[Wien] convergence problem
Aaron
nkleof at gmail.com
Sun Jan 1 15:19:19 CET 2012
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 <L-marks at northwestern.edu>
> 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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