[Wien] convergence problem
Aaron
nkleof at gmail.com
Sun Jan 1 08:42:35 CET 2012
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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