[Wien] :FCHECK in Wien2k 13.1 vs. 14
Elias Assmann
elias.assmann at gmail.com
Mon Nov 30 16:00:03 CET 2015
Hi List,
I reply to this thread
<http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13276.html>.
This is still about the same set of oxide calculations.
Laurence Marks alerted me that :FCHECK (sum of forces) was large (see
below). This is the same over a set of similar calculations (somewhat
different structures, GGA+U vs. plain GGA), and does not seem to get
better even after hundreds of calculations.
I have been using the latest Wien2k (14.2), but I did similar things
before with 13.1 and I did not remember having this problem, at least
to this extent. So I compiled 13.1 (same options as 14.2) and
switched one of my calculations to it for 10 iterations.
Indeed, it seems that 13.1 is more “well-behaved” in this case than
14.2 — in any case they are different. Below, I include some output
of the two versions, starting from the same charge density in both
cases.
As you can see, the two versions are the more or less the same in the
first iteration, but diverge from there; and 13.1 seems to converge,
in contrast to 14.2. Also, 13.1 seems to be already satisfied with
the structure (it switches MSR1a off), while 14.2 continues
minimizing. The greed (on whose smallness Prof. Marks also commented)
is pretty similar.
To me, that suggests that I should go on with these calculations using
the older Wien. Is there any reason that doing so might be “unsafe”?
Elias
14.2 :FCHECK: 11.008001043 12.164812176 -14.416571844
:FCHECK: 249.814119002 264.664202568 -694.164686632
:FCHECK: 97.292437031 103.207655853 -256.561081883
:FCHECK: 126.184534662 136.666423509 -39.224005265
:FCHECK: 176.349427337 188.815368048 36.914398561
:FCHECK: 50.400659984 67.046955772 76.978472788
:FCHECK: -74.640170442 25.157628216 121.498217602
:FCHECK: -82.337983720 28.388321933 121.952351989
:FCHECK: -130.382154150 24.859863620 204.399962720
:FCHECK: -39.381668995 -31.379111345 91.507308943
13.1 :FCHECK: 11.009473749 12.153718710 -14.482142314
:FCHECK: 10.707248409 11.500977675 -16.514184574
:FCHECK: 10.289877753 10.742969135 -10.026151044
:FCHECK: 7.566779454 6.128096382 -3.725471547
:FCHECK: 3.572302068 1.087140350 6.011501945
:FCHECK: -4.275691705 -7.052038873 31.588782325
:FCHECK: -6.385420320 -8.403344519 33.874614737
:FCHECK: -6.106651082 -8.096761064 35.566398852
:FCHECK: -5.627436387 -7.565248768 32.843232377
:FCHECK: -3.074299958 -4.674255384 27.987425362
14.2 :ENE : *WARNING** TOTAL ENERGY -222784.46215529
:ENE : *WARNING** TOTAL ENERGY -222784.46926026
:ENE : *WARNING** TOTAL ENERGY -222784.46462435
:ENE : *WARNING** TOTAL ENERGY -222784.46263442
:ENE : *WARNING** TOTAL ENERGY -222784.46223935
:ENE : *WARNING** TOTAL ENERGY -222784.46214440
:ENE : *WARNING** TOTAL ENERGY -222784.46218336
:ENE : *WARNING** TOTAL ENERGY -222784.46213858
:ENE : *WARNING** TOTAL ENERGY -222784.46236760
:ENE : *WARNING** TOTAL ENERGY -222784.46181283
13.1 :ENE : ********** TOTAL ENERGY -222784.46212826
:ENE : ********** TOTAL ENERGY -222784.46212374
:ENE : ********** TOTAL ENERGY -222784.46212843
:ENE : ********** TOTAL ENERGY -222784.46207306
:ENE : ********** TOTAL ENERGY -222784.46209495
:ENE : ********** TOTAL ENERGY -222784.46204241
:ENE : ********** TOTAL ENERGY -222784.46199458
:ENE : ********** TOTAL ENERGY -222784.46200681
:ENE : ********** TOTAL ENERGY -222784.46200118
:ENE : ********** TOTAL ENERGY -222784.46201120
(It appears that the warnings come from the forces. As mentioned
before there is not :WAR tag.)
14.2 :DIS : ( 0.0048283 for atom 7 spin 1) 0.0015628
:DIS : ( 0.1175699 for atom 5 spin 1) 0.0137938
:DIS : ( 0.0692919 for atom 5 spin 1) 0.0083222
:DIS : ( 0.0098508 for atom 7 spin 1) 0.0017036
:DIS : ( 0.0167530 for atom 5 spin 1) 0.0022822
:DIS : ( 0.0278296 for atom 7 spin 1) 0.0038446
:DIS : ( 0.0366785 for atom 5 spin 1) 0.0048138
:DIS : ( 0.0371346 for atom 5 spin 1) 0.0047958
:DIS : ( 0.0559135 for atom 5 spin 1) 0.0068198
:DIS : ( 0.0157960 for atom 5 spin 1) 0.0035943
13.1 :DIS : ( 0.0048362 for atom 7 spin 1) 0.0015593
:DIS : ( 0.0022134 for atom 12 spin 2) 0.0012247
:DIS : ( 0.0052633 for atom 5 spin 1) 0.0014252
:DIS : ( 0.0015732 for atom 5 spin 1) 0.0007705
:DIS : ( 0.0046946 for atom 7 spin 1) 0.0010640
:DIS : ( 0.0018880 for atom 8 spin 2) 0.0011590
:DIS : ( 0.0017283 for atom 5 spin 1) 0.0008169
:DIS : ( 0.0009736 for atom 8 spin 2) 0.0006944
:DIS : ( 0.0018888 for atom 5 spin 1) 0.0007013
:DIS : ( 0.0009991 for atom 7 spin 1) 0.0003925
14.2 :MIX : PRATT REG: 1.00E-06 GREED: 0.200
:MIX : PRATT REG: 1.00E-06 GREED: 0.200 Reduce 0.25 0.20
:MIX : MSE1a REG: 1.88E-06 GREED: 0.120 Newton 1.00 0.01
:MIX : MSE1a REG: 2.17E-06 GREED: 0.083 Newton 1.00 0.01
:MIX : MSE1a REG: 3.19E-06 GREED: 0.050 Newton 1.00 0.01
:MIX : MSE1a REG: 4.08E-06 GREED: 0.034 Newton 1.00 0.03
:MIX : MSE1a REG: 5.17E-06 GREED: 0.022 Newton 1.00 0.00
:MIX : MSE1a REG: 5.20E-06 GREED: 0.021 Newton 1.00 0.06
:MIX : MSE1a REG: 7.51E-06 GREED: 0.018 Newton 1.00 0.14
:MIX : MSE1a REG: 4.52E-06 GREED: 0.017 Newton 1.00 0.10
13.1 :MIX : PRATT REG: 1.00E-06 GREED: 0.025
:MIX : MSR1a REG: 1.00E-06 GREED: 0.030 Newton 1.00 0.03
:MIX : MSE1a REG: 1.59E-06 GREED: 0.030 Newton 1.00 0.18
:MIX : MSE1a REG: 2.61E-06 GREED: 0.042 Newton 1.00 0.29
:MIX : MSE1a REG: 3.72E-06 GREED: 0.057 Newton 1.00 0.54
:MIX : MSE1a REG: 3.58E-06 GREED: 0.093 Newton 1.00 0.46
:MIX : PRATT REG: 1.00E-06 GREED: 0.025
:MIX : MSR1 REG: 1.00E-06 GREED: 0.050 Newton 1.00 0.05
:MIX : MSE1 REG: 1.60E-06 GREED: 0.050 Newton 1.00 0.22
:MIX : MSE1 REG: 2.41E-06 GREED: 0.055 Newton 1.00 0.40
On 11/03/2015 02:47 PM, Laurence Marks wrote:
> I am not sure exactly what the problem(s) were, but from you case.scf it
> was "right" that there were Warnings
>
> a) :FCHECK (bottom of case.scf) was large. This is the sum of all the
> forces, and should be small. Particularly for cells without inversion
> one can get bad, highly asymmetric densities in which case MSR1a can
> have problems.
>
> b) The greed is small. Too small a value can be as bad as too large. I
> have struggled with this for years and failed to find a strong ansatz
> for this, although I believe the next release of the mixer will be better.
--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz ⟨https://itp.tugraz.at/⟩
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