[Wien] convergence problem
fatima DFT
fatimadft5 at gmail.com
Fri May 26 15:37:42 CEST 2017
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
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/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
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