00 ANGLE=  76.1 DEGREES
> :DIRT :  |MSR1|= 1.279E+00 |PRATT|= 3.629E+00 ANGLE=  77.5 DEGREES
> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20914860
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
> :DIS  :  CHARGE DISTANCE   (  0.154233 for atom3 spin 1)
> 0.039416
> :PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  6.201E-01 , 1.050E-01 %
> :CHARG:  CLM CHARGE   /ATOM 47.65532 RMS  1.790E+00 , 1.970E-01 %
> :RANK :  ACTIVE   8.85/11 =  80.41 %
> :DIRM :  MEMORY 11/8  RESCALE  234.63 RED  0.50 PRED  0.42 NEXT  0.41
> BETA  0.81
> :DIRP :  |MSR1|= 2.604E-01 |PRATT|= 1.151E+00 ANGLE=  74.5 DEGREES
> :DIRQ :  |MSR1|= 5.870E-01 |PRATT|= 1.408E+00 ANGLE=  69.5 DEGREES
> :DIRT :  |MSR1|= 6.422E-01 |PRATT|= 1.819E+00 ANGLE=  71.6 DEGREES
> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20864545
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
> :DIS  :  CHARGE DISTANCE   (  0.141896 for atom3 spin 1)
> 0.029867
> :PLANE:  INTERSTITIAL TOTAL  9.34158 RMS  5.138E-01 , 8.698E-02 %
> :CHARG:  CLM CHARGE   /ATOM 47.65567 RMS  1.764E+00 , 1.942E-01 %
> :RANK :  ACTIVE   8.88/10 =  88.78 %
> :DIRM :  MEMORY 10/8  RESCALE  208.68 RED  0.93 PRED  0.41 NEXT  0.44
> BETA  0.91
> :DIRP :  |MSR1|= 2.123E-01 |PRATT|= 8.478E-01 ANGLE=  72.7 DEGREES
> :DIRQ :  |MSR1|= 4.893E-01 |PRATT|= 1.388E+00 ANGLE=  73.6 DEGREES
> :DIRT :  |MSR1|= 5.334E-01 |PRATT|= 1.626E+00 ANGLE=  73.6 DEGREES
> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20850722
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
> :DIS  :  CHARGE DISTANCE   (  0.232378 for atom2 spin 1)
> 0.059046
> :PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  7.835E-01 , 1.327E-01 %
> :CHARG:  CLM CHARGE   /ATOM 47.65520 RMS  2.469E+00 , 2.717E-01 %
> :RANK :  ACTIVE   8.62/10 =  86.20 %
> :DIRM :  MEMORY 10/8  RESCALE  205.64 RED  1.43 PRED  0.44 NEXT  0.32
> :DIRP :  |MSR1|= 1.965E-01 |PRATT|= 1.274E+00 ANGLE=  82.3 DEGREES
> :DIRQ :  |MSR1|= 4.560E-01 |PRATT|= 1.943E+00 ANGLE=  79.2 DEGREES
> :DIRT :  |MSR1|= 4.965E-01 |PRATT|= 2.323E+00 ANGLE=  80.0 DEGREES
> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20938801
>
> Regards
> Bhamu
>
>


-- 
Professor Laurence Marks

Re: [Wien] convergence problem

[Dr. K. C. Bhamu]

Dear Prof. Marks,

Thanks for nice suggestions.
I made a new structure file and will follow your advice.

I was looking for -fc with DFT+U and  here:
https://www.numis.northwestern.edu/Research/Articles/2008/LDA+U_Forces.pdf
I found that we can apply forces with DFT+U.

Let you update for any progress.


Bhamu

On Thu, Oct 5, 2017 at 8:50 PM, Laurence Marks 
wrote:

> Dear Bhamu,
>
> In most cases like this, the problem is that the physical model is wrong.
>
> I am not 100% certain, but I very strongly suspect that the issues are
> related to the valence states of the Pr, Zr and Mn with the Pr being the
> worst. With the setup you used I am almost certain that the 4f of the Pr is
> causing problems, and without either -orb or -eece the states will sit at
> the fermi energy and mess everything up. Straight GGA for 4f is a disaster.
>
> You also have the problem of what magnetic ordering is relevant.
>
> I suggest that you first check (look up) the relevant magnetic ordering
> and 4f of the compound (literature + PrMnO3 calculations) and use either
> -eece or -orb for the Pr and (perhaps) the Mn. You can then setup the
> appropriate doped structure with close to the right occupancies/ordering.
> If it is Zr(III) in the doped compound then you will need -eece or -orb for
> the Zr.
>
> On Thu, Oct 5, 2017 at 9:54 AM, Dr. K. C. Bhamu 
> wrote:
>
>> Dear Prof. Peter and Marks,
>>
>> I am running the attached structure (Zr doped PrMnO3) with default
>> parameters "--red 3 -vxc 19 -ecut -6.403 shifted mesh of 200 k-points with
>> -sp"
>>
>> SCF completer 131 cycles (too much) and in 132 it stopped with error:
>> **  LAPW1 crashed!
>> 1.198u 21.458s 2:11:35.14 0.2%0+0k 0+2720io 0pf+0w
>> error: command   $lapw1para -up uplapw1.def   failed
>>
>> >   stop error
>>
>> Detailed analysis is here (for more information, how ENE, FOR and FER
>> conversing is sending in another email):
>>
>> I tried to reduce mixing factor, TEMPS 0.004 but scf trend shows that it
>> is also not helpful.
>>
>> Could you please guide me how to get converge this?
>>
>>
>>
>> :RANK :  ACTIVE   8.98/12 =  74.80 %
>> :DIRM :  MEMORY 12/8  RESCALE  236.61 RED  0.56 PRED  0.37 NEXT  0.42
>> BETA  0.62
>> :DIRP :  |MSR1|= 2.157E-01 |PRATT|= 2.763E+00 ANGLE=  74.4 DEGREES
>> :DIRQ :  |MSR1|= 4.590E-01 |PRATT|= 3.681E+00 ANGLE=  68.4 DEGREES
>> :DIRT :  |MSR1|= 5.072E-01 |PRATT|= 4.602E+00 ANGLE=  70.4 DEGREES
>> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.21009523
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
>> :DIS  :  CHARGE DISTANCE   (  0.364147 for atom3 spin 1)
>> 0.078844
>> :PLANE:  INTERSTITIAL TOTAL  9.34144 RMS  1.177E+00 , 1.993E-01 %
>> :CHARG:  CLM CHARGE   /ATOM 47.65498 RMS  3.683E+00 , 4.052E-01 %
>> :RANK :  ACTIVE   9.19/12 =  76.61 %
>> :DIRM :  MEMORY 12/8  RESCALE  234.80 RED  0.79 PRED  0.42 NEXT  0.42
>> BETA  0.63
>> :DIRP :  |MSR1|= 5.192E-01 |PRATT|= 2.186E+00 ANGLE=  80.3 DEGREES
>> :DIRQ :  |MSR1|= 1.169E+00 |PRATT|= 2.897E+00 ANGLE=  76.1 DEGREES
>> :DIRT :  |MSR1|= 1.279E+00 |PRATT|= 3.629E+00 ANGLE=  77.5 DEGREES
>> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20914860
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
>> :DIS  :  CHARGE DISTANCE   (  0.154233 for atom3 spin 1)
>> 0.039416
>> :PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  6.201E-01 , 1.050E-01 %
>> :CHARG:  CLM CHARGE   /ATOM 47.65532 RMS  1.790E+00 , 1.970E-01 %
>> :RANK :  ACTIVE   8.85/11 =  80.41 %
>> :DIRM :  MEMORY 11/8  RESCALE  234.63 RED  0.50 PRED  0.42 NEXT  0.41
>> BETA  0.81
>> :DIRP :  |MSR1|= 2.604E-01 |PRATT|= 1.151E+00 ANGLE=  74.5 DEGREES
>> :DIRQ :  |MSR1|= 5.870E-01 |PRATT|= 1.408E+00 ANGLE=  69.5 DEGREES
>> :DIRT :  |MSR1|= 6.422E-01 |PRATT|= 1.819E+00 ANGLE=  71.6 DEGREES
>> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20864545
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
>> :DIS  :  CHARGE DISTANCE   (  0.141896 for atom3 spin 1)
>> 0.029867
>> :PLANE:  INTERSTITIAL TOTAL  9.34158 RMS  5.138E-01 , 8.698E-02 %
>> :CHARG:  CLM CHARGE   /ATOM 47.65567 RMS  1.764E+00 , 1.942E-01 %
>> :RANK :  ACTIVE   8.88/10 =  88.78 %
>> :DIRM :  MEMORY 10/8  RESCALE  208.68 RED  0.93 PRED  0.41 NEXT  0.44
>> BETA  0.91
>> :DIRP :  |MSR1|= 2.123E-01 |PRATT|= 8.478E-01 ANGLE=  72.7 DEGREES
>> :DIRQ :  |MSR1|= 4.893E-01 |PRATT|= 1.388E+00 ANGLE=  73.6 DEGREES
>> :DIRT :  |MSR1|= 5.334E-01 |PRATT|= 1.626E+00 ANGLE=  73.6 DEGREES
>> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20850722
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
>> :DIS  :  CHARGE DISTANCE   (  0.232378 for atom2 spin 1)
>> 0.059046
>> :PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  7.835E-01 , 1.327E-01 %
>> :CHARG:  CLM CHARGE   /AT

Re: [Wien] Convergence Problem

[Peter Blaha]

Please check the relevant quantity. For a mbj calculation this is 
usually the gap.


grep :GAP case.scf

Is it converged and stable ?

Also monitor   :DIS how it changes (smooth or with jumps or with 
long-term slow oszillations?), which may give further hints.


mBJ calculations sometimes converge quite difficult, because the kinetic 
energy density (tausum) is mixed separately using PRATT and the density 
mixing (using MSR1) may be confused because it does not know about the 
tausum. In addition there is a "3rd mixing" in lapw0 (potential mixing, 
which depends on the "greed" of the last cycle - which cannot be changed 
by an input)


Sometimes it helps to:

i)  change the mixing factor in case.inm_tau  ( even larger when 
convergence is slow but smooth, smaller when oszillating !)


ii) change for a couple of iterations (maybe 20) to PRATT in case.inm, 
then continue again with MSR1



Am 25.04.2023 um 11:01 schrieb Hülya Gürçay:

 Dear Prof. Dr. Blaha and WIEN2k users,

I've been using Wien2k since 4 months. I am a physics master's 
student, calculating the magnetic and thermoelectric properties of 
quaternary Heusler compounds. I have a question,


Energy and charge converged with PBEsol but not with PBEsol-mbj 
potential .


Xc potential : PBEsol - mbj
cc: 0.0001
ec: 0.1
kmesh:20,20,20

Below I am sharing the results got after 100, 150 and 200 iterations.

    cycle 100 <>(Sat Apr 22 21:59:29 +03 2023) >(1/99 to go)
:ENERGY convergence:  0 0.1 .000101805000
:CHARGE convergence:  0 0.0001 .0079100
>   energy in SCF NOT CONVERGED
>   stop

    cycle 150 <>(Sat Apr 22 23:24:49 +03 2023) >(1/49 to go)
:ENERGY convergence:  1 0.1 .06895000
:CHARGE convergence:  0 0.0001 .0032008
>   charge in SCF NOT CONVERGED
>   stop

    cyle 200 <>(Sun Apr 23 00:47:57 +03 2023) >(1/98 to go)
:ENERGY convergence:  1 0.1 .0279
:CHARGE convergence:  0 0.0001 .0021041
>   charge in SCF NOT CONVERGED
>   stop

What should I do to get convergence? Please give your valuable suggestions

BestRegards,
Hülya

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--
---
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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

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Re: [Wien] Convergence Problem

[Laurence Marks]

In addition to what Peter said:

* Please read carefully
 http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf

* Why are you trying to converge ee to 0.1? This may be too small to be
useful.

* The most common reason for convergence problems is a bad problem, for
instance RMTs too small, confused au for Angstroms.

* What version are you using? With a recent one did you uncomment "STIFF"?

* Check-mixing is much more useful than what you provided.

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Apr 25, 2023, 04:23 Peter Blaha  wrote:

> Please check the relevant quantity. For a mbj calculation this is usually
> the gap.
>
> grep :GAP case.scf
>
> Is it converged and stable ?
>
> Also monitor   :DIS how it changes (smooth or with jumps or with long-term
> slow oszillations?), which may give further hints.
>
> mBJ calculations sometimes converge quite difficult, because the kinetic
> energy density (tausum) is mixed separately using PRATT and the density
> mixing (using MSR1) may be confused because it does not know about the
> tausum. In addition there is a "3rd mixing" in lapw0 (potential mixing,
> which depends on the "greed" of the last cycle - which cannot be changed by
> an input)
>
> Sometimes it helps to:
>
> i)  change the mixing factor in case.inm_tau  ( even larger when
> convergence is slow but smooth, smaller when oszillating !)
>
> ii) change for a couple of iterations (maybe 20) to PRATT in case.inm,
> then continue again with MSR1
>
>
> Am 25.04.2023 um 11:01 schrieb Hülya Gürçay:
>
>  Dear Prof. Dr. Blaha and WIEN2k users,
>
> I've been using Wien2k since 4 months. I am a physics master's student,
> calculating the magnetic and thermoelectric properties of quaternary
> Heusler compounds. I have a question,
>
> Energy and charge converged with PBEsol but not with PBEsol-mbj potential .
>
> Xc potential : PBEsol - mbj
> cc: 0.0001
> ec: 0.1
> kmesh:20,20,20
>
> Below I am sharing the results got after 100, 150 and 200 iterations.
>
> cycle 100 <>(Sat Apr 22 21:59:29 +03 2023) >(1/99 to go)
> :ENERGY convergence:  0 0.1 .000101805000
> :CHARGE convergence:  0 0.0001 .0079100
> >   energy in SCF NOT CONVERGED
> >   stop
>
> cycle 150 <>(Sat Apr 22 23:24:49 +03 2023) >(1/49 to go)
> :ENERGY convergence:  1 0.1 .06895000
> :CHARGE convergence:  0 0.0001 .0032008
> >   charge in SCF NOT CONVERGED
> >   stop
>
> cyle 200 <>(Sun Apr 23 00:47:57 +03 2023) >(1/98 to go)
> :ENERGY convergence:  1 0.1 .0279
> :CHARGE convergence:  0 0.0001 .0021041
> >   charge in SCF NOT CONVERGED
> >   stop
>
> What should I do to get convergence? Please give your valuable suggestions
>
> BestRegards,
> Hülya
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> ---
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
> -
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Convergence Problem

[Hülya Gürçay]

Dear Prof. Dr. Blaha and Prof. Dr. Marks,

Thank you for your valuable solutions,
I'm using WIEN2k 21 version,

In 200 iterations, Grep :GAP case.scf, it is all 0 value.
in inm_tau file;
0.40mixing FACTOR for BROYD/PRATT scheme
grep :DIS values are oscillating as you can see below it's graph.
[image: image.png]


I tried 0.20 and 0.10 for mixing FACTOR for BROYD/PRATT scheme


With 0.20;

  cycle 200   (Tue Apr 25 23:32:15 +03 2023)  (1/98 to go)

:ENERGY convergence:  1 0.1 .0220

:CHARGE convergence:  0 0.0001 .0017906

>   charge in SCF NOT CONVERGED

>   stop
[image: image.png]



With 0.1;

cycle 200   (Tue Apr 25 23:26:47 +03 2023)  (1/98 to go)

:ENERGY convergence:  1 0.1 .0347

:CHARGE convergence:  0 0.0001 .0042401

>   charge in SCF NOT CONVERGED

>   stop


[image: image.png]





You can find below my mBJ calculation steps that i've done , is there any
mistakes in my calculation steps?

1. I've made scf calculations with exchange correlation pot. PBEsol and it
converged for ec:0.1 and cc:0.0001 parameters
2. I have created a new directory called scf_mbj and copied the directory
where the scf files located this directory.
3. I used these commands respectively ;
4. init_mbj
5. runsp_lapw -i 1 -NI
6. save_lapw PBEsol
7. init_mbj_lapw
8. I choose 1, mBJ (for bulk solids)
9. I choose 0, original mBJ
10. runsp_lapw -i 200 -cc 0.0001 -ec 0.1


Your suggestions are valuable for me ,
Thanks in advance



Laurence Marks , 25 Nis 2023 Sal, 12:39 tarihinde
şunu yazdı:

> In addition to what Peter said:
>
> * Please read carefully
>
> http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf
>
> * Why are you trying to converge ee to 0.1? This may be too small to
> be useful.
>
> * The most common reason for convergence problems is a bad problem, for
> instance RMTs too small, confused au for Angstroms.
>
> * What version are you using? With a recent one did you uncomment "STIFF"?
>
> * Check-mixing is much more useful than what you provided.
>
> --
> Professor Laurence Marks (Laurie)
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Tue, Apr 25, 2023, 04:23 Peter Blaha  wrote:
>
>> Please check the relevant quantity. For a mbj calculation this is usually
>> the gap.
>>
>> grep :GAP case.scf
>>
>> Is it converged and stable ?
>>
>> Also monitor   :DIS how it changes (smooth or with jumps or with
>> long-term slow oszillations?), which may give further hints.
>>
>> mBJ calculations sometimes converge quite difficult, because the kinetic
>> energy density (tausum) is mixed separately using PRATT and the density
>> mixing (using MSR1) may be confused because it does not know about the
>> tausum. In addition there is a "3rd mixing" in lapw0 (potential mixing,
>> which depends on the "greed" of the last cycle - which cannot be changed by
>> an input)
>>
>> Sometimes it helps to:
>>
>> i)  change the mixing factor in case.inm_tau  ( even larger when
>> convergence is slow but smooth, smaller when oszillating !)
>>
>> ii) change for a couple of iterations (maybe 20) to PRATT in case.inm,
>> then continue again with MSR1
>>
>>
>> Am 25.04.2023 um 11:01 schrieb Hülya Gürçay:
>>
>>  Dear Prof. Dr. Blaha and WIEN2k users,
>>
>> I've been using Wien2k since 4 months. I am a physics master's student,
>> calculating the magnetic and thermoelectric properties of quaternary
>> Heusler compounds. I have a question,
>>
>> Energy and charge converged with PBEsol but not with PBEsol-mbj potential
>> .
>>
>> Xc potential : PBEsol - mbj
>> cc: 0.0001
>> ec: 0.1
>> kmesh:20,20,20
>>
>> Below I am sharing the results got after 100, 150 and 200 iterations.
>>
>> cycle 100 <>(Sat Apr 22 21:59:29 +03 2023) >(1/99 to go)
>> :ENERGY convergence:  0 0.1 .000101805000
>> :CHARGE convergence:  0 0.0001 .0079100
>> >   energy in SCF NOT CONVERGED
>> >   stop
>>
>> cycle 150 <>(Sat Apr 22 23:24:49 +03 2023) >(1/49 to go)
>> :ENERGY convergence:  1 0.1 .06895000
>> :CHARGE convergence:  0 0.0001 .0032008
>> >   charge in SCF NOT CONVERGED
>> >   stop
>>
>> cyle 200 <>(Sun Apr 23 00:47:57 +03 2023) >(1/98 to go)
>> :ENERGY convergence:  1 0.1 .0279
>> :CHARGE convergence:  0 0.0001 .0021041
>> >   charge in SCF NOT CONVERGED
>> >   stop
>>
>> What should I do to get convergence? Please give your valuable suggestions
>>
>> BestRegards,
>> Hülya
>>
>> ___
>> Wien mailing 
>> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>> --
>> ---
>> Peter Blaha,  Inst. f. Materials Chemistry, TU 

Re: [Wien] Convergence Problem

[Peter Blaha]

I cannot see the images, but from :ene and :dis it seems that you are 
pretty well converged for a metal. It is not uncommon that one cannot 
converge a metal to arbitrary values.


Check the band ranges around EF (:BAND) to see if you get "nearly" an 
insulator or a clear metal and plot the band structure.



Am 02.05.2023 um 13:37 schrieb Hülya Gürçay:

Dear Prof. Dr. Blaha and Prof. Dr. Marks,

Thank you for your valuable solutions,
I'm using WIEN2k 21 version,

In 200 iterations, Grep :GAP case.scf, it is all 0 value.
in inm_tau file;
0.40            mixing FACTOR for BROYD/PRATT scheme
grep :DIS values are oscillating as you can see below it's graph.
image.png


I tried 0.20 and 0.10 for mixing FACTOR for BROYD/PRATT scheme


With 0.20;

   cycle 200   (Tue Apr 25 23:32:15 +03 2023)  (1/98 to go)

:ENERGY convergence: 1 0.1 .0220

:CHARGE convergence: 0 0.0001 .0017906


   charge in SCF  NOT CONVERGED



   stop


image.png



With 0.1;

cycle 200   (Tue Apr 25 23:26:47 +03 2023)  (1/98 to go)

:ENERGY convergence: 1 0.1 .0347

:CHARGE convergence: 0 0.0001 .0042401


   charge in SCF  NOT CONVERGED



   stop



image.png





You can find below my mBJ calculation steps that i've done , is there 
any mistakes in my calculation steps?


1. I've made scf calculations with exchange correlation pot. PBEsol and 
it converged for ec:0.1 and cc:0.0001 parameters
2. I have created a new directory called scf_mbj and copied the 
directory where the scf files located this directory.

3. I used these commands respectively ;
4. init_mbj
5. runsp_lapw -i 1 -NI
6. save_lapw PBEsol
7. init_mbj_lapw
8. I choose 1, mBJ (for bulk solids)
9. I choose 0, original mBJ
10. runsp_lapw -i 200 -cc 0.0001 -ec 0.1


Your suggestions are valuable for me ,
Thanks in advance



Laurence Marks >, 25 Nis 2023 Sal, 12:39 tarihinde 
şunu yazdı:


In addition to what Peter said:

* Please read carefully
http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf 


* Why are you trying to converge ee to 0.1? This may be too
small to be useful.

* The most common reason for convergence problems is a bad problem,
for instance RMTs too small, confused au for Angstroms.

* What version are you using? With a recent one did you uncomment
"STIFF"?

* Check-mixing is much more useful than what you provided.

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu 
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Tue, Apr 25, 2023, 04:23 Peter Blaha mailto:peter.bl...@tuwien.ac.at>> wrote:

Please check the relevant quantity. For a mbj calculation this
is usually the gap.

grep :GAP case.scf

Is it converged and stable ?

Also monitor   :DIS how it changes (smooth or with jumps or with
long-term slow oszillations?), which may give further hints.

mBJ calculations sometimes converge quite difficult, because the
kinetic energy density (tausum) is mixed separately using PRATT
and the density mixing (using MSR1) may be confused because it
does not know about the tausum. In addition there is a "3rd
mixing" in lapw0 (potential mixing, which depends on the "greed"
of the last cycle - which cannot be changed by an input)

Sometimes it helps to:

i)  change the mixing factor in case.inm_tau  ( even larger when
convergence is slow but smooth, smaller when oszillating !)

ii) change for a couple of iterations (maybe 20) to PRATT in
case.inm, then continue again with MSR1


Am 25.04.2023 um 11:01 schrieb Hülya Gürçay:

 Dear Prof. Dr. Blaha and WIEN2k users,

I've been using Wien2k since 4 months. I am a physics master's
student, calculating the magnetic and thermoelectric
properties of quaternary Heusler compounds. I have a question,

Energy and charge converged with PBEsol but not with
PBEsol-mbj potential .

Xc potential : PBEsol - mbj
cc: 0.0001
ec: 0.1
kmesh:20,20,20

Below I am sharing the results got after 100, 150 and 200
iterations.

    cycle 100 <>(Sat Apr 22 21:59:29 +03 2023) >(1/99 to go)
:ENERGY convergence:  0 0.1 .000101805000
:CHARGE convergence:  0 0.0001 .0079100
>   energy in SCF NOT CONVERGED
>   stop

    cycle 150 <>(Sat Apr 22 23:24:49 +03 2023) >(1/49 to go)
:ENERGY convergence:  1 0.1 .06895000
:CHARGE convergence:  0 0.0001 .0032008
>   charge in SCF NOT CONVERGED
>   stop

   

Re: [Wien] convergence problem

[Laurence Marks]

You need to provide more information.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Apr 10, 2013 10:41 PM, "avijeet ray"  wrote:

>  Dear sir,
>   I am new to wien2k. In my calculation scf cycle is not
> converging, then what to do?
>Thanking you
>
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Re: [Wien] Convergence problem

[Oleg Rubel]

In case your host is an insulator, alloying may turn it into a metal
(depending in details). Then the convergence on a coarse k-mesh will
be bad. As a work around, you can try to add temperature smearing
(TEMP option in case.in2) with the value of 0.003 Ry. The obtained
total energy should be taken with caution, especially when comparing
to another case without smearing.

Oleg


On Mon, Jan 13, 2014 at 11:31 AM, Muhammad Sajjad  wrote:
> Dear users
>
> I am running optimization calculation fro a ternary alloy at 25% doping
> concentration. The lattice constant is 4.87. for -5, 0, 5 values ,
> convergence is not taking place for these values (-5, 0, 5). I have
> increased and decreased the mixing factor from 0.20 in case.in0 file, also i
> have increased the enhancing parameter in case.inm file. One more thing I am
> using only 100 k-points. Anyone please suggest the possible solution.
>
> True regards
> M. Sajjad
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Convergence problem

[Laurence Marks]

I am not certain I fully agree with the idea of using 0.003 in
case.in2 and TEMP. I normally use TEMPS and 0.018 (which is room
temperature), TEMPS is much more rigorous than TEMP.

That said, without information about why/how it is not converging it
is not possible to say much beyond changing the greed (the term mixing
factor is obsolete) in case.inm is not normally useful, and the
enhancement in case.in0 is more for accuracy than convergence in most
cases (there are exceptions). I assume that ".in0" and ".inm" in the
original email were flipped as a typo.

On Mon, Jan 13, 2014 at 10:43 AM, Oleg Rubel  wrote:
> In case your host is an insulator, alloying may turn it into a metal
> (depending in details). Then the convergence on a coarse k-mesh will
> be bad. As a work around, you can try to add temperature smearing
> (TEMP option in case.in2) with the value of 0.003 Ry. The obtained
> total energy should be taken with caution, especially when comparing
> to another case without smearing.
>
> Oleg
>
>
> On Mon, Jan 13, 2014 at 11:31 AM, Muhammad Sajjad  wrote:
>> Dear users
>>
>> I am running optimization calculation fro a ternary alloy at 25% doping
>> concentration. The lattice constant is 4.87. for -5, 0, 5 values ,
>> convergence is not taking place for these values (-5, 0, 5). I have
>> increased and decreased the mixing factor from 0.20 in case.in0 file, also i
>> have increased the enhancing parameter in case.inm file. One more thing I am
>> using only 100 k-points. Anyone please suggest the possible solution.
>>
>> True regards
>> M. Sajjad
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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Re: [Wien] Convergence problem

[Muhammad Sajjad]

Dear Oleg and Laurence
thank you so much for suggestions. I used larger k-mesh and it is working
now quite well.yes there were typo mistakes while writing the file names.
True Regards
M. Sajjad


On Tue, Jan 14, 2014 at 12:54 AM, Laurence Marks
wrote:

> I am not certain I fully agree with the idea of using 0.003 in
> case.in2 and TEMP. I normally use TEMPS and 0.018 (which is room
> temperature), TEMPS is much more rigorous than TEMP.
>
> That said, without information about why/how it is not converging it
> is not possible to say much beyond changing the greed (the term mixing
> factor is obsolete) in case.inm is not normally useful, and the
> enhancement in case.in0 is more for accuracy than convergence in most
> cases (there are exceptions). I assume that ".in0" and ".inm" in the
> original email were flipped as a typo.
>
> On Mon, Jan 13, 2014 at 10:43 AM, Oleg Rubel  wrote:
> > In case your host is an insulator, alloying may turn it into a metal
> > (depending in details). Then the convergence on a coarse k-mesh will
> > be bad. As a work around, you can try to add temperature smearing
> > (TEMP option in case.in2) with the value of 0.003 Ry. The obtained
> > total energy should be taken with caution, especially when comparing
> > to another case without smearing.
> >
> > Oleg
> >
> >
> > On Mon, Jan 13, 2014 at 11:31 AM, Muhammad Sajjad 
> wrote:
> >> Dear users
> >>
> >> I am running optimization calculation fro a ternary alloy at 25% doping
> >> concentration. The lattice constant is 4.87. for -5, 0, 5 values ,
> >> convergence is not taking place for these values (-5, 0, 5). I have
> >> increased and decreased the mixing factor from 0.20 in case.in0 file,
> also i
> >> have increased the enhancing parameter in case.inm file. One more thing
> I am
> >> using only 100 k-points. Anyone please suggest the possible solution.
> >>
> >> True regards
> >> M. Sajjad
> >>
> >> ___
> >> Wien mailing list
> >> Wien@zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> SEARCH the MAILING-LIST at:
> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >>
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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[Wien] convergence problem :: runsp_c_lapw

[Martin Gmitra]

Dear Wien2k users,

I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so
-eece
My problem is two fold:

(i) SCF calculations successfully converged for thin films (9 atomic units)
and bulk systems. I do have a problem to converge a thicker film (11 atomic
units) even TEMP broadening of 0.02 is used. The observations after 800
iterations are following:

(1) fermi energy is jumping (roughly) between two values
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505

(2) charge distance non uniformly oscillates between 0.1 and 0.001
:DIS  :  CHARGE DISTANCE   ( 1.1067771 for atom4 spin 1)
 0.1064425
:DIS  :  CHARGE DISTANCE   ( 0.0059078 for atom6 spin 1)
 0.0013328
:DIS  :  CHARGE DISTANCE   ( 0.0092322 for atom6 spin 1)
 0.0015769
:DIS  :  CHARGE DISTANCE   ( 0.0092664 for atom6 spin 1)
 0.0015106
:DIS  :  CHARGE DISTANCE   ( 0.5478509 for atom4 spin 1)
 0.0466613
:DIS  :  CHARGE DISTANCE   ( 0.0078766 for atom6 spin 1)
 0.0014700
:DIS  :  CHARGE DISTANCE   ( 0.9814094 for atom4 spin 1)
 0.0939173
:DIS  :  CHARGE DISTANCE   ( 0.0070829 for atom6 spin 1)
 0.0015672
:DIS  :  CHARGE DISTANCE   ( 0.0411319 for atom4 spin 2)
 0.0053433
:DIS  :  CHARGE DISTANCE   ( 0.0072009 for atom6 spin 1)
 0.0014308
:DIS  :  CHARGE DISTANCE   ( 0.1357701 for atom4 spin 2)
 0.0150618

(3) magnetic moments are zero within spheres whereas there is
:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =-0.00010
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.3

(4) my case.inm
BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.005   mixing FACTOR for BROYD/PRATT scheme
1.00  1.00  PW and CLM-scaling factors
  8 idum, HISTORY

:MIX  :   MSEC3  REGULARIZATION: 2.50E-04  GREED: 0.005  Newton 1.000
with PRATT after 100 iterations
MIX  :   PRATT  REGULARIZATION: 2.50E-04  GREED: 0.005

Do you have any hints how to converge the calculations?

(ii) I am running the calculations with version 12.1. The runsp_c_lapw
script has been updated (debugged) in version 13.1 but SCF diverges in my
cases (thin and thicker films).

Does anybody experience similar problem?

Best regards,
Martin Gmitra
Uni Regensburg
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Re: [Wien] Convergence problem

[Peter Blaha]

The convergence should be better with a newer wien2k version.

And: maybe -cc 0.1 is too ambitious ?
What can you get so far (grep :DIS case.scf)
and is your gap stable: grep :GAP case.scf ?

Am 06.12.2014 10:20, schrieb Qasim Mahmood:


Dear F. Tran and P. Bala

I am using charge criteria (runsp_lapw -cc 0.1 -in1new 2 -i 200).
The Wien2k 11 version I am using. So please any idea? we are doing
calculations of transition metal doped aloys.

Thank you






*/









Mr.Qasim Mahmood
/*
*/Ph.D Schollar, PU,Lahore,Pakistan/*


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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] Convergence problem

[Laurence Marks]

You almost certainly need to run spin polarized, probably MSR1 (GREED 0.1),
TEMPS (room temp). The convergence is complicated for WC (& simple GGAs)
due to an electronic phase transition between sp & d occupation near the
fixed point.

___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Dec 28, 2014 10:47 AM, "Muhammad Sajjad"  wrote:

>  Dear Users
> I am running SCF calculation for Ni with lattice constant of 30 Bohr and
> using WC-GGA. The calculation is not converging even upto 100 iterations
> and more. To solve the problem I have performed following steps
>
>  switched to TEMPS = 0.005 from TETRA
> Changed MSR1 to PRATT
> changed mixing factor (increase and decrease from 0.2)
>
>  Thanking in advance.
>
>  Dr. Sajjad
>
>
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Re: [Wien] Convergence problem

[Laurence Marks]

Also, only 1 k-point (Gamma), an RMT and RKMax similar to what you use for
bulk Ni, particularly as I assume you are doing the calculation to get an
enthalpy of formation. You may have to use the mpi versions as it is
probably too large for a non-mpi run.

If you are doing WC+U (or -ineece) the U (or on-site hybrid) removes the
phase transition so convergence should be simple.

Straight WC is not a simple calculation because the physics for an isolated
Ni atom is wrong. With wrong physics there is in fact no guarantee that the
calculation will ever converge!

___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Dec 28, 2014 11:47 AM, "Laurence Marks"  wrote:

> You almost certainly need to run spin polarized, probably MSR1 (GREED
> 0.1), TEMPS (room temp). The convergence is complicated for WC (& simple
> GGAs) due to an electronic phase transition between sp & d occupation near
> the fixed point.
>
> ___
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Dec 28, 2014 10:47 AM, "Muhammad Sajjad"  wrote:
>
>>  Dear Users
>> I am running SCF calculation for Ni with lattice constant of 30 Bohr and
>> using WC-GGA. The calculation is not converging even upto 100 iterations
>> and more. To solve the problem I have performed following steps
>>
>>  switched to TEMPS = 0.005 from TETRA
>> Changed MSR1 to PRATT
>> changed mixing factor (increase and decrease from 0.2)
>>
>>  Thanking in advance.
>>
>>  Dr. Sajjad
>>
>>
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Re: [Wien] Convergence problem

[tran]

The calculation for an isolated atom with a code which uses periodic
boundary conditions (like WIEN2k) is not trivial. This is what I have done
recently for most atoms of the periodic table (excluding f-systems), and
for some of the transition-metal atoms this was extremely difficult to
achieve convergence.

A few hints (that I used):

1) It is important (and necessary depending on the atom) to reduce the
symmetry from cubic to, e.g., orthorhombic to be able to access the
electronic configuration with the lowest energy (this is the procedure
followed by several research groups like VASP for instance).
If necessary I can give more details about the case.struct that I used.

2) lapw0 requires a lot of memory, while lapw1 requires both
memory and time. To reduce computer time for lapw1, I was using
iterative digonalization (this was my command for all atoms):
runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI

3) For the Ni atom the magnetic moment should be 2:
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL =2.00238

4) I was using the default setting for mixer.

F. Tran

On Sun, 28 Dec 2014, Laurence Marks wrote:



Also, only 1 k-point (Gamma), an RMT and RKMax similar to what you use for
bulk Ni, particularly as I assume you are doing the calculation to get an
enthalpy of formation. You may have to use the mpi versions as it is
probably too large for a non-mpi run.

If you are doing WC+U (or -ineece) the U (or on-site hybrid) removes the
phase transition so convergence should be simple.

Straight WC is not a simple calculation because the physics for an isolated
Ni atom is wrong. With wrong physics there is in fact no guarantee that the
calculation will ever converge!

___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi

On Dec 28, 2014 11:47 AM, "Laurence Marks"  wrote:

  You almost certainly need to run spin polarized, probably MSR1
  (GREED 0.1), TEMPS (room temp). The convergence is complicated
  for WC (& simple GGAs) due to an electronic phase transition
  between sp & d occupation near the fixed point.

  ___
  Professor Laurence Marks
  Department of Materials Science and Engineering
  Northwestern University
  www.numis.northwestern.edu
  MURI4D.numis.northwestern.edu
  Co-Editor, Acta Cryst A
  "Research is to see what everybody else has seen, and to think
  what nobody else has thought"
  Albert Szent-Gyorgi

  On Dec 28, 2014 10:47 AM, "Muhammad Sajjad" 
  wrote:
Dear Users I am running SCF calculation for Ni with
lattice constant of 30 Bohr and using WC-GGA. The
calculation is not converging even upto 100
iterations and more. To solve the problem I have
performed following steps

switched to TEMPS = 0.005 from TETRA
Changed MSR1 to PRATT
changed mixing factor (increase and decrease from 0.2)

Thanking in advance. 

Dr. Sajjad


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Re: [Wien] Convergence problem

[Muhammad Sajjad]

Dear Prof. Marks and F. Tran
Thank you so much for your helpful suggestions. I was already doing the
spin polarization calculations. I have got the convergence by using
mixing factor 0.1, starting calculation with PRATT and then switched to
MSR1 after 7 cycles, and the command runsp_lapw -cc 0.1 -in1ef -i 150
The obtained magnetic moment was 2.9.

Dear Tran I would really appreciate if you share some more details about
case.struct file. It will definitely be helpful for me as well as for
others.

Kind Regards
Dr. Sajjad

On Mon, Dec 29, 2014 at 3:50 AM,  wrote:

> The calculation for an isolated atom with a code which uses periodic
> boundary conditions (like WIEN2k) is not trivial. This is what I have done
> recently for most atoms of the periodic table (excluding f-systems), and
> for some of the transition-metal atoms this was extremely difficult to
> achieve convergence.
>
> A few hints (that I used):
>
> 1) It is important (and necessary depending on the atom) to reduce the
> symmetry from cubic to, e.g., orthorhombic to be able to access the
> electronic configuration with the lowest energy (this is the procedure
> followed by several research groups like VASP for instance).
> If necessary I can give more details about the case.struct that I used.
>
> 2) lapw0 requires a lot of memory, while lapw1 requires both
> memory and time. To reduce computer time for lapw1, I was using
> iterative digonalization (this was my command for all atoms):
> runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI
>
> 3) For the Ni atom the magnetic moment should be 2:
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL =2.00238
>
> 4) I was using the default setting for mixer.
>
> F. Tran
>
>
> On Sun, 28 Dec 2014, Laurence Marks wrote:
>
>
>> Also, only 1 k-point (Gamma), an RMT and RKMax similar to what you use for
>> bulk Ni, particularly as I assume you are doing the calculation to get an
>> enthalpy of formation. You may have to use the mpi versions as it is
>> probably too large for a non-mpi run.
>>
>> If you are doing WC+U (or -ineece) the U (or on-site hybrid) removes the
>> phase transition so convergence should be simple.
>>
>> Straight WC is not a simple calculation because the physics for an
>> isolated
>> Ni atom is wrong. With wrong physics there is in fact no guarantee that
>> the
>> calculation will ever converge!
>>
>> ___
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>> MURI4D.numis.northwestern.edu
>> Co-Editor, Acta Cryst A
>> "Research is to see what everybody else has seen, and to think what nobody
>> else has thought"
>> Albert Szent-Gyorgi
>>
>> On Dec 28, 2014 11:47 AM, "Laurence Marks" 
>> wrote:
>>
>>   You almost certainly need to run spin polarized, probably MSR1
>>   (GREED 0.1), TEMPS (room temp). The convergence is complicated
>>   for WC (& simple GGAs) due to an electronic phase transition
>>   between sp & d occupation near the fixed point.
>>
>>   ___
>>   Professor Laurence Marks
>>   Department of Materials Science and Engineering
>>   Northwestern University
>>   www.numis.northwestern.edu
>>   MURI4D.numis.northwestern.edu
>>   Co-Editor, Acta Cryst A
>>   "Research is to see what everybody else has seen, and to think
>>   what nobody else has thought"
>>   Albert Szent-Gyorgi
>>
>>   On Dec 28, 2014 10:47 AM, "Muhammad Sajjad" 
>>   wrote:
>> Dear Users I am running SCF calculation for Ni with
>> lattice constant of 30 Bohr and using WC-GGA. The
>> calculation is not converging even upto 100
>> iterations and more. To solve the problem I have
>> performed following steps
>>
>> switched to TEMPS = 0.005 from TETRA
>> Changed MSR1 to PRATT
>> changed mixing factor (increase and decrease from 0.2)
>>
>> Thanking in advance.
>>
>> Dr. Sajjad
>>
>>
>>
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Re: [Wien] Convergence problem

[tran]

Hi,

The struct file that I used is attached. For my purpose, the size of
the unit cell was large enough to avoid spurious interactions between
neighbouring cells. Note that a, b and c are different in order to avoid
to high symmetry.

F. Tran

On Mon, 29 Dec 2014, Muhammad Sajjad wrote:


Dear Prof. Marks and F. TranThank you so much for your helpful suggestions. I 
was already doing the spin polarization calculations. I have got the convergence
by using
mixing factor 0.1, starting calculation with PRATT and then switched to MSR1 
after 7 cycles, and the command runsp_lapw -cc 0.1 -in1ef -i 150
The obtained magnetic moment was 2.9.

Dear Tran I would really appreciate if you share some more details about 
case.struct file. It will definitely be helpful for me as well as for others. 

Kind Regards
Dr. Sajjad

On Mon, Dec 29, 2014 at 3:50 AM,  wrote:
  The calculation for an isolated atom with a code which uses periodic
  boundary conditions (like WIEN2k) is not trivial. This is what I have done
  recently for most atoms of the periodic table (excluding f-systems), and
  for some of the transition-metal atoms this was extremely difficult to
  achieve convergence.

  A few hints (that I used):

  1) It is important (and necessary depending on the atom) to reduce the
  symmetry from cubic to, e.g., orthorhombic to be able to access the
  electronic configuration with the lowest energy (this is the procedure
  followed by several research groups like VASP for instance).
  If necessary I can give more details about the case.struct that I used.

  2) lapw0 requires a lot of memory, while lapw1 requires both
  memory and time. To reduce computer time for lapw1, I was using
  iterative digonalization (this was my command for all atoms):
  runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI

  3) For the Ni atom the magnetic moment should be 2:
  :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    2.00238

  4) I was using the default setting for mixer.

  F. Tran

  On Sun, 28 Dec 2014, Laurence Marks wrote:


Also, only 1 k-point (Gamma), an RMT and RKMax similar to what you 
use for
bulk Ni, particularly as I assume you are doing the calculation to 
get an
enthalpy of formation. You may have to use the mpi versions as it is
probably too large for a non-mpi run.

If you are doing WC+U (or -ineece) the U (or on-site hybrid) 
removes the
phase transition so convergence should be simple.

Straight WC is not a simple calculation because the physics for an 
isolated
Ni atom is wrong. With wrong physics there is in fact no guarantee 
that the
calculation will ever converge!

___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what 
nobody
else has thought"
Albert Szent-Gyorgi

On Dec 28, 2014 11:47 AM, "Laurence Marks" 
 wrote:

      You almost certainly need to run spin polarized, probably MSR1
      (GREED 0.1), TEMPS (room temp). The convergence is complicated
      for WC (& simple GGAs) due to an electronic phase transition
      between sp & d occupation near the fixed point.

      ___
      Professor Laurence Marks
      Department of Materials Science and Engineering
      Northwestern University
      www.numis.northwestern.edu
      MURI4D.numis.northwestern.edu
      Co-Editor, Acta Cryst A
      "Research is to see what everybody else has seen, and to think
      what nobody else has thought"
      Albert Szent-Gyorgi

      On Dec 28, 2014 10:47 AM, "Muhammad Sajjad" 

      wrote:
            Dear Users I am running SCF calculation for Ni with
            lattice constant of 30 Bohr and using WC-GGA. The
            calculation is not converging even upto 100
            iterations and more. To solve the problem I have
            performed following steps

switched to TEMPS = 0.005 from TETRA
Changed MSR1 to PRATT
changed mixing factor (increase and decrease from 0.2)

Thanking in advance. 

Dr. Sajjad



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Re: [Wien] Convergence problem

[Muhammad Sajjad]

Dear Tran
Thank you for your further help. I am also attaching here with the
structure file. Please let know the E0 values you calculated for Ni and Fe.
With me these values are -3040.43215615 and -2544.39535597 (in Ry)
respectively.

On Tue, Dec 30, 2014 at 4:52 AM,  wrote:

> Hi,
>
> The struct file that I used is attached. For my purpose, the size of
> the unit cell was large enough to avoid spurious interactions between
> neighbouring cells. Note that a, b and c are different in order to avoid
> to high symmetry.
>
> F. Tran
>
> On Mon, 29 Dec 2014, Muhammad Sajjad wrote:
>
>  Dear Prof. Marks and F. TranThank you so much for your helpful
>> suggestions. I was already doing the spin polarization calculations. I have
>> got the convergence
>>
>> by using
>> mixing factor 0.1, starting calculation with PRATT and then switched to
>> MSR1 after 7 cycles, and the command runsp_lapw -cc 0.1 -in1ef -i 150
>> The obtained magnetic moment was 2.9.
>>
>> Dear Tran I would really appreciate if you share some more details about
>> case.struct file. It will definitely be helpful for me as well as for
>> others.
>>
>> Kind Regards
>> Dr. Sajjad
>>
>> On Mon, Dec 29, 2014 at 3:50 AM,  wrote:
>>   The calculation for an isolated atom with a code which uses periodic
>>   boundary conditions (like WIEN2k) is not trivial. This is what I
>> have done
>>   recently for most atoms of the periodic table (excluding
>> f-systems), and
>>   for some of the transition-metal atoms this was extremely difficult
>> to
>>   achieve convergence.
>>
>>   A few hints (that I used):
>>
>>   1) It is important (and necessary depending on the atom) to reduce
>> the
>>   symmetry from cubic to, e.g., orthorhombic to be able to access the
>>   electronic configuration with the lowest energy (this is the
>> procedure
>>   followed by several research groups like VASP for instance).
>>   If necessary I can give more details about the case.struct that I
>> used.
>>
>>   2) lapw0 requires a lot of memory, while lapw1 requires both
>>   memory and time. To reduce computer time for lapw1, I was using
>>   iterative digonalization (this was my command for all atoms):
>>   runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI
>>
>>   3) For the Ni atom the magnetic moment should be 2:
>>   :MMTOT:  SPIN MAGNETIC MOMENT IN CELL =2.00238
>>
>>   4) I was using the default setting for mixer.
>>
>>   F. Tran
>>
>>   On Sun, 28 Dec 2014, Laurence Marks wrote:
>>
>>
>> Also, only 1 k-point (Gamma), an RMT and RKMax similar to
>> what you use for
>> bulk Ni, particularly as I assume you are doing the
>> calculation to get an
>> enthalpy of formation. You may have to use the mpi versions
>> as it is
>> probably too large for a non-mpi run.
>>
>> If you are doing WC+U (or -ineece) the U (or on-site hybrid)
>> removes the
>> phase transition so convergence should be simple.
>>
>> Straight WC is not a simple calculation because the physics
>> for an isolated
>> Ni atom is wrong. With wrong physics there is in fact no
>> guarantee that the
>> calculation will ever converge!
>>
>> ___
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>> MURI4D.numis.northwestern.edu
>> Co-Editor, Acta Cryst A
>> "Research is to see what everybody else has seen, and to
>> think what nobody
>> else has thought"
>> Albert Szent-Gyorgi
>>
>> On Dec 28, 2014 11:47 AM, "Laurence Marks" <
>> l-ma...@northwestern.edu> wrote:
>>
>>   You almost certainly need to run spin polarized,
>> probably MSR1
>>   (GREED 0.1), TEMPS (room temp). The convergence is
>> complicated
>>   for WC (& simple GGAs) due to an electronic phase
>> transition
>>   between sp & d occupation near the fixed point.
>>
>>   ___
>>   Professor Laurence Marks
>>   Department of Materials Science and Engineering
>>   Northwestern University
>>   www.numis.northwestern.edu
>>   MURI4D.numis.northwestern.edu
>>   Co-Editor, Acta Cryst A
>>   "Research is to see what everybody else has seen, and
>> to think
>>   what nobody else has thought"
>>   Albert Szent-Gyorgi
>>
>>   On Dec 28, 2014 10:47 AM, "Muhammad Sajjad" <
>> sajja...@gmail.com>
>>   wrote:
>> Dear Users I am running SCF calculation for Ni
>> with
>> lattice constant of 30 Bohr and using WC-GGA. The
>>   

Re: [Wien] Convergence problem

[tran]

From the total energies it's difficult to say. It's better to

compare the cohesive energies. My cohesive energies for Fe and Ni
with the WC functional are 5.54 and 5.38 eV/atom, respectively, with
an error bar of 0.05 eV/atom maximum. In this paper you can find
PBE cohesive energies calculated with the VASP code (my PBE values
agree very well with them):
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.214102

You have to know which error is acceptable for your purposes.


On Thu, 1 Jan 2015, Muhammad Sajjad wrote:


Dear Tran Thank you for your further help. I am also attaching here with the 
structure file. Please let know the E0 values you calculated for Ni and Fe. 
With me
these values are -3040.43215615 and -2544.39535597 (in Ry) respectively.

On Tue, Dec 30, 2014 at 4:52 AM,  wrote:
  Hi,

  The struct file that I used is attached. For my purpose, the size of
  the unit cell was large enough to avoid spurious interactions between
  neighbouring cells. Note that a, b and c are different in order to avoid
  to high symmetry.

  F. Tran

  On Mon, 29 Dec 2014, Muhammad Sajjad wrote:

Dear Prof. Marks and F. TranThank you so much for your helpful 
suggestions. I was already doing the spin polarization calculations. I
have got the convergence
by using
mixing factor 0.1, starting calculation with PRATT and then 
switched to MSR1 after 7 cycles, and the command runsp_lapw -cc 0.1
-in1ef -i 150
The obtained magnetic moment was 2.9.

Dear Tran I would really appreciate if you share some more details 
about case.struct file. It will definitely be helpful for me as well
as for others. 

Kind Regards
Dr. Sajjad

On Mon, Dec 29, 2014 at 3:50 AM,  wrote:
      The calculation for an isolated atom with a code which uses 
periodic
      boundary conditions (like WIEN2k) is not trivial. This is 
what I have done
      recently for most atoms of the periodic table (excluding 
f-systems), and
      for some of the transition-metal atoms this was extremely 
difficult to
      achieve convergence.

      A few hints (that I used):

      1) It is important (and necessary depending on the atom) to 
reduce the
      symmetry from cubic to, e.g., orthorhombic to be able to 
access the
      electronic configuration with the lowest energy (this is the 
procedure
      followed by several research groups like VASP for instance).
      If necessary I can give more details about the case.struct 
that I used.

      2) lapw0 requires a lot of memory, while lapw1 requires both
      memory and time. To reduce computer time for lapw1, I was 
using
      iterative digonalization (this was my command for all atoms):
      runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI

      3) For the Ni atom the magnetic moment should be 2:
      :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    2.00238

      4) I was using the default setting for mixer.

      F. Tran

      On Sun, 28 Dec 2014, Laurence Marks wrote:


            Also, only 1 k-point (Gamma), an RMT and RKMax similar 
to what you use for
            bulk Ni, particularly as I assume you are doing the 
calculation to get an
            enthalpy of formation. You may have to use the mpi 
versions as it is
            probably too large for a non-mpi run.

            If you are doing WC+U (or -ineece) the U (or on-site 
hybrid) removes the
            phase transition so convergence should be simple.

            Straight WC is not a simple calculation because the 
physics for an isolated
            Ni atom is wrong. With wrong physics there is in fact 
no guarantee that the
            calculation will ever converge!

            ___
            Professor Laurence Marks
            Department of Materials Science and Engineering
            Northwestern University
            www.numis.northwestern.edu
            MURI4D.numis.northwestern.edu
            Co-Editor, Acta Cryst A
            "Research is to see what everybody else has seen, and 
to think what nobody
            else has thought"
            Albert Szent-Gyorgi

            On Dec 28, 2014 11:47 AM, "Laurence Marks" 
 wrote:

                  You almost certainly need to run spin polarized, 
probably MSR1
                  (GREED 0.1), TEMPS (room temp). The convergence 
is complicated
                  for 

Re: [Wien] Convergence problem

[Fecher, Gerhard]

Maybe this paper also helps

K. Lejaeghere, V. Van Speybroeck G. Van Oost, and S. Cottenier
Error Estimates for Solid-State Density-Functional
Theory Predictions: An Overview by Means of the
Ground-State Elemental Crystals
Critical Reviews in Solid State and Materials Sciences, 39:1–24, 2014
DOI: 10.1080/10408436.2013.772503

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 
t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Donnerstag, 1. Januar 2015 21:36
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence problem

>From the total energies it's difficult to say. It's better to
compare the cohesive energies. My cohesive energies for Fe and Ni
with the WC functional are 5.54 and 5.38 eV/atom, respectively, with
an error bar of 0.05 eV/atom maximum. In this paper you can find
PBE cohesive energies calculated with the VASP code (my PBE values
agree very well with them):
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.214102

You have to know which error is acceptable for your purposes.


On Thu, 1 Jan 2015, Muhammad Sajjad wrote:

> Dear Tran Thank you for your further help. I am also attaching here with the 
> structure file. Please let know the E0 values you calculated for Ni and Fe. 
> With me
> these values are -3040.43215615 and -2544.39535597 (in Ry) respectively.
>
> On Tue, Dec 30, 2014 at 4:52 AM,  wrote:
>   Hi,
>
>   The struct file that I used is attached. For my purpose, the size of
>   the unit cell was large enough to avoid spurious interactions between
>   neighbouring cells. Note that a, b and c are different in order to avoid
>   to high symmetry.
>
>   F. Tran
>
>   On Mon, 29 Dec 2014, Muhammad Sajjad wrote:
>
> Dear Prof. Marks and F. TranThank you so much for your helpful 
> suggestions. I was already doing the spin polarization calculations. I
> have got the convergence
> by using
> mixing factor 0.1, starting calculation with PRATT and then 
> switched to MSR1 after 7 cycles, and the command runsp_lapw -cc 0.1
> -in1ef -i 150
> The obtained magnetic moment was 2.9.
>
> Dear Tran I would really appreciate if you share some more 
> details about case.struct file. It will definitely be helpful for me as well
> as for others.
>
> Kind Regards
> Dr. Sajjad
>
> On Mon, Dec 29, 2014 at 3:50 AM,  
> wrote:
>   The calculation for an isolated atom with a code which uses 
> periodic
>   boundary conditions (like WIEN2k) is not trivial. This is 
> what I have done
>   recently for most atoms of the periodic table (excluding 
> f-systems), and
>   for some of the transition-metal atoms this was extremely 
> difficult to
>   achieve convergence.
>
>   A few hints (that I used):
>
>   1) It is important (and necessary depending on the atom) to 
> reduce the
>   symmetry from cubic to, e.g., orthorhombic to be able to 
> access the
>   electronic configuration with the lowest energy (this is 
> the procedure
>   followed by several research groups like VASP for instance).
>   If necessary I can give more details about the case.struct 
> that I used.
>
>   2) lapw0 requires a lot of memory, while lapw1 requires both
>   memory and time. To reduce computer time for lapw1, I was 
> using
>   iterative digonalization (this was my command for all 
> atoms):
>   runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI
>
>   3) For the Ni atom the magnetic moment should be 2:
>   :MMTOT:  SPIN MAGNETIC MOMENT IN CELL =2.00238
>
>   4) I was using the default setting for mixer.
>
>   F. Tran
>
>   On Sun, 28 Dec 2014, Laurence Marks wrote:
>
>
> Also, only 1 k-point (Gamma), an RMT and RKMax 
> similar to what you use for
> bulk Ni, particularly as I assume you are doing the 
> calculation to ge

Re: [Wien] Convergence problem

[Muhammad Sajjad]

Dear Tran and F. Gerhard
Many thanks for your help. With me the Cohesive Energies for NI and Fe are
5.53 eV/atom and 5.92eV/atom

On Thu, Jan 1, 2015 at 3:36 PM,  wrote:

> From the total energies it's difficult to say. It's better to
> compare the cohesive energies. My cohesive energies for Fe and Ni
> with the WC functional are 5.54 and 5.38 eV/atom, respectively, with
> an error bar of 0.05 eV/atom maximum. In this paper you can find
> PBE cohesive energies calculated with the VASP code (my PBE values
> agree very well with them):
> http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.214102
>
> You have to know which error is acceptable for your purposes.
>
>
>
> On Thu, 1 Jan 2015, Muhammad Sajjad wrote:
>
>  Dear Tran Thank you for your further help. I am also attaching here with
>> the structure file. Please let know the E0 values you calculated for Ni and
>> Fe. With me
>> these values are -3040.43215615 and -2544.39535597 (in Ry) respectively.
>>
>> On Tue, Dec 30, 2014 at 4:52 AM,  wrote:
>>   Hi,
>>
>>   The struct file that I used is attached. For my purpose, the size of
>>   the unit cell was large enough to avoid spurious interactions
>> between
>>   neighbouring cells. Note that a, b and c are different in order to
>> avoid
>>   to high symmetry.
>>
>>   F. Tran
>>
>>   On Mon, 29 Dec 2014, Muhammad Sajjad wrote:
>>
>> Dear Prof. Marks and F. TranThank you so much for your
>> helpful suggestions. I was already doing the spin polarization
>> calculations. I
>> have got the convergence
>> by using
>> mixing factor 0.1, starting calculation with PRATT and then
>> switched to MSR1 after 7 cycles, and the command runsp_lapw -cc 0.1
>> -in1ef -i 150
>> The obtained magnetic moment was 2.9.
>>
>> Dear Tran I would really appreciate if you share some more
>> details about case.struct file. It will definitely be helpful for me as well
>> as for others.
>>
>> Kind Regards
>> Dr. Sajjad
>>
>> On Mon, Dec 29, 2014 at 3:50 AM, 
>> wrote:
>>   The calculation for an isolated atom with a code which
>> uses periodic
>>   boundary conditions (like WIEN2k) is not trivial. This
>> is what I have done
>>   recently for most atoms of the periodic table
>> (excluding f-systems), and
>>   for some of the transition-metal atoms this was
>> extremely difficult to
>>   achieve convergence.
>>
>>   A few hints (that I used):
>>
>>   1) It is important (and necessary depending on the
>> atom) to reduce the
>>   symmetry from cubic to, e.g., orthorhombic to be able
>> to access the
>>   electronic configuration with the lowest energy (this
>> is the procedure
>>   followed by several research groups like VASP for
>> instance).
>>   If necessary I can give more details about the
>> case.struct that I used.
>>
>>   2) lapw0 requires a lot of memory, while lapw1 requires
>> both
>>   memory and time. To reduce computer time for lapw1, I
>> was using
>>   iterative digonalization (this was my command for all
>> atoms):
>>   runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI
>>
>>   3) For the Ni atom the magnetic moment should be 2:
>>   :MMTOT:  SPIN MAGNETIC MOMENT IN CELL =2.00238
>>
>>   4) I was using the default setting for mixer.
>>
>>   F. Tran
>>
>>   On Sun, 28 Dec 2014, Laurence Marks wrote:
>>
>>
>> Also, only 1 k-point (Gamma), an RMT and RKMax
>> similar to what you use for
>> bulk Ni, particularly as I assume you are doing
>> the calculation to get an
>> enthalpy of formation. You may have to use the
>> mpi versions as it is
>> probably too large for a non-mpi run.
>>
>> If you are doing WC+U (or -ineece) the U (or
>> on-site hybrid) removes the
>> phase transition so convergence should be simple.
>>
>> Straight WC is not a simple calculation because
>> the physics for an isolated
>> Ni atom is wrong. With wrong physics there is in
>> fact no guarantee that the
>> calculation will ever converge!
>>
>> ___
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>> MURI4D.numis.northwestern.edu
>> Co-Editor, Acta Cryst A
>> 

Re: [Wien] convergence problem :: runsp_c_lapw

[Laurence Marks]

Why did you change case.inm away from the defaults?

a) Set the greed to 0.2 not 0.005. As I have said before, this does
not do what you think it does and concepts such as "reduce the mixing
factor if it does not converge" are wrong. Yes, wrong. Very wrong.
Completely wrong. Always wrong. To understand more please read Journal
of Chemical Theory and Computation 9 (2013) 2786.

b) Use MSR1, and in extreme cases perhaps MSEC3. Do not use BROYD.
Perhaps reduce the greed to 0.1, almost never less than this.

A little explanation. The factor of "0.005" is called the mixing
greed.in the spirit of algorithm greed (e.g.
http://en.wikipedia.org/wiki/Greedy_algorithm). If it is too large the
self-consistent iterations can become unstable. However, you rarely
need to deal with this and the mixer does. If you set it too a small
value (which you did) you are making the algorithm take such tiny
steps that it can starve to death. The code "honors" the user setting
of a very small value (at least in 12.1) under the assumption that the
user knows what he/she is doing.

On Thu, Apr 24, 2014 at 5:25 AM, Martin Gmitra  wrote:
> Dear Wien2k users,
>
> I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so
> -eece
> My problem is two fold:
>
> (i) SCF calculations successfully converged for thin films (9 atomic units)
> and bulk systems. I do have a problem to converge a thicker film (11 atomic
> units) even TEMP broadening of 0.02 is used. The observations after 800
> iterations are following:
>
> (1) fermi energy is jumping (roughly) between two values
> :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
> :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
> :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
> :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
> :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
> :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
> :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505
> :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505
>
> (2) charge distance non uniformly oscillates between 0.1 and 0.001
> :DIS  :  CHARGE DISTANCE   ( 1.1067771 for atom4 spin 1)
> 0.1064425
> :DIS  :  CHARGE DISTANCE   ( 0.0059078 for atom6 spin 1)
> 0.0013328
> :DIS  :  CHARGE DISTANCE   ( 0.0092322 for atom6 spin 1)
> 0.0015769
> :DIS  :  CHARGE DISTANCE   ( 0.0092664 for atom6 spin 1)
> 0.0015106
> :DIS  :  CHARGE DISTANCE   ( 0.5478509 for atom4 spin 1)
> 0.0466613
> :DIS  :  CHARGE DISTANCE   ( 0.0078766 for atom6 spin 1)
> 0.0014700
> :DIS  :  CHARGE DISTANCE   ( 0.9814094 for atom4 spin 1)
> 0.0939173
> :DIS  :  CHARGE DISTANCE   ( 0.0070829 for atom6 spin 1)
> 0.0015672
> :DIS  :  CHARGE DISTANCE   ( 0.0411319 for atom4 spin 2)
> 0.0053433
> :DIS  :  CHARGE DISTANCE   ( 0.0072009 for atom6 spin 1)
> 0.0014308
> :DIS  :  CHARGE DISTANCE   ( 0.1357701 for atom4 spin 2)
> 0.0150618
>
> (3) magnetic moments are zero within spheres whereas there is
> :MMTOT: SPIN MAGNETIC MOMENT IN CELL   =-0.00010
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.3
>
> (4) my case.inm
> BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
> 0.005   mixing FACTOR for BROYD/PRATT scheme
> 1.00  1.00  PW and CLM-scaling factors
>   8 idum, HISTORY
>
> :MIX  :   MSEC3  REGULARIZATION: 2.50E-04  GREED: 0.005  Newton 1.000
> with PRATT after 100 iterations
> MIX  :   PRATT  REGULARIZATION: 2.50E-04  GREED: 0.005
>
> Do you have any hints how to converge the calculations?
>
> (ii) I am running the calculations with version 12.1. The runsp_c_lapw
> script has been updated (debugged) in version 13.1 but SCF diverges in my
> cases (thin and thicker films).
>
> Does anybody experience similar problem?
>
> Best regards,
> Martin Gmitra
> Uni Regensburg
>
>
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] convergence problem :: runsp_c_lapw

[Luis Ogando]

Dear Prof. Marks,

   Just a quick question: if someone reduce the greed to a very low value
but go back to the default values in case.inm for the last iterations, is
it safe ?
   All the best,
   Luis


2014-04-24 9:15 GMT-03:00 Laurence Marks :

> Why did you change case.inm away from the defaults?
>
> a) Set the greed to 0.2 not 0.005. As I have said before, this does
> not do what you think it does and concepts such as "reduce the mixing
> factor if it does not converge" are wrong. Yes, wrong. Very wrong.
> Completely wrong. Always wrong. To understand more please read Journal
> of Chemical Theory and Computation 9 (2013) 2786.
>
> b) Use MSR1, and in extreme cases perhaps MSEC3. Do not use BROYD.
> Perhaps reduce the greed to 0.1, almost never less than this.
>
> A little explanation. The factor of "0.005" is called the mixing
> greed.in the spirit of algorithm greed (e.g.
> http://en.wikipedia.org/wiki/Greedy_algorithm). If it is too large the
> self-consistent iterations can become unstable. However, you rarely
> need to deal with this and the mixer does. If you set it too a small
> value (which you did) you are making the algorithm take such tiny
> steps that it can starve to death. The code "honors" the user setting
> of a very small value (at least in 12.1) under the assumption that the
> user knows what he/she is doing.
>
> On Thu, Apr 24, 2014 at 5:25 AM, Martin Gmitra 
> wrote:
> > Dear Wien2k users,
> >
> > I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so
> > -eece
> > My problem is two fold:
> >
> > (i) SCF calculations successfully converged for thin films (9 atomic
> units)
> > and bulk systems. I do have a problem to converge a thicker film (11
> atomic
> > units) even TEMP broadening of 0.02 is used. The observations after 800
> > iterations are following:
> >
> > (1) fermi energy is jumping (roughly) between two values
> > :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
> > :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
> > :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
> > :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
> > :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
> > :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
> > :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505
> > :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505
> >
> > (2) charge distance non uniformly oscillates between 0.1 and 0.001
> > :DIS  :  CHARGE DISTANCE   ( 1.1067771 for atom4 spin 1)
> > 0.1064425
> > :DIS  :  CHARGE DISTANCE   ( 0.0059078 for atom6 spin 1)
> > 0.0013328
> > :DIS  :  CHARGE DISTANCE   ( 0.0092322 for atom6 spin 1)
> > 0.0015769
> > :DIS  :  CHARGE DISTANCE   ( 0.0092664 for atom6 spin 1)
> > 0.0015106
> > :DIS  :  CHARGE DISTANCE   ( 0.5478509 for atom4 spin 1)
> > 0.0466613
> > :DIS  :  CHARGE DISTANCE   ( 0.0078766 for atom6 spin 1)
> > 0.0014700
> > :DIS  :  CHARGE DISTANCE   ( 0.9814094 for atom4 spin 1)
> > 0.0939173
> > :DIS  :  CHARGE DISTANCE   ( 0.0070829 for atom6 spin 1)
> > 0.0015672
> > :DIS  :  CHARGE DISTANCE   ( 0.0411319 for atom4 spin 2)
> > 0.0053433
> > :DIS  :  CHARGE DISTANCE   ( 0.0072009 for atom6 spin 1)
> > 0.0014308
> > :DIS  :  CHARGE DISTANCE   ( 0.1357701 for atom4 spin 2)
> > 0.0150618
> >
> > (3) magnetic moments are zero within spheres whereas there is
> > :MMTOT: SPIN MAGNETIC MOMENT IN CELL   =-0.00010
> > :MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.3
> >
> > (4) my case.inm
> > BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
> > 0.005   mixing FACTOR for BROYD/PRATT scheme
> > 1.00  1.00  PW and CLM-scaling factors
> >   8 idum, HISTORY
> >
> > :MIX  :   MSEC3  REGULARIZATION: 2.50E-04  GREED: 0.005  Newton 1.000
> > with PRATT after 100 iterations
> > MIX  :   PRATT  REGULARIZATION: 2.50E-04  GREED: 0.005
> >
> > Do you have any hints how to converge the calculations?
> >
> > (ii) I am running the calculations with version 12.1. The runsp_c_lapw
> > script has been updated (debugged) in version 13.1 but SCF diverges in my
> > cases (thin and thicker films).
> >
> > Does anybody experience similar problem?
> >
> > Best regards,
> > Martin Gmitra
> > Uni Regensburg
> >
> >
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.

Re: [Wien] convergence problem :: runsp_c_lapw

[Laurence Marks]

It is safe, although it may not be efficient to do this. I would
recommend changing it to 0.2 and doing "echo 0.05 > .msec" to give the
algorithm a slight push if it has stagnated.

N.B., in the case sent pure PRATT mixing was being used for some
reason, so this won't matter.

On Thu, Apr 24, 2014 at 9:25 AM, Luis Ogando  wrote:
> Dear Prof. Marks,
>
>Just a quick question: if someone reduce the greed to a very low value
> but go back to the default values in case.inm for the last iterations, is it
> safe ?
>All the best,
>Luis
>
>
> 2014-04-24 9:15 GMT-03:00 Laurence Marks :
>>
>> Why did you change case.inm away from the defaults?
>>
>> a) Set the greed to 0.2 not 0.005. As I have said before, this does
>> not do what you think it does and concepts such as "reduce the mixing
>> factor if it does not converge" are wrong. Yes, wrong. Very wrong.
>> Completely wrong. Always wrong. To understand more please read Journal
>> of Chemical Theory and Computation 9 (2013) 2786.
>>
>> b) Use MSR1, and in extreme cases perhaps MSEC3. Do not use BROYD.
>> Perhaps reduce the greed to 0.1, almost never less than this.
>>
>> A little explanation. The factor of "0.005" is called the mixing
>> greed.in the spirit of algorithm greed (e.g.
>> http://en.wikipedia.org/wiki/Greedy_algorithm). If it is too large the
>> self-consistent iterations can become unstable. However, you rarely
>> need to deal with this and the mixer does. If you set it too a small
>> value (which you did) you are making the algorithm take such tiny
>> steps that it can starve to death. The code "honors" the user setting
>> of a very small value (at least in 12.1) under the assumption that the
>> user knows what he/she is doing.
>>
>> On Thu, Apr 24, 2014 at 5:25 AM, Martin Gmitra 
>> wrote:
>> > Dear Wien2k users,
>> >
>> > I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so
>> > -eece
>> > My problem is two fold:
>> >
>> > (i) SCF calculations successfully converged for thin films (9 atomic
>> > units)
>> > and bulk systems. I do have a problem to converge a thicker film (11
>> > atomic
>> > units) even TEMP broadening of 0.02 is used. The observations after 800
>> > iterations are following:
>> >
>> > (1) fermi energy is jumping (roughly) between two values
>> > :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
>> > :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
>> > :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
>> > :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
>> > :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
>> > :FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
>> > :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505
>> > :FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505
>> >
>> > (2) charge distance non uniformly oscillates between 0.1 and 0.001
>> > :DIS  :  CHARGE DISTANCE   ( 1.1067771 for atom4 spin 1)
>> > 0.1064425
>> > :DIS  :  CHARGE DISTANCE   ( 0.0059078 for atom6 spin 1)
>> > 0.0013328
>> > :DIS  :  CHARGE DISTANCE   ( 0.0092322 for atom6 spin 1)
>> > 0.0015769
>> > :DIS  :  CHARGE DISTANCE   ( 0.0092664 for atom6 spin 1)
>> > 0.0015106
>> > :DIS  :  CHARGE DISTANCE   ( 0.5478509 for atom4 spin 1)
>> > 0.0466613
>> > :DIS  :  CHARGE DISTANCE   ( 0.0078766 for atom6 spin 1)
>> > 0.0014700
>> > :DIS  :  CHARGE DISTANCE   ( 0.9814094 for atom4 spin 1)
>> > 0.0939173
>> > :DIS  :  CHARGE DISTANCE   ( 0.0070829 for atom6 spin 1)
>> > 0.0015672
>> > :DIS  :  CHARGE DISTANCE   ( 0.0411319 for atom4 spin 2)
>> > 0.0053433
>> > :DIS  :  CHARGE DISTANCE   ( 0.0072009 for atom6 spin 1)
>> > 0.0014308
>> > :DIS  :  CHARGE DISTANCE   ( 0.1357701 for atom4 spin 2)
>> > 0.0150618
>> >
>> > (3) magnetic moments are zero within spheres whereas there is
>> > :MMTOT: SPIN MAGNETIC MOMENT IN CELL   =-0.00010
>> > :MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.3
>> >
>> > (4) my case.inm
>> > BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e),
>> > norm)
>> > 0.005   mixing FACTOR for BROYD/PRATT scheme
>> > 1.00  1.00  PW and CLM-scaling factors
>> >   8 idum, HISTORY
>> >
>> > :MIX  :   MSEC3  REGULARIZATION: 2.50E-04  GREED: 0.005  Newton 1.000
>> > with PRATT after 100 iterations
>> > MIX  :   PRATT  REGULARIZATION: 2.50E-04  GREED: 0.005
>> >
>> > Do you have any hints how to converge the calculations?
>> >
>> > (ii) I am running the calculations with version 12.1. The runsp_c_lapw
>> > script has been updated (debugged) in version 13.1 but SCF diverges in
>> > my
>> > cases (thin and thicker films).
>> >
>> > Does anybody experience similar problem?
>> >
>> > Best regards,
>> > Martin Gmitra
>> > Uni Regensburg
>> >
>> >
>> >
>>
>>
>>
>> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu 1-847-491-3996
>> "Research is to see what everybody else

Re: [Wien] convergence problem :: runsp_c_lapw

[Peter Blaha]

The reason for your problems has nothing to do with "mixing".

Your :DIS s already quite small, but how can :FER change from
one iteration to the next  by 1 Ry ???

Most likely there must be other reasons like some ghostbands appear,
the fermi-energy deterination did not work out correctly, 
states felt below EMIN, the number of electrons is ne. sum of nuclear
charges, ...

Check :NEC01Was it (almost) the same in all iterations ?
Check :ENE   any warnings ... ???

Look and "count" your states in the scf file, when your EF=-0.7 Ry
and compare it with an iteration where EF is "normal".

In order to do this, you should "understand" your low lying states
(can be found from the E-parameters in the scf-file and the multiplicity
of the corresponding atom. As  short example: Suppose you find for your first
atom (a Ti) a low E-s parameter near -4.0 Ry and MULT=4 for the first atom, so 
you
should find 4 eigenvalues around -4Ry (eg. the Ti 3s). Similarly, Ti should also
3p semicore states, eg. near -2.5 Ry, thus you should find 12 eigenvalues around
that energy. 

Hope this helps, otherwise I need 2 iterations of the scf file where
those EF changes happen.

PS: If you see such problems it could mean that you should start over, since 
such a density
will NEVER converge.

Am 24.04.2014 12:25, schrieb Martin Gmitra:

Dear Wien2k users,

I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so -eece
My problem is two fold:

(i) SCF calculations successfully converged for thin films (9 atomic units) and 
bulk systems. I do have a problem to converge a thicker film (11 atomic units) 
even TEMP
broadening of 0.02 is used. The observations after 800 iterations are following:

(1) fermi energy is jumping (roughly) between two values
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505

(2) charge distance non uniformly oscillates between 0.1 and 0.001
:DIS  :  CHARGE DISTANCE   ( 1.1067771 for atom4 spin 1)  0.1064425
:DIS  :  CHARGE DISTANCE   ( 0.0059078 for atom6 spin 1)  0.0013328
:DIS  :  CHARGE DISTANCE   ( 0.0092322 for atom6 spin 1)  0.0015769
:DIS  :  CHARGE DISTANCE   ( 0.0092664 for atom6 spin 1)  0.0015106
:DIS  :  CHARGE DISTANCE   ( 0.5478509 for atom4 spin 1)  0.0466613
:DIS  :  CHARGE DISTANCE   ( 0.0078766 for atom6 spin 1)  0.0014700
:DIS  :  CHARGE DISTANCE   ( 0.9814094 for atom4 spin 1)  0.0939173
:DIS  :  CHARGE DISTANCE   ( 0.0070829 for atom6 spin 1)  0.0015672
:DIS  :  CHARGE DISTANCE   ( 0.0411319 for atom4 spin 2)  0.0053433
:DIS  :  CHARGE DISTANCE   ( 0.0072009 for atom6 spin 1)  0.0014308
:DIS  :  CHARGE DISTANCE   ( 0.1357701 for atom4 spin 2)  0.0150618

(3) magnetic moments are zero within spheres whereas there is
:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =-0.00010
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.3

(4) my case.inm
BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.005   mixing FACTOR for BROYD/PRATT scheme
1.00  1.00  PW and CLM-scaling factors
  8 idum, HISTORY

:MIX  :   MSEC3  REGULARIZATION: 2.50E-04  GREED: 0.005  Newton 1.000
with PRATT after 100 iterations
MIX  :   PRATT  REGULARIZATION: 2.50E-04  GREED: 0.005

Do you have any hints how to converge the calculations?

(ii) I am running the calculations with version 12.1. The runsp_c_lapw script 
has been updated (debugged) in version 13.1 but SCF diverges in my cases (thin 
and thicker films).

Does anybody experience similar problem?

Best regards,
Martin Gmitra
Uni Regensburg





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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
-
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Re: [Wien] convergence problem :: runsp_c_lapw

[Peter Blaha]

Looking on your case.scf file it is rather clear that NOTHING is 
correct. I'll illustrate some of my "analysis" for pedagogical reasons, 
which is hopefully helpful also for others. One should really try to 
"READ AND UNDERSTAND" every single number in this scf file and CHECK THE 
NUMBERS IF THEY ARE PLAUSIBLE.


I can see that you have 12 Sm atoms in your structure (and many B) and:

 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Sm1
:e__0001: OVERALL ENERGY PARAMETER IS0.2490
  OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)=0.2490
 APW+lo
:E0_0001: E( 0)=   -2.4678   E(BOTTOM)=   -2.861   E(TOP)=   -2.074  4 
5   170

 LOCAL ORBITAL
:E1_0001: E( 1)=   -0.9351   E(BOTTOM)=   -1.621   E(TOP)=   -0.249  3 
4   166

 APW+lo
:E1_0001: E( 1)=0.2490
 LOCAL ORBITAL
:E3_0001: E( 3)=0.5504   E(BOTTOM)=0.402   E(TOP)=0.698  0 
1   129

 APW+lo
:E2_0001: E( 2)=0.2490   E(BOTTOM)=0.080   E(TOP)= -200.000  2 
-197

 APW+lo


This tells me that you should find 12 Sm-s eigenvalues around -2.5 and 
12*3=36 Sm-p eigenvalues around -0.9.
The eigenvalue list contains those eigenvalues, but in addition there 
are 11 eigenvalues around -0.6 
EIG1:  -2.4155326   -2.4155314   -2.3843317   -2.3843304 
-2.3748427
:EIG6:  -2.3748415   -2.3568118   -2.3564927   -2.3147676 
-2.3147673
:EIG00011:  -2.3078123   -2.3078121   -0.9883348   -0.9883193 
-0.9555305
:EIG00016:  -0.9555160   -0.9418705   -0.9418570   -0.9325269 
-0.9289614
:EIG00021:  -0.9289614   -0.9289544   -0.9289544   -0.9212251 
-0.8957374
:EIG00026:  -0.8955851   -0.8950323   -0.8950323   -0.8950244 
-0.8950244
:EIG00031:  -0.8880392   -0.8880392   -0.8880351   -0.8880351 
-0.8808041
:EIG00036:  -0.8805569   -0.8675999   -0.8675999   -0.8660532 
-0.8660532
:EIG00041:  -0.8348295   -0.8348295   -0.8348283   -0.8348283 
-0.8270829
:EIG00046:  -0.8270829   -0.8270757   -0.8270757   -0.6746033 
-0.6745923


:EIG00051:  -0.6567444   -0.6566515   -0.6452657   -0.6423593 
-0.6375798
:EIG00056:  -0.6304925   -0.6218711   -0.6121139   -0.6048921 
-0.2962034
:EIG00061:  -0.2957519   -0.2755786   -0.2622561   -0.2468627 
-0.2260104


From where should they be ?  B states are not at this energy and 11 
states are immediately suspicious ???


These must be "wrong" (ghostband) states.
PS: This "counting" works of course only for the deep lying semicore 
states. You cannot do the same thing for the "real valence" states 
(closer to EF)

---

Also the analysis of scf2 shows:
:POS001: ATOM   -1 POSITION = 0.0 0.0 0.15275  MULTIPLICITY = 2 
 ZZ= 62.000  Sm1


   LMMAX 10
   LM=   0 0  1 0  2 0  3 0  4 0  4 4  5 0  5 4  6 0  6 4

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 = 7.325388
:PCS001: PARTIAL CHARGES SPHERE =  1 
S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL001: 0.9850 2.6885 0.0999 3.5516 0.8947 1.7937 0. 0.0164 0.0336 
0.0105 0.0394 0.
Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low 
E-f-low
:EPL001:  0.9645 -2.41422.6273 -0.95440.0006 -0.94150.0003 
-0.8634

  ^^^^
So the Sm s and p states are at the expected energies and if you check 
all other atoms, you do not find any large charge around -0.6


--
In addition in the scf file I find:

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.3587774860
:NOE  : NUMBER OF ELECTRONS  = 390.000
:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 193.022103

???  this :CHA should be exactly 390 / 2 = 195. ???

and therefore
:NEC01: NUCLEAR AND ELECTRONIC CHARGE   1074.0  1070.35728
So you are "missing" 3.6 electrons.
---

In your scf file I can find the second EF

:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.7665217348

but then:
:NOE  : NUMBER OF ELECTRONS  =  90.000

Why 90 ???  it should be again 390.

This comes from case.in2eece, which is produced automatically from 
case.in2c.  It seems that there NE is for some reason too far on the 
left side and thus the script cuts away the "3" of 390.


---

In essence:
Start over in new directories with your struct file, but with a new 
initialization.


Try to run:

runsp_c_lapw
runsp_c_lapw -so
runsp_c_lapw -eece

runsp_c_lapw -eece -so

The difference between the last two calculations should be "minor".

Also using -orb instead of -eece should give MINOR differences in 
partial charges, eigenvalues,




Always use the LAST wien2k version, in particular do NOT mix scripts 
from different versions. runsp_c and runeece are VERY different and they 
have been bug fixed in 13.1 and would not work in 12.1

The "update" section of www.wien2k.at has even a note for 13.1:
  runeece_lapw (bug-fix for runsp_c); runsp_c_lapw (fix for -eece);

In my version I updated runsp_c and runeece further because of 

[Wien] Convergence problem with cLDA method

[karima Physique]

Dear Wien2k user;

Using cLDA method , I modified case.in2 according to the example in
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf by
replacing
TETRA 0.000 by GAUSS 0.006 but after more than 500 cycle, calculation does
not converge (the convergence does not exceed 0.001)
I ask you a solution for this problem
Thank you in advance
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Re: [Wien] Convergence problem with cLDA method

[Gavin Abo]

What WIEN2k version are you using? I expect it to run well in WIEN2k 
18.2 but I haven't tried that calculation with it yet.


Does the old NiO.sh script work, which was given in the post:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html

There is also:

http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html

N.B., there may be a typographical error with the d energy value in 
case.in1 shown in Constraint_U.pdf but it worked after following the 
"[3] Usually it is better to just set the d energy 2-4 Ry above the 
Fermi level..." in that same file [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html 
].


On 11/22/2018 11:15 AM, karima Physique wrote:

Dear Wien2k user;

Using cLDA method , I modified case.in2 according to the example in 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf by 
replacingTETRA 0.000 by GAUSS 0.006 but after more than 500 cycle, 
calculation does not converge (the convergence does not exceed 0.001)

I ask you a solution for this problem
Thank you in advance
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Re: [Wien] Convergence problem with cLDA method

[karima Physique]

Dear Dr. Gavin Abo;

I use WIEN2k_18.2  and I have already tried this method on a material based
on Iron and it works very well but for another material based on Mn, the
calculation did not converge.
do I have to change semaring, or K-point (200 points have been chosen),
mixing factor, Rkmax (8.5 was chosen) ??
do you have a proposal for this problem?

Le jeu. 22 nov. 2018 à 20:02, Gavin Abo  a écrit :

> What WIEN2k version are you using?  I expect it to run well in WIEN2k 18.2
> but I haven't tried that calculation with it yet.
>
> Does the old NiO.sh script work, which was given in the post:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
>
> There is also:
>
>
> http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
>
> N.B., there may be a typographical error with the d energy value in
> case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
> Usually it is better to just set the d energy 2-4 Ry above the Fermi
> level..." in that same file [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
> ].
> On 11/22/2018 11:15 AM, karima Physique wrote:
>
> Dear Wien2k user;
>
> Using cLDA method , I modified case.in2 according to the example in
> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf by
> replacingTETRA 0.000 by GAUSS 0.006 but after more than 500 cycle,
> calculation does not converge (the convergence does not exceed 0.001)
> I ask you a solution for this problem
> Thank you in advance
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Convergence problem with cLDA method

[Laurence Marks]

Frankly, I think you have no problem!

The constrained approach will give you a spectroscopic Hubbard U within
perhaps 0.25 eV. This is good enough. I doubt that higher convergence means
anything real

_
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

On Thu, Nov 22, 2018, 3:33 PM karima Physique 
wrote:

> Dear Dr. Gavin Abo;
>
> I use WIEN2k_18.2  and I have already tried this method on a material
> based on Iron and it works very well but for another material based on Mn,
> the calculation did not converge.
> do I have to change semaring, or K-point (200 points have been chosen),
> mixing factor, Rkmax (8.5 was chosen) ??
> do you have a proposal for this problem?
>
> Le jeu. 22 nov. 2018 à 20:02, Gavin Abo  a écrit :
>
>> What WIEN2k version are you using?  I expect it to run well in WIEN2k
>> 18.2 but I haven't tried that calculation with it yet.
>>
>> Does the old NiO.sh script work, which was given in the post:
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
>> 
>>
>> There is also:
>>
>>
>> http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
>> 
>>
>> N.B., there may be a typographical error with the d energy value in
>> case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
>> Usually it is better to just set the d energy 2-4 Ry above the Fermi
>> level..." in that same file [
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
>> 
>> ].
>> On 11/22/2018 11:15 AM, karima Physique wrote:
>>
>> Dear Wien2k user;
>>
>> Using cLDA method , I modified case.in2 according to the example in
>> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>> 
>>  by replacingTETRA 0.000 by GAUSS 0.006 but after more than 500 cycle,
>> calculation does not converge (the convergence does not exceed 0.001)
>> I ask you a solution for this problem
>> Thank you in advance
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> 
>>
>
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Re: [Wien] Convergence problem with cLDA method

[karima Physique]

Dear Prof.  Laurence Marks

do you mean that I have to be content with -ec 0.001 as a convergence
criterion?

Le jeu. 22 nov. 2018 à 23:58, Laurence Marks  a
écrit :

> Frankly, I think you have no problem!
>
> The constrained approach will give you a spectroscopic Hubbard U within
> perhaps 0.25 eV. This is good enough. I doubt that higher convergence means
> anything real
>
> _
> 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
>
> On Thu, Nov 22, 2018, 3:33 PM karima Physique 
> wrote:
>
>> Dear Dr. Gavin Abo;
>>
>> I use WIEN2k_18.2  and I have already tried this method on a material
>> based on Iron and it works very well but for another material based on Mn,
>> the calculation did not converge.
>> do I have to change semaring, or K-point (200 points have been chosen),
>> mixing factor, Rkmax (8.5 was chosen) ??
>> do you have a proposal for this problem?
>>
>> Le jeu. 22 nov. 2018 à 20:02, Gavin Abo  a écrit :
>>
>>> What WIEN2k version are you using?  I expect it to run well in WIEN2k
>>> 18.2 but I haven't tried that calculation with it yet.
>>>
>>> Does the old NiO.sh script work, which was given in the post:
>>>
>>>
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
>>> 
>>>
>>> There is also:
>>>
>>>
>>> http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
>>> 
>>>
>>> N.B., there may be a typographical error with the d energy value in
>>> case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
>>> Usually it is better to just set the d energy 2-4 Ry above the Fermi
>>> level..." in that same file [
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
>>> 
>>> ].
>>> On 11/22/2018 11:15 AM, karima Physique wrote:
>>>
>>> Dear Wien2k user;
>>>
>>> Using cLDA method , I modified case.in2 according to the example in
>>> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>>> 
>>>  by replacingTETRA 0.000 by GAUSS 0.006 but after more than 500 cycle,
>>> calculation does not converge (the convergence does not exceed 0.001)
>>> I ask you a solution for this problem
>>> Thank you in advance
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> 
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>> 
>>>
>> ___
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Re: [Wien] Convergence problem with cLDA method

[Laurence Marks]

Yes, for cLDA

_
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

On Thu, Nov 22, 2018, 5:18 PM karima Physique 
wrote:

> Dear Prof.  Laurence Marks
>
> do you mean that I have to be content with -ec 0.001 as a convergence
> criterion?
>
> Le jeu. 22 nov. 2018 à 23:58, Laurence Marks  a
> écrit :
>
>> Frankly, I think you have no problem!
>>
>> The constrained approach will give you a spectroscopic Hubbard U within
>> perhaps 0.25 eV. This is good enough. I doubt that higher convergence means
>> anything real
>>
>> _
>> 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
>>
>> On Thu, Nov 22, 2018, 3:33 PM karima Physique 
>> wrote:
>>
>>> Dear Dr. Gavin Abo;
>>>
>>> I use WIEN2k_18.2  and I have already tried this method on a material
>>> based on Iron and it works very well but for another material based on Mn,
>>> the calculation did not converge.
>>> do I have to change semaring, or K-point (200 points have been chosen),
>>> mixing factor, Rkmax (8.5 was chosen) ??
>>> do you have a proposal for this problem?
>>>
>>> Le jeu. 22 nov. 2018 à 20:02, Gavin Abo  a écrit :
>>>
 What WIEN2k version are you using?  I expect it to run well in WIEN2k
 18.2 but I haven't tried that calculation with it yet.

 Does the old NiO.sh script work, which was given in the post:


 https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
 

 There is also:


 http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
 

 N.B., there may be a typographical error with the d energy value in
 case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
 Usually it is better to just set the d energy 2-4 Ry above the Fermi
 level..." in that same file [
 https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
 
 ].
 On 11/22/2018 11:15 AM, karima Physique wrote:

 Dear Wien2k user;

 Using cLDA method , I modified case.in2 according to the example in
 http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
 
  by replacingTETRA 0.000 by GAUSS 0.006 but after more than 500 cycle,
 calculation does not converge (the convergence does not exceed 0.001)
 I ask you a solution for this problem
 Thank you in advance

 ___
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 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 

>>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <

Re: [Wien] Convergence problem with cLDA method

[karima Physique]

Thank you very much

Le ven. 23 nov. 2018 à 00:24, Laurence Marks  a
écrit :

> Yes, for cLDA
>
> _
> 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
>
> On Thu, Nov 22, 2018, 5:18 PM karima Physique 
> wrote:
>
>> Dear Prof.  Laurence Marks
>>
>> do you mean that I have to be content with -ec 0.001 as a convergence
>> criterion?
>>
>> Le jeu. 22 nov. 2018 à 23:58, Laurence Marks 
>> a écrit :
>>
>>> Frankly, I think you have no problem!
>>>
>>> The constrained approach will give you a spectroscopic Hubbard U within
>>> perhaps 0.25 eV. This is good enough. I doubt that higher convergence means
>>> anything real
>>>
>>> _
>>> 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
>>>
>>> On Thu, Nov 22, 2018, 3:33 PM karima Physique 
>>> wrote:
>>>
 Dear Dr. Gavin Abo;

 I use WIEN2k_18.2  and I have already tried this method on a material
 based on Iron and it works very well but for another material based on Mn,
 the calculation did not converge.
 do I have to change semaring, or K-point (200 points have been chosen),
 mixing factor, Rkmax (8.5 was chosen) ??
 do you have a proposal for this problem?

 Le jeu. 22 nov. 2018 à 20:02, Gavin Abo  a
 écrit :

> What WIEN2k version are you using?  I expect it to run well in WIEN2k
> 18.2 but I haven't tried that calculation with it yet.
>
> Does the old NiO.sh script work, which was given in the post:
>
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
> 
>
> There is also:
>
>
> http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
> 
>
> N.B., there may be a typographical error with the d energy value in
> case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
> Usually it is better to just set the d energy 2-4 Ry above the Fermi
> level..." in that same file [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
> 
> ].
> On 11/22/2018 11:15 AM, karima Physique wrote:
>
> Dear Wien2k user;
>
> Using cLDA method , I modified case.in2 according to the example in
> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
> 
>  by replacingTETRA 0.000 by GAUSS 0.006 but after more than 500
> cycle, calculation does not converge (the convergence does not exceed 
> 0.001)
> I ask you a solution for this problem
> Thank you in advance
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

[Wien] Convergence problem in mbj potential calculation

[shamik chakrabarti]

Dear wien2k users,

  I am trying to simulate DOS of a semiconducting
material using mbj potential. It has run for 230 cycles now. Also, from
cycle 210 to 230 the charge & energy convergence remain stuck at a single
value. what should I do now?...should I change the mixing parameter or
should I just wait?

Any response in this regard will be helpful for us.

with regards,

-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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[Wien] Convergence problem in the calculation of atoms

[Abhilash Patra]

Dear Wien2k users,
I want to calculate the energy of atoms using Wien2k_17.1. We place an atom
e.g. C in the box size of 25 Bohr and follow all the default convergence
criteria for the calculation. We are trying to calculate both
spin-polarized and unpolarized cases taking only one kpoint (1 1 1). In the
spin-polarised calculation, we are facing the energy convergence problem
i.e. ETEST is fluctuating even after 40 cycles. And in the spin-unpolarized
case, we are facing QTL-B Error after some cycles. We would like to request
to give some suggestion to solve the above problem. Thank you in advance.

Sincerely,
Abhilash Patra
Research Scholar
School of Physical Sciences
NISER,BBSR
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[Wien] Convergence problem within the method GGA+U

[Abderrahmane Reggad]

Dear wien2k users

To determine to magnetic ground state among three states , I have made
three calculations for each state .

The problem encontred is to get the convergence  for all the case even with
the increade of k points number and the energy convergence criteria.

I have joined the SCF cycle for ec=1 in the following link

https://docs.google.com/document/d/1LGQvsWUOcW-oYnBt1QzEZcKPNfdT1mecVPn5XNhrMjc/edit?usp=sharing

Here is a summary of result:

-6> 0.59
-3> 0.23
0 > 0.18
3 > 0.15
6 > 0.20
9 > 0.15


Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] Convergence problem in mbj potential calculation

[Fecher, Gerhard]

No answer possible, without knowing your convergence criteria 
are they just too tight ?

Number of k-points too small ? rkmax ? number of atoms ?

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 shamik 
chakrabarti [shamik...@gmail.com]
Gesendet: Dienstag, 13. Juni 2017 07:54
An: A Mailing list for WIEN2k users
Betreff: [Wien] Convergence problem in mbj potential calculation

Dear wien2k users,

  I am trying to simulate DOS of a semiconducting material 
using mbj potential. It has run for 230 cycles now. Also, from cycle 210 to 230 
the charge & energy convergence remain stuck at a single value. what should I 
do now?...should I change the mixing parameter or should I just wait?

Any response in this regard will be helpful for us.

with regards,

--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Convergence problem in mbj potential calculation

[shamik chakrabarti]

Dear Gerhard,

 Convergence criteria is : CC=0.0001, ec=0.0001
8 atoms , K-points = 125, rk max=7

with regards,

On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard 
wrote:

> No answer possible, without knowing your convergence criteria
> are they just too tight ?
>
> Number of k-points too small ? rkmax ? number of atoms ?
>
> 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 shamik
> chakrabarti [shamik...@gmail.com]
> Gesendet: Dienstag, 13. Juni 2017 07:54
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Convergence problem in mbj potential calculation
>
> Dear wien2k users,
>
>   I am trying to simulate DOS of a semiconducting
> material using mbj potential. It has run for 230 cycles now. Also, from
> cycle 210 to 230 the charge & energy convergence remain stuck at a single
> value. what should I do now?...should I change the mixing parameter or
> should I just wait?
>
> Any response in this regard will be helpful for us.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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Re: [Wien] Convergence problem in mbj potential calculation

[Fecher, Gerhard]

and what values did you reach for charge and energy convergence ?

maybe the number of k-points is too small to reach your cc.

is the gap stable or does it still change much between the scf cycles ?


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 shamik 
chakrabarti [shamik...@gmail.com]
Gesendet: Dienstag, 13. Juni 2017 08:14
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence problem in mbj potential calculation

Dear Gerhard,

 Convergence criteria is : CC=0.0001, ec=0.0001
8 atoms , K-points = 125, rk max=7

with regards,

On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard 
mailto:fec...@uni-mainz.de>> wrote:
No answer possible, without knowing your convergence criteria
are they just too tight ?

Number of k-points too small ? rkmax ? number of atoms ?

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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von shamik chakrabarti 
[shamik...@gmail.com<mailto:shamik...@gmail.com>]
Gesendet: Dienstag, 13. Juni 2017 07:54
An: A Mailing list for WIEN2k users
Betreff: [Wien] Convergence problem in mbj potential calculation

Dear wien2k users,

  I am trying to simulate DOS of a semiconducting material 
using mbj potential. It has run for 230 cycles now. Also, from cycle 210 to 230 
the charge & energy convergence remain stuck at a single value. what should I 
do now?...should I change the mixing parameter or should I just wait?

Any response in this regard will be helpful for us.

with regards,

--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
___
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Re: [Wien] Convergence problem in mbj potential calculation

[shamik chakrabarti]

Dear Gerhard,

I have reached the convergence up to; cc=1.91 & ec=0.23
gap is coming for the last ten cycles as;

:GAP  : -9.   Ry = -.eV  ( metallic )
:GAP  : -9.   Ry = -.eV  ( metallic )
:GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
:GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
:GAP  : -9.   Ry = -.eV  ( metallic )
:GAP  : -9.   Ry = -.eV  ( metallic )
:GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
:GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
:GAP  : -9.   Ry = -.eV  ( metallic )
:GAP  : -9.   Ry = -.eV  ( metallic )

with regards,


On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard 
wrote:

> and what values did you reach for charge and energy convergence ?
>
> maybe the number of k-points is too small to reach your cc.
>
> is the gap stable or does it still change much between the scf cycles ?
>
>
> 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 shamik
> chakrabarti [shamik...@gmail.com]
> Gesendet: Dienstag, 13. Juni 2017 08:14
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>
> Dear Gerhard,
>
>  Convergence criteria is : CC=0.0001, ec=0.0001
> 8 atoms , K-points = 125, rk max=7
>
> with regards,
>
> On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard  <mailto:fec...@uni-mainz.de>> wrote:
> No answer possible, without knowing your convergence criteria
> are they just too tight ?
>
> Number of k-points too small ? rkmax ? number of atoms ?
>
> 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<mailto:wien-
> boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von shamik chakrabarti [
> shamik...@gmail.com<mailto:shamik...@gmail.com>]
> Gesendet: Dienstag, 13. Juni 2017 07:54
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Convergence problem in mbj potential calculation
>
> Dear wien2k users,
>
>   I am trying to simulate DOS of a semiconducting
> material using mbj potential. It has run for 230 cycles now. Also, from
> cycle 210 to 230 the charge & energy convergence remain stuck at a single
> value. what should I do now?...should I change the mixing parameter or
> should I just wait?
>
> Any response in this regard will be helpful for us.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
___
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Re: [Wien] Convergence problem in mbj potential calculation

[Fecher, Gerhard]

I do not have much experience with mBJ
such an oscillating type of the values I usually observe if I have a "bad 
integration", that is usually a too low number of k-points

did you do a calculation with PBE and was there a similar behavior ?

and as usual, are you sure that your structure is correct ?

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 shamik 
chakrabarti [shamik...@gmail.com]
Gesendet: Dienstag, 13. Juni 2017 09:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence problem in mbj potential calculation

Dear Gerhard,

I have reached the convergence up to; cc=1.91 & ec=0.23
gap is coming for the last ten cycles as;


:GAP  : -9.   Ry = -.eV  ( metallic )
:GAP  : -9.   Ry = -.eV  ( metallic )
:GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
:GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
:GAP  : -9.   Ry = -.eV  ( metallic )
:GAP  : -9.   Ry = -.eV  ( metallic )
:GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
:GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
:GAP  : -9.   Ry = -.eV  ( metallic )
:GAP  : -9.   Ry = -.eV  ( metallic )


with regards,

On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard 
mailto:fec...@uni-mainz.de>> wrote:
and what values did you reach for charge and energy convergence ?

maybe the number of k-points is too small to reach your cc.

is the gap stable or does it still change much between the scf cycles ?


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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von shamik chakrabarti 
[shamik...@gmail.com<mailto:shamik...@gmail.com>]
Gesendet: Dienstag, 13. Juni 2017 08:14
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence problem in mbj potential calculation

Dear Gerhard,

 Convergence criteria is : CC=0.0001, ec=0.0001
8 atoms , K-points = 125, rk max=7

with regards,

On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard 
mailto:fec...@uni-mainz.de><mailto:fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>>
 wrote:
No answer possible, without knowing your convergence criteria
are they just too tight ?

Number of k-points too small ? rkmax ? number of atoms ?

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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>]
 im Auftrag von shamik chakrabarti 
[shamik...@gmail.com<mailto:shamik...@gmail.com><mailto:shamik...@gmail.com<mailto:shamik...@gmail.com>>]
Gesendet: Dienstag, 13. Juni 2017 07:54
An: A Mailing list for WIEN2k users
Betreff: [Wien] Convergence problem in mbj potential calculation

Dear wien2k users,

  I am trying to simulate DOS of a semiconducting material 
using mbj potential. It has run for 230 cycles now. Also, from cycle 210 to 230 
the charge & energy convergence remain stuck at a single value. what should I 
do now?...should I change the mixing parameter or should I just wait?

Any response in this regard will be helpful for us.

with regards,

--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<m

Re: [Wien] Convergence problem in mbj potential calculation

[shamik chakrabarti]

Dear Gerhard,

Yes I have done the simulation for the same structure with
PBE & it converges at around 50 cycles (i.e. it has reached the convergence
criteria cc=0.0001 & ec=0.0001).

My structure is correct as it is giving the same xrd as the experimental
xrd.

Should I just stop the simulation & starts with MSR1 mixing scheme by
removing broyden files.

Looking forward to your advice in this regard.

with regards,

On Tue, Jun 13, 2017 at 2:08 PM, Fecher, Gerhard 
wrote:

> I do not have much experience with mBJ
> such an oscillating type of the values I usually observe if I have a "bad
> integration", that is usually a too low number of k-points
>
> did you do a calculation with PBE and was there a similar behavior ?
>
> and as usual, are you sure that your structure is correct ?
>
> 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 shamik
> chakrabarti [shamik...@gmail.com]
> Gesendet: Dienstag, 13. Juni 2017 09:53
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>
> Dear Gerhard,
>
> I have reached the convergence up to; cc=1.91 & ec=0.23
> gap is coming for the last ten cycles as;
>
>
> :GAP  : -9.   Ry = -.eV  ( metallic )
> :GAP  : -9.   Ry = -.eV  ( metallic )
> :GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
> :GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
> :GAP  : -9.   Ry = -.eV  ( metallic )
> :GAP  : -9.   Ry = -.eV  ( metallic )
> :GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
> :GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
> :GAP  : -9.   Ry = -.eV  ( metallic )
> :GAP  : -9.   Ry = -.eV  ( metallic )
>
>
> with regards,
>
> On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard  <mailto:fec...@uni-mainz.de>> wrote:
> and what values did you reach for charge and energy convergence ?
>
> maybe the number of k-points is too small to reach your cc.
>
> is the gap stable or does it still change much between the scf cycles ?
>
>
> 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<mailto:wien-
> boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von shamik chakrabarti [
> shamik...@gmail.com<mailto:shamik...@gmail.com>]
> Gesendet: Dienstag, 13. Juni 2017 08:14
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>
> Dear Gerhard,
>
>  Convergence criteria is : CC=0.0001, ec=0.0001
> 8 atoms , K-points = 125, rk max=7
>
> with regards,
>
> On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard  <mailto:fec...@uni-mainz.de><mailto:fec...@uni-mainz.de<mailto:fecher@
> uni-mainz.de>>> wrote:
> No answer possible, without knowing your convergence criteria
> are they just too tight ?
>
> Number of k-points too small ? rkmax ? number of atoms ?
>
> 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<mailto:wien-
> boun...@zeus.theochem.tuwien.ac.at><mailto:wien-bounces@
> zeus.theochem.tuwien.ac.at<mailto:wie

Re: [Wien] Convergence problem in mbj potential calculation

[Laurence Marks]

It is impossible to help without more information:
a) What is the output of the Check command?
b) What are the RMTs etc, struct

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Jun 13, 2017 03:46, "shamik chakrabarti"  wrote:

Dear Gerhard,

Yes I have done the simulation for the same structure with
PBE & it converges at around 50 cycles (i.e. it has reached the convergence
criteria cc=0.0001 & ec=0.0001).

My structure is correct as it is giving the same xrd as the experimental
xrd.

Should I just stop the simulation & starts with MSR1 mixing scheme by
removing broyden files.

Looking forward to your advice in this regard.

with regards,

On Tue, Jun 13, 2017 at 2:08 PM, Fecher, Gerhard 
wrote:

> I do not have much experience with mBJ
> such an oscillating type of the values I usually observe if I have a "bad
> integration", that is usually a too low number of k-points
>
> did you do a calculation with PBE and was there a similar behavior ?
>
> and as usual, are you sure that your structure is correct ?
>
> 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 shamik
> chakrabarti [shamik...@gmail.com]
> Gesendet: Dienstag, 13. Juni 2017 09:53
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>
> Dear Gerhard,
>
> I have reached the convergence up to; cc=1.91 & ec=0.23
> gap is coming for the last ten cycles as;
>
>
> :GAP  : -9.   Ry = -.eV  ( metallic )
> :GAP  : -9.   Ry = -.eV  ( metallic )
> :GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
> :GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
> :GAP  : -9.   Ry = -.eV  ( metallic )
> :GAP  : -9.   Ry = -.eV  ( metallic )
> :GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
> :GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
> :GAP  : -9.   Ry = -.eV  ( metallic )
> :GAP  : -9.   Ry = -.eV  ( metallic )
>
>
> with regards,
>
> On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard  <mailto:fec...@uni-mainz.de>> wrote:
> and what values did you reach for charge and energy convergence ?
>
> maybe the number of k-points is too small to reach your cc.
>
> is the gap stable or does it still change much between the scf cycles ?
>
>
> 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<mailto:wien-bounces
> @zeus.theochem.tuwien.ac.at>] im Auftrag von shamik chakrabarti [
> shamik...@gmail.com<mailto:shamik...@gmail.com>]
> Gesendet: Dienstag, 13. Juni 2017 08:14
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>
> Dear Gerhard,
>
>  Convergence criteria is : CC=0.0001, ec=0.0001
> 8 atoms , K-points = 125, rk max=7
>
> with regards,
>
> On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard  <mailto:fec...@uni-mainz.de><mailto:fec...@uni-mainz.de<mailto:fecher@
> uni-mainz.de>>> wrote:
> No answer possible, without knowing your convergence criteria
> are they just too tight ?
>
> Number of k-points too small ? rkmax ? number of atoms ?
>
> 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 actua

Re: [Wien] Convergence problem in mbj potential calculation

[shamik chakrabarti]

Dear Laurence,

   The output of check command is :

checking .running.5782.kbiswasw2.1306200934: lapw1
wien2k5782 11131  0 20:09 ?00:00:00 /bin/csh -f
/home/wien2k/Wien2k_5_7_2015/WIEN2k/x lapw1 -dn
wien2k5795  5782 99 20:09 ?00:01:04
/home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw1 dnlapw1.def

I am also sending the struct file herewith this mail for your consideration.

with regards,


On Tue, Jun 13, 2017 at 3:24 PM, Laurence Marks 
wrote:

> It is impossible to help without more information:
> a) What is the output of the Check command?
> b) What are the RMTs etc, struct
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Jun 13, 2017 03:46, "shamik chakrabarti"  wrote:
>
> Dear Gerhard,
>
> Yes I have done the simulation for the same structure with
> PBE & it converges at around 50 cycles (i.e. it has reached the convergence
> criteria cc=0.0001 & ec=0.0001).
>
> My structure is correct as it is giving the same xrd as the experimental
> xrd.
>
> Should I just stop the simulation & starts with MSR1 mixing scheme by
> removing broyden files.
>
> Looking forward to your advice in this regard.
>
> with regards,
>
> On Tue, Jun 13, 2017 at 2:08 PM, Fecher, Gerhard 
> wrote:
>
>> I do not have much experience with mBJ
>> such an oscillating type of the values I usually observe if I have a "bad
>> integration", that is usually a too low number of k-points
>>
>> did you do a calculation with PBE and was there a similar behavior ?
>>
>> and as usual, are you sure that your structure is correct ?
>>
>> 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
>> shamik chakrabarti [shamik...@gmail.com]
>> Gesendet: Dienstag, 13. Juni 2017 09:53
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>>
>> Dear Gerhard,
>>
>> I have reached the convergence up to; cc=1.91 & ec=0.23
>> gap is coming for the last ten cycles as;
>>
>>
>> :GAP  : -9.   Ry = -.eV  ( metallic )
>> :GAP  : -9.   Ry = -.eV  ( metallic )
>> :GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
>> :GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
>> :GAP  : -9.   Ry = -.eV  ( metallic )
>> :GAP  : -9.   Ry = -.eV  ( metallic )
>> :GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
>> :GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
>> :GAP  : -9.   Ry = -.eV  ( metallic )
>> :GAP  : -9.   Ry = -.eV  ( metallic )
>>
>>
>> with regards,
>>
>> On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard > <mailto:fec...@uni-mainz.de>> wrote:
>> and what values did you reach for charge and energy convergence ?
>>
>> maybe the number of k-points is too small to reach your cc.
>>
>> is the gap stable or does it still change much between the scf cycles ?
>>
>>
>> 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<mailto:wien-bounces
>> @zeus.theochem.tuwien.ac.at>] im Auftrag vo

Re: [Wien] Convergence problem in mbj potential calculation

[Laurence Marks]

Where to start!

1) You have not followed the suggestions during initialization. Your
structure is #123 (P4/mmm) with a different number of unique atoms.
2) The structure is probably wrong. It currently contains Ti3+ atoms
(as well as Ni2+ and Li1+). Almost certainly it will be distorted
and/or form a superstructure. How well was the XRD done? If low
resolution powder then the Li positions as well as the O are probably
badly defined, and the cell may be wrong.
3) Ni2+ will require +U or -eece.
4) The calculation will need to be -sp, and the magnitic oridering
(AFM?) will need to be worked out.
5) I wrote "Check", not "check" -- they are different.

On Tue, Jun 13, 2017 at 10:19 AM, shamik chakrabarti
 wrote:
> Dear Laurence,
>
>The output of check command is :
>
> checking .running.5782.kbiswasw2.1306200934: lapw1
> wien2k5782 11131  0 20:09 ?00:00:00 /bin/csh -f
> /home/wien2k/Wien2k_5_7_2015/WIEN2k/x lapw1 -dn
> wien2k5795  5782 99 20:09 ?00:01:04
> /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw1 dnlapw1.def
>
> I am also sending the struct file herewith this mail for your consideration.
>
> with regards,
>
>
> On Tue, Jun 13, 2017 at 3:24 PM, Laurence Marks 
> wrote:
>>
>> It is impossible to help without more information:
>> a) What is the output of the Check command?
>> b) What are the RMTs etc, struct
>>
>> ---
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what nobody
>> else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>> Co-Editor, Acta Cryst A
>>
>>
>> On Jun 13, 2017 03:46, "shamik chakrabarti"  wrote:
>>
>> Dear Gerhard,
>>
>> Yes I have done the simulation for the same structure with
>> PBE & it converges at around 50 cycles (i.e. it has reached the convergence
>> criteria cc=0.0001 & ec=0.0001).
>>
>> My structure is correct as it is giving the same xrd as the experimental
>> xrd.
>>
>> Should I just stop the simulation & starts with MSR1 mixing scheme by
>> removing broyden files.
>>
>> Looking forward to your advice in this regard.
>>
>> with regards,
>>
>> On Tue, Jun 13, 2017 at 2:08 PM, Fecher, Gerhard 
>> wrote:
>>>
>>> I do not have much experience with mBJ
>>> such an oscillating type of the values I usually observe if I have a "bad
>>> integration", that is usually a too low number of k-points
>>>
>>> did you do a calculation with PBE and was there a similar behavior ?
>>>
>>> and as usual, are you sure that your structure is correct ?
>>>
>>> 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 shamik
>>> chakrabarti [shamik...@gmail.com]
>>> Gesendet: Dienstag, 13. Juni 2017 09:53
>>> An: A Mailing list for WIEN2k users
>>> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>>>
>>> Dear Gerhard,
>>>
>>> I have reached the convergence up to; cc=1.91 & ec=0.23
>>> gap is coming for the last ten cycles as;
>>>
>>>
>>> :GAP  : -9.   Ry = -.eV  ( metallic )
>>> :GAP  : -9.   Ry = -.eV  ( metallic )
>>> :GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
>>> :GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
>>> :GAP  : -9.   Ry = -.eV  ( metallic )
>>> :GAP  : -9.   Ry = -.eV  ( metallic )
>>> :GAP  :0.0126 Ry = 0.172 eV   (provided you have a proper k-mesh)
>>> :GAP  :0.0273 Ry = 0.371 eV   (provided you have a proper k-mesh)
>>> :GAP  : -9.   Ry = -.eV  ( metallic )
>>> :GAP  : -9.   Ry = -.eV  ( metallic )
>

Re: [Wien] Convergence problem in mbj potential calculation

[shamik chakrabarti]

Dear Laurence,

Thank you for your reply. I have already done a GGA+U
simulation for the same structure. But the DOS is coming as metallic.
That's why I tried to go into mbj potential simulation.

I will also try a eece calculation. The structure adopted here is giving
the same XRD as the experimental one. Magnetic ordering is taken as
ferromagnetic. Ni+2 is distributed in octahedral lattice site only and will
interact ferromagnetically among themselves.

Thank you once again.

with regards,

On Tue, Jun 13, 2017 at 10:39 PM, Laurence Marks 
wrote:

> Where to start!
>
> 1) You have not followed the suggestions during initialization. Your
> structure is #123 (P4/mmm) with a different number of unique atoms.
> 2) The structure is probably wrong. It currently contains Ti3+ atoms
> (as well as Ni2+ and Li1+). Almost certainly it will be distorted
> and/or form a superstructure. How well was the XRD done? If low
> resolution powder then the Li positions as well as the O are probably
> badly defined, and the cell may be wrong.
> 3) Ni2+ will require +U or -eece.
> 4) The calculation will need to be -sp, and the magnitic oridering
> (AFM?) will need to be worked out.
> 5) I wrote "Check", not "check" -- they are different.
>
> On Tue, Jun 13, 2017 at 10:19 AM, shamik chakrabarti
>  wrote:
> > Dear Laurence,
> >
> >The output of check command is :
> >
> > checking .running.5782.kbiswasw2.1306200934: lapw1
> > wien2k5782 11131  0 20:09 ?00:00:00 /bin/csh -f
> > /home/wien2k/Wien2k_5_7_2015/WIEN2k/x lapw1 -dn
> > wien2k5795  5782 99 20:09 ?00:01:04
> > /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw1 dnlapw1.def
> >
> > I am also sending the struct file herewith this mail for your
> consideration.
> >
> > with regards,
> >
> >
> > On Tue, Jun 13, 2017 at 3:24 PM, Laurence Marks <
> l-ma...@northwestern.edu>
> > wrote:
> >>
> >> It is impossible to help without more information:
> >> a) What is the output of the Check command?
> >> b) What are the RMTs etc, struct
> >>
> >> ---
> >> Professor Laurence Marks
> >> "Research is to see what everybody else has seen, and to think what
> nobody
> >> else has thought", Albert Szent-Gyorgi
> >> http://www.numis.northwestern.edu
> >> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> >> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> >> Co-Editor, Acta Cryst A
> >>
> >>
> >> On Jun 13, 2017 03:46, "shamik chakrabarti" 
> wrote:
> >>
> >> Dear Gerhard,
> >>
> >> Yes I have done the simulation for the same structure
> with
> >> PBE & it converges at around 50 cycles (i.e. it has reached the
> convergence
> >> criteria cc=0.0001 & ec=0.0001).
> >>
> >> My structure is correct as it is giving the same xrd as the experimental
> >> xrd.
> >>
> >> Should I just stop the simulation & starts with MSR1 mixing scheme by
> >> removing broyden files.
> >>
> >> Looking forward to your advice in this regard.
> >>
> >> with regards,
> >>
> >> On Tue, Jun 13, 2017 at 2:08 PM, Fecher, Gerhard 
> >> wrote:
> >>>
> >>> I do not have much experience with mBJ
> >>> such an oscillating type of the values I usually observe if I have a
> "bad
> >>> integration", that is usually a too low number of k-points
> >>>
> >>> did you do a calculation with PBE and was there a similar behavior ?
> >>>
> >>> and as usual, are you sure that your structure is correct ?
> >>>
> >>> 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
> shamik
> >>> chakrabarti [shamik...@gmail.com]
> >&g

Re: [Wien] Convergence problem in mbj potential calculation

[Fecher, Gerhard]

Indeed, your compound is also metallic already with PBE, this you did not tell 
when I asked about PBE.
Also, the PBE does not result in a ferromagnetic state, I guess ?

Actually it is not realy clear what you try to do,
It seems your structure is derrived from NiO using a 1x1x1 cubic supercell and 
then replacing of the four Ni atoms two Ni by Li and one Ni by Ti.
This changes the symmetry from space group 225 to 123, however you left some 
numbering of the atoms over.
(The origin of the lattice parameter you use stays unclear)
Assuming your structure is derrived realy from the NiO fcc structure all 
positions will be fixed and a relaxation of the position does not make sense as 
your lower symmetry is introduced artificially.

I wonder whether this structure leads to anything usefull, as the cubic 
LiNiO2=(Li0.5Ni0.5)O or (Li0.5Ti0.5)O have already
the same fcc structure as NiO but the Li and Ti or Ni atoms are distributed 
randomly at the same site.
Therefore I would assume that you have something similar and not such well 
defined occupation of the positions as you use.

Therefore, you should first clarify and fix your structure (remember the note 
of Laurence on possible distortions)
then fix your magnetic order (note that antiferromagnetic order may change the 
symmetry another time).

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 shamik 
chakrabarti [shamik...@gmail.com]
Gesendet: Mittwoch, 14. Juni 2017 10:23
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence problem in mbj potential calculation

Dear Laurence,

Thank you for your reply. I have already done a GGA+U 
simulation for the same structure. But the DOS is coming as metallic. That's 
why I tried to go into mbj potential simulation.

I will also try a eece calculation. The structure adopted here is giving the 
same XRD as the experimental one. Magnetic ordering is taken as ferromagnetic. 
Ni+2 is distributed in octahedral lattice site only and will interact 
ferromagnetically among themselves.

Thank you once again.

with regards,

On Tue, Jun 13, 2017 at 10:39 PM, Laurence Marks 
mailto:l-ma...@northwestern.edu>> wrote:
Where to start!

1) You have not followed the suggestions during initialization. Your
structure is #123 (P4/mmm) with a different number of unique atoms.
2) The structure is probably wrong. It currently contains Ti3+ atoms
(as well as Ni2+ and Li1+). Almost certainly it will be distorted
and/or form a superstructure. How well was the XRD done? If low
resolution powder then the Li positions as well as the O are probably
badly defined, and the cell may be wrong.
3) Ni2+ will require +U or -eece.
4) The calculation will need to be -sp, and the magnitic oridering
(AFM?) will need to be worked out.
5) I wrote "Check", not "check" -- they are different.

On Tue, Jun 13, 2017 at 10:19 AM, shamik chakrabarti
mailto:shamik...@gmail.com>> wrote:
> Dear Laurence,
>
>The output of check command is :
>
> checking .running.5782.kbiswasw2.1306200934: lapw1
> wien2k5782 11131  0 20:09 ?00:00:00 /bin/csh -f
> /home/wien2k/Wien2k_5_7_2015/WIEN2k/x lapw1 -dn
> wien2k5795  5782 99 20:09 ?00:01:04
> /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw1 dnlapw1.def
>
> I am also sending the struct file herewith this mail for your consideration.
>
> with regards,
>
>
> On Tue, Jun 13, 2017 at 3:24 PM, Laurence Marks 
> mailto:l-ma...@northwestern.edu>>
> wrote:
>>
>> It is impossible to help without more information:
>> a) What is the output of the Check command?
>> b) What are the RMTs etc, struct
>>
>> ---
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what nobody
>> else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% gender equity project, 
>> www.cfw.org/100-percent<http://www.cfw.org/100-percent>
>> Co-Editor, Acta Cryst A
>>
>>
>> On Jun 13, 2017 03:46, "shamik chakrabarti" 
>> mailto:shamik...@gmail.com>> wrote:
>>
>> Dear Gerhard,
>>
>> Yes I have done the simulation for the same structure with
>> PBE & it converges at around 50 cycles (i.e. it has reached the converge

Re: [Wien] Convergence problem in mbj potential calculation

[Laurence Marks]

I have said this before, but it is worth repeating: the most common reason
a calculation does not converge is because the structure/model is
unphysical/unchemical. Your Ti-O bonds are too long, the structure is
"obviously" wrong.

Scientific rigor is not optional. What is the R-factor? Are the temperature
factors sane? Is there an independent​ measurement of the composition, e.g.
ICP? Have you measured that it is FM?

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Jun 14, 2017 04:24, "Fecher, Gerhard"  wrote:

Indeed, your compound is also metallic already with PBE, this you did not
tell when I asked about PBE.
Also, the PBE does not result in a ferromagnetic state, I guess ?



--
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
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta
Cryst A
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--
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Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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Re: [Wien] Convergence problem in mbj potential calculation

[shamik chakrabarti]

Dear Gerhard & Laurence,

Thank you very much for your reply &
suggestions. The structure was initially of Li2NiTiO4. The space group is
Fm-3m. We have created a 1x1x1 supercell (with target lattice primitive)
and then distributed Li, Ni & Ti with 2:1:1 ration at 4b site. 4a site
contains oxygen. Then we have optimize the volume and force per atom of the
structure sequentially & results in the present structure. The xrd
generated by the present structure matches exactly with the experimental
xrd of Li2NiTiO4.

However, we have shifted the mixing procedure from PORT to MSR1 and the
simulation is converging well now.

with regards,


On Wed, Jun 14, 2017 at 3:17 PM, Laurence Marks 
wrote:

> I have said this before, but it is worth repeating: the most common reason
> a calculation does not converge is because the structure/model is
> unphysical/unchemical. Your Ti-O bonds are too long, the structure is
> "obviously" wrong.
>
> Scientific rigor is not optional. What is the R-factor? Are the
> temperature factors sane? Is there an independent​ measurement of the
> composition, e.g. ICP? Have you measured that it is FM?
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Jun 14, 2017 04:24, "Fecher, Gerhard"  wrote:
>
> Indeed, your compound is also metallic already with PBE, this you did not
> tell when I asked about PBE.
> Also, the PBE does not result in a ferromagnetic state, I guess ?
>
>
>
> --
> 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
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor __www.cfw.org_100-2DpercentCo-2DEditor&d=DwICAg&c=yHlS04HhBr
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> E8CgU-v0CQo5U&s=NUGr_eEOBYEZLyNKtmMDyQwilMYzaQglbqM-lOFDkzo&e= >, Acta
> Cryst A
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>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
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-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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Re: [Wien] Convergence problem in mbj potential calculation

[Fecher, Gerhard]

Interesting approach
as in Li2NiTiO4 the Li, Ni, and Ti atoms are randomly distributed on the 4a 
site with oxygen on 4b of the NaCl lattice
therefore one better should write (Li0.5Ti0.25Ni0.25)O 

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 shamik 
chakrabarti [shamik...@gmail.com]
Gesendet: Mittwoch, 14. Juni 2017 15:39
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence problem in mbj potential calculation

Dear Gerhard & Laurence,

Thank you very much for your reply & 
suggestions. The structure was initially of Li2NiTiO4. The space group is 
Fm-3m. We have created a 1x1x1 supercell (with target lattice primitive) and 
then distributed Li, Ni & Ti with 2:1:1 ration at 4b site. 4a site contains 
oxygen. Then we have optimize the volume and force per atom of the structure 
sequentially & results in the present structure. The xrd generated by the 
present structure matches exactly with the experimental xrd of Li2NiTiO4.

However, we have shifted the mixing procedure from PORT to MSR1 and the 
simulation is converging well now.

with regards,


On Wed, Jun 14, 2017 at 3:17 PM, Laurence Marks 
mailto:l-ma...@northwestern.edu>> wrote:
I have said this before, but it is worth repeating: the most common reason a 
calculation does not converge is because the structure/model is 
unphysical/unchemical. Your Ti-O bonds are too long, the structure is 
"obviously" wrong.

Scientific rigor is not optional. What is the R-factor? Are the temperature 
factors sane? Is there an independent​ measurement of the composition, e.g. 
ICP? Have you measured that it is FM?

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, 
www.cfw.org/100-percent<http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A


On Jun 14, 2017 04:24, "Fecher, Gerhard" 
mailto:fec...@uni-mainz.de>> wrote:
Indeed, your compound is also metallic already with PBE, this you did not tell 
when I asked about PBE.
Also, the PBE does not result in a ferromagnetic state, I guess ?



--
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<http://www.numis.northwestern.edu><http://www.numis.northwestern.edu>
 ; Corrosion in 4D: 
MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu><http://MURI4D.numis.northwestern.edu>
Partner of the CFW 100% program for gender equity, 
www.cfw.org/100-percent<http://www.cfw.org/100-percent>
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 >, Acta Cryst A
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--
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Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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Re: [Wien] Convergence problem in mbj potential calculation

[shamik chakrabarti]

Dear Gerhard,

You are right. The system can be written as
(Li0.5Ti0.25Ni0.25)O.

However, my mbj simulation is converged with MSR1 mixing in 221 cycles. And
the DOS has come as metallic in this case too. Now, I may try -eece also.
So far, in GGA, GGA+U and in mbj the DOS has come as metallic. However, if
the structure is wrong it will not give the correct DOS in any case.
Although, the xrd is matched with experimental one, there is an issue of
longer Ti-O bond. I have to see how can I get the correct structure.

Any suggestion in this regard will be helpful for us.

with regards,

with regards,

On Wed, Jun 14, 2017 at 8:00 PM, Fecher, Gerhard 
wrote:

> Interesting approach
> as in Li2NiTiO4 the Li, Ni, and Ti atoms are randomly distributed on the
> 4a site with oxygen on 4b of the NaCl lattice
> therefore one better should write (Li0.5Ti0.25Ni0.25)O
>
> 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 shamik
> chakrabarti [shamik...@gmail.com]
> Gesendet: Mittwoch, 14. Juni 2017 15:39
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>
> Dear Gerhard & Laurence,
>
> Thank you very much for your reply &
> suggestions. The structure was initially of Li2NiTiO4. The space group is
> Fm-3m. We have created a 1x1x1 supercell (with target lattice primitive)
> and then distributed Li, Ni & Ti with 2:1:1 ration at 4b site. 4a site
> contains oxygen. Then we have optimize the volume and force per atom of the
> structure sequentially & results in the present structure. The xrd
> generated by the present structure matches exactly with the experimental
> xrd of Li2NiTiO4.
>
> However, we have shifted the mixing procedure from PORT to MSR1 and the
> simulation is converging well now.
>
> with regards,
>
>
> On Wed, Jun 14, 2017 at 3:17 PM, Laurence Marks  mailto:l-ma...@northwestern.edu>> wrote:
> I have said this before, but it is worth repeating: the most common reason
> a calculation does not converge is because the structure/model is
> unphysical/unchemical. Your Ti-O bonds are too long, the structure is
> "obviously" wrong.
>
> Scientific rigor is not optional. What is the R-factor? Are the
> temperature factors sane? Is there an independent​ measurement of the
> composition, e.g. ICP? Have you measured that it is FM?
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent<
> http://www.cfw.org/100-percent>
> Co-Editor, Acta Cryst A
>
>
> On Jun 14, 2017 04:24, "Fecher, Gerhard" mailto:fe
> c...@uni-mainz.de>> wrote:
> Indeed, your compound is also metallic already with PBE, this you did not
> tell when I asked about PBE.
> Also, the PBE does not result in a ferromagnetic state, I guess ?
>
>
>
> --
> 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<http://www.numis.northwestern.edu><
> http://www.numis.northwestern.edu> ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu><
> http://MURI4D.numis.northwestern.edu>
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> <http://www.cfw.org/100-percent>
> Co-Editor<https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__www.cfw.org_100-2DpercentCo-2DEditor&d=DwICAg&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hVMx69YdajPqFsAKbZldQKNq1nDmQB
> E8CgU-v0CQo5U&s=NUGr_eEOBYEZLyNKtmMDyQwilMYzaQglbqM-lOFDkzo&e= >, Acta
> Cryst A
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> t

Re: [Wien] Convergence problem in mbj potential calculation

[pieper]

You keep getting back to this match between the (presumably powder-)xrd 
you calculated from your .struct file and the experimental one. This 
does NOT imply that your structural model describes the physical 
situation correctly! With your - in Gerhards words - 'interesting 
approach' you should be able to produce any number of different .struct 
files, and calculating their powder-xrd find a similar 'match with the 
experimental one'.


Did you calculate the xrd with any of the alternative distributions of 
Li, Ni and Ti on their sites in your unit cell? Did you try the same 
with the many, many other distributions you can generate in larger 
supercells? I am prettty sure you will find something that matches your 
xrd data. It will make as much sense as what you have now ...


Be aware of the fact that structural models of Wien2k have symmetry 
properties  different from your physical situation: in your model the 
metal atoms occupy lattice sites regularly, breaking certain symmetries 
of the underlying lattice. The actual distribution in your case is 
(apparently more or less) random, which overall breaks no symmetry, but 
locally breaks every symmetry somewhere.


If the distribution of Li, Ni, and Ti  really is random on one shared 
site I know of only one (expensive) way to proceed: try to reduce the 
influence of short range periodicity in your models by increasing the 
size of the supercell and putting Li, Ni, and Ti at random positions. Do 
structural relaxations, look what changes in your (GGA-) calculations, 
and keep fingers crossed that things you are interested in converge for 
supercells of a size you still can handle.




---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 15.06.2017 07:12, schrieb shamik chakrabarti:

Dear Gerhard,

You are right. The system can be written as
(Li0.5Ti0.25Ni0.25)O.

However, my mbj simulation is converged with MSR1 mixing in 221
cycles. And the DOS has come as metallic in this case too. Now, I may
try -eece also. So far, in GGA, GGA+U and in mbj the DOS has come as
metallic. However, if the structure is wrong it will not give the
correct DOS in any case. Although, the xrd is matched with
experimental one, there is an issue of longer Ti-O bond. I have to see
how can I get the correct structure.

Any suggestion in this regard will be helpful for us.

with regards,

with regards,

On Wed, Jun 14, 2017 at 8:00 PM, Fecher, Gerhard 
wrote:


Interesting approach
as in Li2NiTiO4 the Li, Ni, and Ti atoms are randomly distributed on
the 4a site with oxygen on 4b of the NaCl lattice
therefore one better should write (Li0.5Ti0.25Ni0.25)O

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
shamik chakrabarti [shamik...@gmail.com]
Gesendet: Mittwoch, 14. Juni 2017 15:39
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence problem in mbj potential calculation

Dear Gerhard & Laurence,

Thank you very much for your
reply & suggestions. The structure was initially of Li2NiTiO4. The
space group is Fm-3m. We have created a 1x1x1 supercell (with target
lattice primitive) and then distributed Li, Ni & Ti with 2:1:1
ration at 4b site. 4a site contains oxygen. Then we have optimize
the volume and force per atom of the structure sequentially &
results in the present structure. The xrd generated by the present
structure matches exactly with the experimental xrd of Li2NiTiO4.

However, we have shifted the mixing procedure from PORT to MSR1 and
the simulation is converging well now.

with regards,

On Wed, Jun 14, 2017 at 3:17 PM, Laurence Marks
mailto:l-ma...@northwestern.edu>> wrote:
I have said this before, but it is worth repeating: the most common
reason a calculation does not converge is because the
structure/model is unphysical/unchemical. Your Ti-O bonds are too
long, the structure is "obviously" wrong.

Scientific rigor is not optional. What is the R-factor? Are the
temperature factors sane? Is there an independent​ measurement of
the composition, e.g. ICP? Have you measured that it is FM?

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu [1]
Corrosion in 4D http://MURI4D.numis.northwestern.edu [2]
Partner of the CFW 100% gender equity project,
www.cfw.org/100-percent [3]<http://www.cfw.org/100-pe

Re: [Wien] Convergence problem in mbj potential calculation

[Laurence Marks]

To add one small thing; you can remove all the Li and it will still "match"
the XRD. If it is powder data, you can probably remove all the O and it
will still "match".

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Jun 15, 2017 05:52, "pieper"  wrote:

You keep getting back to this match between the (presumably powder-)xrd
you calculated from your .struct file and the experimental one. This
does NOT imply that your structural model describes the physical
situation correctly! With your - in Gerhards words - 'interesting
approach' you should be able to produce any number of different .struct
files, and calculating their powder-xrd find a similar 'match with the
experimental one'.

Did you calculate the xrd with any of the alternative distributions of
Li, Ni and Ti on their sites in your unit cell? Did you try the same
with the many, many other distributions you can generate in larger
supercells? I am prettty sure you will find something that matches your
xrd data. It will make as much sense as what you have now ...

Be aware of the fact that structural models of Wien2k have symmetry
properties  different from your physical situation: in your model the
metal atoms occupy lattice sites regularly, breaking certain symmetries
of the underlying lattice. The actual distribution in your case is
(apparently more or less) random, which overall breaks no symmetry, but
locally breaks every symmetry somewhere.

If the distribution of Li, Ni, and Ti  really is random on one shared
site I know of only one (expensive) way to proceed: try to reduce the
influence of short range periodicity in your models by increasing the
size of the supercell and putting Li, Ni, and Ti at random positions. Do
structural relaxations, look what changes in your (GGA-) calculations,
and keep fingers crossed that things you are interested in converge for
supercells of a size you still can handle.



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
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Re: [Wien] Convergence problem in mbj potential calculation

[shamik chakrabarti]

Dear Pieper & Laurence,

 Thank you for your valuable suggestions. I would
try to follow your advises and come up with a feasible solution.
Thanks once again.

with kind regards,




On Thu, Jun 15, 2017 at 4:33 PM, Laurence Marks 
wrote:

> To add one small thing; you can remove all the Li and it will still
> "match" the XRD. If it is powder data, you can probably remove all the O
> and it will still "match".
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Jun 15, 2017 05:52, "pieper"  wrote:
>
> You keep getting back to this match between the (presumably powder-)xrd
> you calculated from your .struct file and the experimental one. This
> does NOT imply that your structural model describes the physical
> situation correctly! With your - in Gerhards words - 'interesting
> approach' you should be able to produce any number of different .struct
> files, and calculating their powder-xrd find a similar 'match with the
> experimental one'.
>
> Did you calculate the xrd with any of the alternative distributions of
> Li, Ni and Ti on their sites in your unit cell? Did you try the same
> with the many, many other distributions you can generate in larger
> supercells? I am prettty sure you will find something that matches your
> xrd data. It will make as much sense as what you have now ...
>
> Be aware of the fact that structural models of Wien2k have symmetry
> properties  different from your physical situation: in your model the
> metal atoms occupy lattice sites regularly, breaking certain symmetries
> of the underlying lattice. The actual distribution in your case is
> (apparently more or less) random, which overall breaks no symmetry, but
> locally breaks every symmetry somewhere.
>
> If the distribution of Li, Ni, and Ti  really is random on one shared
> site I know of only one (expensive) way to proceed: try to reduce the
> influence of short range periodicity in your models by increasing the
> size of the supercell and putting Li, Ni, and Ti at random positions. Do
> structural relaxations, look what changes in your (GGA-) calculations,
> and keep fingers crossed that things you are interested in converge for
> supercells of a size you still can handle.
>
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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Re: [Wien] Convergence problem in the calculation of atoms

[Laurence Marks]

First, don't shift the origin, use (0,0,0) for a single atom. (It won't
change things much.)

Second, I suggest TEMPS, it will tend to converge faster. (Use 0, i.e. STP
for the temperature).

Third, you may have to adjust the default linearization energies as these
are often not good for single atoms.

Fourth...try 18.2 as the mixer handles single atoms better than the old one
(for various reasons).

On Mon, Jul 23, 2018 at 10:58 AM, Abhilash Patra 
wrote:

> Dear Wien2k users,
> I want to calculate the energy of atoms using Wien2k_17.1. We place an
> atom e.g. C in the box size of 25 Bohr and follow all the default
> convergence criteria for the calculation. We are trying to calculate both
> spin-polarized and unpolarized cases taking only one kpoint (1 1 1). In the
> spin-polarised calculation, we are facing the energy convergence problem
> i.e. ETEST is fluctuating even after 40 cycles. And in the spin-unpolarized
> case, we are facing QTL-B Error after some cycles. We would like to request
> to give some suggestion to solve the above problem. Thank you in advance.
>
> Sincerely,
> Abhilash Patra
> Research Scholar
> School of Physical Sciences
> NISER,BBSR
>



-- 
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
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] Convergence problem within the method GGA+U

[Abderrahmane Reggad]

Hello again

I have deleted the following option of charge extrapolation because with it
the convergence was worst

clmextrapol_lapw
 if (-e NiS-afmI-optV_U0-ec1.clmup &&  ! -z
NiS-afmI-optV_U0-ec1.clmup) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] Convergence problem within the method GGA+U

[Fecher, Gerhard]

what is your problem ?
your file tells that all cases are converged within about 10 cycles and in non 
of the cases the number of scf cycles was exhausted.

where are those seven numbers coming from, I do not remember that Wien2k has 
such an output
and a last time, without knowing your input no one knows what you did

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 Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 22. Dezember 2016 16:56
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Convergence problem within the method GGA+U

Dear wien2k users

To determine to magnetic ground state among three states , I have made three 
calculations for each state .

The problem encontred is to get the convergence  for all the case even with the 
increade of k points number and the energy convergence criteria.

I have joined the SCF cycle for ec=1 in the following link

https://docs.google.com/document/d/1LGQvsWUOcW-oYnBt1QzEZcKPNfdT1mecVPn5XNhrMjc/edit?usp=sharing

Here is a summary of result:

-6> 0.59
-3> 0.23
0 > 0.18
3 > 0.15
6 > 0.20
9 > 0.15


Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie


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Re: [Wien] Convergence problem within the method GGA+U

[Fecher, Gerhard]

why ? how ? for what ?

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 Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 22. Dezember 2016 19:01
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Convergence problem within the method GGA+U

Hello again

I have deleted the following option of charge extrapolation because with it the 
convergence was worst

clmextrapol_lapw
 if (-e NiS-afmI-optV_U0-ec1.clmup &&  ! -z NiS-afmI-optV_U0-ec1.clmup) 
then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie


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Re: [Wien] Convergence problem within the method GGA+U

[Abderrahmane Reggad]

Hello again

When you choose a convergence criterion for energy equal to 0.1 , do
you think it's normal that the scf cycle stops arbitrarily ; onetime stops
when dE= 0.59 and another time stops when dE= 0.23 and so on.

I didn't see such a situation in the previous versions

Best regards



-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] Convergence problem within the method GGA+U

[Peter Blaha]

This is nonsense.

From the file on the web, you cannot determine the final convergence.
The numbers you quote are for the last but one iteration, the 
convergence test AFTER the last iteration is not printed.


This is printed only in the case.dayfile (but they are overwritten by 
default), or you check your convergence yourself:


grepline :ENE  '*scf' 3

And: for sure nothing has changed here compared to the previous version.

PS: I would be more concerned where the unmatched"   comes ??

Am 22.12.2016 um 21:08 schrieb Abderrahmane Reggad:

Hello again

When you choose a convergence criterion for energy equal to 0.1 , do
you think it's normal that the scf cycle stops arbitrarily ; onetime
stops when dE= 0.59 and another time stops when dE= 0.23 and so on.

I didn't see such a situation in the previous versions

Best regards



--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie




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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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Re: [Wien] Convergence problem within the method GGA+U

[Fecher, Gerhard]

I was just in a hurry, to be more precise,
why did you delete those lines ?
How did they influence the convergence ?
what other lines did you change in the script ?

To just delete those lines does not make sense

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 Fecher, 
Gerhard [fec...@uni-mainz.de]
Gesendet: Donnerstag, 22. Dezember 2016 20:36
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence problem within the method GGA+U

why ? how ? for what ?

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 Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 22. Dezember 2016 19:01
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Convergence problem within the method GGA+U

Hello again

I have deleted the following option of charge extrapolation because with it the 
convergence was worst

clmextrapol_lapw
 if (-e NiS-afmI-optV_U0-ec1.clmup &&  ! -z NiS-afmI-optV_U0-ec1.clmup) 
then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie


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Re: [Wien] Convergence problem within the method GGA+U

[Fecher, Gerhard]

I think you got that completely wrong
the criterion means that the scf cycle stops when the values are better than 
those given in ec and /or cc
it can never stop precisely at the number you give

However, you never told which values you gave and which ones were reached, so 
what ?

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 Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 22. Dezember 2016 21:08
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Convergence problem within the method GGA+U

Hello again

When you choose a convergence criterion for energy equal to 0.1 , do you 
think it's normal that the scf cycle stops arbitrarily ; onetime stops when dE= 
0.59 and another time stops when dE= 0.23 and so on.

I didn't see such a situation in the previous versions

Best regards


--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie


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Re: [Wien] Convergence problem within the method GGA+U

[Abderrahmane Reggad]

Thank you Prof Blaha for your answer


1- "From the file on the web, you cannot determine the final convergence"

 I haven't been knowing that before and thanks before for this
information and I realize

that's the source of confusion.

2- "The numbers you quote are for the last but one iteration, the
convergence test AFTER the last iteration is not printed."

I have presented the last iteration of each cycle representing defined structure

"- "This is printed only in the case.dayfile "

Unfortunately it's the last cycle that's printed in this file

I will repeat the calculation and check the convergence during every cycle


PS: I would be more concerned where the unmatched"   comes ??

I have already presented this before and I didn't received a full  answer

This problem appears always when I use the command line " runsp_c_lapw
" but it doesn't influence the calculation

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] Convergence problem within the method GGA+U

[Abderrahmane Reggad]

Thanks again Dr Fecher for your answers

- it can never stop precisely at the number you give

That's what happened in my case but according to the statement of Prof Blaha

we can't refer to the web screen printing and we have to check the
case.daytime during every cycle

Best regards



-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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