[Wien] convergence problem

Laurence Marks L-marks at northwestern.edu
Sun Jan 1 16:01:53 CET 2012


No, you need to investigate further. Look in the relevant output files
(e.g. case.scf1 , case.output** where "case" is whatever you are
using) and understand what is going on. You are trying to run a
calculation with an RKmax larger than your system can handle,
probably because you have a combination of too large a problem to run
without mpi and/or inappropriate choices of RMTs, unit cell etc.

For instance, do you really need to be running a calculation without a
center of symmetry? For surfaces you should only do this if you have
to, for instance if the crystal does not have a center of symmetry.
Yes, it takes a bit more work to sort out a proper cell and it is easy
to be lazy and let the computer do all the work, but this is not
smart.

Have you looked at your structure (i.e. with your eyes) and checked
that you have reasonable atomic positions and distances? Many errors
occur when one does not check the structure.

Have you checked your RMT's? If you are using small ones, then you can
reduce RKMAX; a rough guide I use is that RKMax=2+2.5*min(RMT).
Sometimes one has too small RMTs because the structure is a bad guess.

Last, you may just have to use mpi as 33 inequivalent atoms is a
reasonably large calculation.

2012/1/1 Aaron <nkleof at gmail.com>:
> 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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>>
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-- 
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


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