[Wien] convergence problem
Laurence Marks
L-marks at northwestern.edu
Sun Jan 1 13:13:22 CET 2012
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" <nkleof at gmail.com> 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 atom 7 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 atom 7 spin 2)
> 0.5737080
> :DIS : CHARGE DISTANCE ( 0.5930239 for atom 7 spin 2)
> 0.4507894
> :DIS : CHARGE DISTANCE ( 0.5360123 for atom 7 spin 2)
> 0.3635346
> :DIS : CHARGE DISTANCE ( 0.4692735 for atom 7 spin 2)
> 0.3221905
> :DIS : CHARGE DISTANCE ( 0.4399955 for atom 7 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)
> 0.2157335
> :DIS : CHARGE DISTANCE ( 2.0203657 for atom 11 spin 2)
> 0.6135812
> :DIS : CHARGE DISTANCE ( 0.5768135 for atom 14 spin 2)
> 0.2920826
> :DIS : CHARGE DISTANCE ( 0.3311598 for atom 11 spin 2)
> 0.2039657
> :DIS : CHARGE DISTANCE ( 0.3594880 for atom 14 spin 2)
> 0.2043722
> :DIS : CHARGE DISTANCE ( 0.3568606 for atom 11 spin 2)
> 0.1910453
> :DIS : CHARGE DISTANCE ( 0.3891984 for atom 19 spin 2)
> 0.1672653
> :DIS : CHARGE DISTANCE ( 0.4928319 for atom 11 spin 2)
> 0.1932572
> :DIS : CHARGE DISTANCE ( 0.4289631 for atom 11 spin 2)
> 0.1645696
> :DIS : CHARGE DISTANCE ( 0.4359312 for atom 11 spin 2)
> 0.1607402
> :DIS : CHARGE DISTANCE ( 0.4344069 for atom 11 spin 2)
> 0.1695112
> :DIS : CHARGE DISTANCE ( 2.4627283 for atom 19 spin 2)
> 1.0594578
> :DIS : CHARGE DISTANCE ( 0.3992118 for atom 19 spin 2)
> 0.1904809
> :DIS : CHARGE DISTANCE ( 0.3253424 for atom 19 spin 2)
> 0.1462610
> :DIS : CHARGE DISTANCE ( 0.4324029 for atom 11 spin 2)
> 0.1685336
> :DIS : CHARGE DISTANCE ( 0.3904990 for atom 11 spin 2)
> 0.1712067
> :DIS : CHARGE DISTANCE ( 0.3440016 for atom 14 spin 2)
> 0.1373194
> :DIS : CHARGE DISTANCE ( 0.3293768 for atom 19 spin 2)
> 0.1386820
> :DIS : CHARGE DISTANCE ( 0.3298396 for atom 19 spin 2)
> 0.1499988
> :DIS : CHARGE DISTANCE ( 0.4423684 for atom 19 spin 2)
> 0.1777106
> :DIS : CHARGE DISTANCE ( 0.3119151 for atom 19 spin 2)
> 0.1501584
> :DIS : CHARGE DISTANCE ( 2.8977140 for atom 3 spin 2)
> 1.2116262
> :DIS : CHARGE DISTANCE ( 0.3434130 for atom 14 spin 2)
> 0.1551005
> ------------------------- :CTO in case.scf:
> :CTO : TOTAL INTERSTITIAL CHARGE= 120.5989867
> :CTO : TOTAL INTERSTITIAL CHARGE= 121.0389771
> :CTO : TOTAL INTERSTITIAL CHARGE= 121.6039022
> :CTO : TOTAL INTERSTITIAL CHARGE= 121.4896389
> :CTO : TOTAL INTERSTITIAL CHARGE= 121.4249449
> :CTO : TOTAL INTERSTITIAL CHARGE= 121.5853851
> :CTO : TOTAL INTERSTITIAL CHARGE= 121.8670544
> :CTO : TOTAL INTERSTITIAL CHARGE= 121.8945854
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.2731017
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.5879119
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.7398177
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.7890675
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.8671952
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.9118215
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.9706327
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0089825
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0076214
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0070107
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0583865
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0613548
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0262299
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0553550
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0479295
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0186461
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0327984
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0581874
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0759784
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0876125
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0737778
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0944867
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0395470
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.9992772
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.8077560
> :CTO : TOTAL INTERSTITIAL CHARGE= 123.0626520
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.9592406
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.9543198
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.9451464
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.9079285
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.9069313
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.8559103
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.8499131
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.8672905
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.9605332
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.9068746
> :CTO : TOTAL INTERSTITIAL CHARGE= 122.8987381
>
>
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