[Wien] convergence problem
Laurence Marks
L-marks at northwestern.edu
Fri May 26 16:45:03 CEST 2017
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 <fatimadft5 at gmail.com> 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 atom 2 spin 1)
> 2.701422
> :DIS : CHARGE DISTANCE ( 1.707976 for atom 1 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 atom 9 spin 1)
> 1.577510
> :DIS : CHARGE DISTANCE ( 0.637897 for atom 2 spin 1)
> 1.331518
> :DIS : CHARGE DISTANCE ( 1.340004 for atom 1 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.ATOM 736.376 -532.792 507.196
> -33.674 partial forces
> :FOR009: 9.ATOM 318.835 162.848 -244.975
> -122.980 partial forces
> :FOR010: 10.ATOM 314.692 159.930 241.997
> 122.030 partial forces
> :FOR011: 11.ATOM 198.552 -82.775 180.448
> -3.084 partial forces
> :FOR012: 12.ATOM 433.578 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.ATOM 727.878 -526.497 501.522
> -32.916 partial forces
> :FOR009: 9.ATOM 314.771 160.367 -241.824
> -121.999 partial forces
> :FOR010: 10.ATOM 311.847 157.846 240.223
> 120.938 partial forces
> :FOR011: 11.ATOM 196.263 -83.009 177.811
> -3.428 partial forces
> :FOR012: 12.ATOM 429.518 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.ATOM 717.113 -518.497 494.364
> -31.872 partial forces
> :FOR009: 9.ATOM 309.714 157.332 -237.941
> -120.638 partial forces
> :FOR010: 10.ATOM 308.378 155.333 238.116
> 119.455 partial forces
> :FOR011: 11.ATOM 193.440 -83.347 174.521
> -3.842 partial forces
> :FOR012: 12.ATOM 424.228 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.ATOM 695.772 -499.326 483.692
> -28.537 partial forces
> :FOR009: 9.ATOM 300.456 149.080 -234.134
> -115.022 partial forces
> :FOR010: 10.ATOM 300.522 156.337 229.267
> 115.366 partial forces
> :FOR011: 11.ATOM 187.394 -78.947 169.944
> -1.749 partial forces
> :FOR012: 12.ATOM 409.202 20.003 -134.538
> 385.935 partial forces
> :FOR001: 1.ATOM 42.869 -17.573 -3.052
> 38.982 partial forces
> :FOR002: 2.ATOM 46.784 -10.864 -26.339
> -37.108 partial forces
> :FOR007: 7.ATOM 79.370 -18.677 -35.655
> 68.407 partial forces
> :FOR008: 8.ATOM 672.635 -488.963 461.117
> -26.909 partial forces
> :FOR009: 9.ATOM 290.156 152.155 -220.960
> -110.526 partial forces
> :FOR010: 10.ATOM 292.410 146.494 228.692
> 108.366 partial forces
> :FOR011: 11.ATOM 177.548 -81.127 157.928
> -0.502 partial forces
> :FOR012: 12.ATOM 393.873 23.801 -131.178
> 370.624 partial forces
> :FOR001: 1.ATOM 36.231 -13.343 -7.533
> 32.831 partial forces
> :FOR002: 2.ATOM 39.538 -7.244 -22.084
> -31.986 partial forces
> :FOR007: 7.ATOM 73.291 -30.261 -33.400
> 57.795 partial forces
> :FOR008: 8.ATOM 629.283 -457.970 431.201
> -18.066 partial forces
> :FOR009: 9.ATOM 277.087 150.598 -212.920
> -93.608 partial forces
> :FOR010: 10.ATOM 270.496 145.704 207.790
> 93.604 partial forces
> :FOR011: 11.ATOM 157.899 -66.772 143.084
> 0.730 partial forces
> :FOR012: 12.ATOM 354.968 27.580 -113.012
> 335.365 partial forces
> :FOR001: 1.ATOM 35.998 -6.727 -17.885
> 30.508 partial forces
> :FOR002: 2.ATOM 30.474 -1.542 -7.613
> -29.467 partial forces
> :FOR007: 7.ATOM 65.037 -32.726 -32.485
> 45.864 partial forces
> :FOR008: 8.ATOM 568.923 -416.216 387.755
> -9.181 partial forces
> :FOR009: 9.ATOM 251.758 142.853 -192.735
> -76.344 partial forces
> :FOR010: 10.ATOM 245.532 137.893 188.134
> 76.661 partial forces
> :FOR011: 11.ATOM 134.278 -57.202 121.387
> 4.878 partial forces
> :FOR012: 12.ATOM 310.946 29.126 -92.323
> 295.492 partial forces
> :FOR001: 1.ATOM 40.545 1.112 -29.238
> 28.067 partial forces
> :FOR002: 2.ATOM 29.877 4.276 9.664
> -27.946 partial forces
> :FOR007: 7.ATOM 62.093 -37.638 -35.296
> 34.542 partial forces
> :FOR008: 8.ATOM 507.679 -373.370 343.995
> -0.526 partial forces
> :FOR009: 9.ATOM 231.018 136.966 -176.070
> -60.076 partial forces
> :FOR010: 10.ATOM 220.922 128.770 168.757
> 61.204 partial forces
> :FOR011: 11.ATOM 111.922 -48.555 100.730
> 4.719 partial forces
> :FOR012: 12.ATOM 266.055 29.080 -72.466
> 254.339 partial forces
> :FOR001: 1.ATOM 55.806 7.993 -42.300
> 35.513 partial forces
> :FOR002: 2.ATOM 43.371 11.074 24.027
> -34.367 partial forces
> :FOR007: 7.ATOM 53.692 -40.083 -31.084
> 17.607 partial forces
> :FOR008: 8.ATOM 428.524 -317.814 287.206
> 11.804 partial forces
> :FOR009: 9.ATOM 198.136 124.392 -149.184
> -39.098 partial forces
> :FOR010: 10.ATOM 185.449 115.464 139.250
> 40.850 partial forces
> :FOR011: 11.ATOM 81.295 -36.088 72.769
> 3.344 partial forces
> :FOR012: 12.ATOM 215.761 31.200 -45.295
> 208.633 partial forces
> :FOR001: 1.ATOM 95.475 4.645 -52.515
> 79.599 partial forces
> :FOR002: 2.ATOM 72.771 15.649 11.290
> -70.166 partial forces
> :FOR007: 7.ATOM 31.501 -29.883 -1.241
> -9.890 partial forces
> :FOR008: 8.ATOM 331.966 -249.861 216.588
> 29.335 partial forces
> :FOR009: 9.ATOM 139.215 93.874 -101.544
> -16.037 partial forces
> :FOR010: 10.ATOM 122.251 86.574 84.608
> 17.075 partial forces
> :FOR011: 11.ATOM 41.272 -18.360 35.667
> -9.705 partial forces
> :FOR012: 12.ATOM 183.571 40.614 -9.550
> 178.767 partial forces
>
>
>
> I do not what more information I should provide. So please let me know if
> anything else is required to understand the conversance problem.
>
> I would be grateful if I could converse scf with your kind suggestions.
>
>
> Waiting to see a prompt reply.
>
>
> Warm regards
>
> Fatima
--
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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