[Wien] [Warning message: Sum of forces not small, possible numerical issues]
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Wed Apr 18 08:55:41 CEST 2018
Dear Prof. Marks and Peter,
Sorry for the delay in reply.
I followed your suggestions and did a simple scf.
Now I see forces are less than 5mRyd/au or negative on most of the atoms
except on three "H" atom in CH3NH3PbI3 structure where I am getting ~12
mRyd/au.
I am mentioning :. FOR013 for atom number 13 along with fcheck
[bhamu at bhamu-pmc]$grep :FGL013 *.scf
:FOR013: 13.ATOM 169.039 -30.643 -61.735
-154.351 partial forces
:FOR013: 13.ATOM 159.798 -28.662 -58.657
-145.853 partial forces
:FOR013: 13.ATOM 138.173 -23.942 -51.530
-125.949 partial forces
:FOR013: 13.ATOM 44.735 -6.229 -18.200
-40.388 partial forces
:FOR013: 13.ATOM 84.208 15.271 30.149
77.128 partial forces
:FOR013: 13.ATOM 99.047 16.328 36.983
90.421 partial forces
:FOR013: 13.ATOM 85.965 13.872 32.473
78.378 partial forces
:FOR013: 13.ATOM 54.272 8.865 20.913
49.290 partial forces
:FOR013: 13.ATOM 34.760 5.776 13.677
31.429 partial forces
:FOR013: 13.ATOM 23.617 4.046 9.520
21.231 partial forces
:FOR013: 13.ATOM 16.518 2.821 6.948
14.718 partial forces
:FOR013: 13.ATOM 24.506 3.900 9.821
22.110 partial forces
:FOR013: 13.ATOM 13.442215 2.158986 5.152247 *12.226458
total forces*
[bhamu at bhamu-pmc]$grep :FCHECK *.scf
:FCHECK: Sum of forces 13.692019325 -3.440247228
-23.934499318
[bhamu at bhamu-pmc]$
So, I have some further queries:
(1) I should not to force minimization (MSR1a/ -min/min_lapw) and only -fc
2 may be okay with proper convergence parameters. Please correct me if I am
wrong.
(2) As I am using TEMPS so I am not able to grep :GAP. How to grep :GAP?
(3) I tested some scfs for the present case and scf with -fc xx -it
switches is faster (in my case speed is double) than simple scf (-ec xx -cc
yy). Why?
(4) May I just set the proper convergence parameters in scf dir already
having conversed structure with crude convergence parameters (ec 0.1 -cc
0.1 -fc 10 -it) and start scf?
Kind regards
Bhamu
On Fri, Apr 6, 2018 at 6:58 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:
> My opinion.
>
> Use *TEMPS* not *TEMP*. It won't matter much but I consider it more
> rigorous. I normally use TEMPS 0.0018 which is room temperature. (I have
> rarely seen large values help, I think that is a relic of old mixers.)
>
> :FCHECK can be positive or negative, that does not matter. It should
> become small as the forces and charge density converges. (Of course using a
> centro-symmetric structure is better if possible.)
>
> On Fri, Apr 6, 2018 at 8:18 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
> wrote:
>
>>
>> Thanks Prof. Peter,
>>
>> There are some more queries.
>>
>> For the present system, ~3-3.5 is best-reported rmt. Prof. Oleg reported
>> 3.5 in his Sci. Rep. paper while in one of my earlier case I used 3 which
>> was fine to me. So I kept rmt 3 in the present case.
>>
>> Yes, I am using 16 core here.
>>
>> The strategy told by Prof. Lawrence is similar to yours. So definitely, I
>> will run a crude convergence before structure optimization (after getting
>> the final conclusion from present scf).
>>
>> What should I do if :FCHECK are negative? can it be or I should worry? I
>> see :FCHECK is oscillating (see below).
>>
>> In all test case of the present calculation, should increase LVNS from 4
>> to 6 in case.in1(c)? or in final. I never tested it so do not know how it
>> will affect the calculation.
>>
>>
>>
>> *Can I use TEMP 0.002 instead of TETRA? *
>> If I am not wrong, them in case of MSR1a the :FOR will work after final
>> scf!
>>
>>
>> :FCHECK: Sum of forces -69.940627520 74.707201466
>> 256.655266254
>> :FCHECK: Sum of forces -64.560329574 73.360823345
>> 231.480485436
>> :FCHECK: Sum of forces -48.034175166 65.104093472
>> 166.986223927
>> :FCHECK: Sum of forces -35.064695164 59.878383059
>> 106.378782186
>> :FCHECK: Sum of forces 1.658948381 44.163592598
>> -28.823131541
>> :FCHECK: Sum of forces -1.715900623 54.670180112
>> -38.208248369
>> :FCHECK: Sum of forces -44.599628242 84.665399276
>> 80.309287437
>> :FCHECK: Sum of forces -104.389046420 114.231138278
>> 298.688183293
>> :FCHECK: Sum of forces -146.872184802 138.002715039
>> 506.089724144
>> :FCHECK: Sum of forces -139.929513824 116.740866115
>> 514.542253158
>> :FCHECK: Sum of forces -44.458957001 53.512685999
>> 90.795768329
>> :FCHECK: Sum of forces -21.346540908 53.389897235
>> -190.728160314
>> :FCHECK: Sum of forces -62.241454337 85.443479855
>> -99.767209873
>> :FCHECK: Sum of forces -33.315408954 60.975140246
>> 18.014683106
>> :FCHECK: Sum of forces 22.819602947 -13.223462643
>> 257.628716681
>> :FCHECK: Sum of forces -30.714958092 40.048468655
>> 258.360331510
>>
>>
>>
>> regards
>>
>> Bhamu
>>
>> On Fri, Apr 6, 2018 at 5:01 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at
>> > wrote:
>>
>>> To be efficient you should:
>>>
>>> Start with an RKmax 0f 2.5 or 3.75 instead of 3 (check later)
>>>
>>> Reduce k-points to 2x2x1 (check later).
>>>
>>> run -it -p -fc 10 # crude convergence before structure optimization !
>>> # -p because you want to use the 16 cores. You have
>>> to define a suitable .machines file ! Are you sure you are using more than
>>> 1 core right now ???
>>>
>>> Once this is converged, check forces (are they so big that you need to
>>> relax ? and :FCHECK. If :FCHECK is still large at the end, probalby your
>>> spheres are not ok. And in addition you should increase LVNS from 4 to 6 in
>>> case.in1(c).
>>>
>>> save, and only then start a run -p -it -min
>>>
>>>
>>> On 04/06/2018 12:49 PM, Dr. K. C. Bhamu wrote:
>>>
>>>> Thank you Prof. Lyudmila for the inlined reply.
>>>>
>>>> I shall mention the optimization process: I am using run_lapw
>>>> ............ -it -min to relax the structure with TETRA (default), rmt 3,
>>>> kpt 50 (4x4x2), PBE. Organometallic system (Hybrideperovskite).
>>>>
>>>> I am not sure whether my scf is going well or not because I do not see
>>>> any such message.
>>>> My main concern is about too much time (~40 minutes on 16 core) for one
>>>> scf cycle and this warning.
>>>>
>>>>
>>>> Could you please have a look at my further queries:
>>>>
>>>>
>>>> 06.04.2018 10:09, Dr. K. C. Bhamu wrote:
>>>>
>>>> :WARN
>>>> :WARNING Sum of forces not small, possible numerical issues
>>>>
>>>> I'd look attentively around this place in the scf.
>>>>
>>>>
>>>>
>>>> I do not find anything in scf with this statment or part of this
>>>> statment. Also, as per my excersie, nothing is mentioned in mailing list
>>>> for such warnings.
>>>>
>>>>
>>>>
>>>> below is constructive output from six scf cycles:
>>>>
>>>> All looks good, though I do not know what is :ADIST. Something
>>>> connected with MSR1a option.
>>>>
>>>> :ADIST Largest Distance 1.71E+02 mau for atom 18
>>>> :ADIST Largest Distance 1.67E+02 mau for atom 32
>>>> :ADIST Largest Distance 1.20E+02 mau for atom 32
>>>> :ADIST Largest Distance 5.87E+01 mau for atom 32
>>>>
>>>>
>>>> :ADIST represents the distance between atoms (Pg number 212 UG). Atom
>>>> 18 and 32 are H. in the 12th Cycle :FGL is positive for both and is around
>>>> ~40mRyd/au.
>>>>
>>>>
>>>> Too large forces appear and movement of the atoms becomes too large.
>>>>
>>>> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE
>>>> SYSTEM:
>>>> :FGL018: 18.ATOM -228.797027515 -110.869626478
>>>>
>>>>
>>>> I think that mixer is very clever program, so this possibility is
>>>> taken into account, and it wiil correctly treat this data.
>>>>
>>>>
>>>> results from :FGL and hence from :FCHECK is varying. In first cycle the
>>>> total forces from :FCHECK was very small and in the 8th Cycle total forces
>>>> are too high. The average totla force on each atom is
>>>>
>>>>
>>>> results from FCHECk and FR are below (in 12th scf cycle):
>>>> FCHECK *.scf
>>>> > :FCHECK: Sum of forces -69.940627520 74.707201466
>>>> 256.655266254
>>>> > :FCHECK: Sum of forces -64.560329574 73.360823345
>>>> 231.480485436
>>>> > :FCHECK: Sum of forces -48.034175166 65.104093472
>>>> 166.986223927
>>>> > :FCHECK: Sum of forces -35.064695164 59.878383059
>>>> 106.378782186
>>>> > :FCHECK: Sum of forces 1.658948381 44.163592598
>>>> -28.823131541
>>>> > :FCHECK: Sum of forces -1.715900623 54.670180112
>>>> -38.208248369
>>>> > :FCHECK: Sum of forces -44.599628242 84.665399276
>>>> 80.309287437
>>>> > :FCHECK: Sum of forces -104.389046420 114.231138278
>>>> 298.688183293
>>>> > :FCHECK: Sum of forces -146.872184802 138.002715039
>>>> 506.089724144
>>>> > :FCHECK: Sum of forces -139.929513824 116.740866115
>>>> 514.542253158
>>>> > :FCHECK: Sum of forces -44.458957001 53.512685999
>>>> 90.795768329
>>>> > :FCHECK: Sum of forces -21.346540908 53.389897235
>>>> -190.728160314
>>>>
>>>>
>>>> :FR *.scf
>>>>
>>>> > :FRMSA: (mRyd/au) 684.75( 18) 482.59 RMS (au) 2.11E-03 MAX 3.34E-03
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 666.97( 18) 473.06 RMS (au) 6.32E-03 MAX 1.00E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 620.05( 18) 446.96 RMS (au) 7.70E-03 MAX 1.22E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 564.83( 18) 415.40 RMS (au) 2.26E-02 MAX 3.60E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 410.77( 18) 314.76 RMS (au) 3.10E-02 MAX 5.00E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 228.80( 18) 169.19 RMS (au) 3.10E-02 MAX 5.00E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 65.91( 17) 47.66 RMS (au) 1.16E-02 MAX 2.21E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 57.84( 9) 41.34 RMS (au) 9.47E-03 MAX 1.98E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 76.92( 35) 55.05 RMS (au) 7.92E-03 MAX 2.08E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 68.91( 21) 60.53 RMS (au) 8.58E-03 MAX 1.53E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 59.32( 25) 53.55 RMS (au) 7.45E-03 MAX 1.32E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>> > :FRMSA: (mRyd/au) 64.13( 13) 54.92 RMS (au) 6.46E-03 MAX 1.04E-02
>>>> :F-cond.(mRyd/au) 2.00 F
>>>>
>>>>
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>>>>
>>> --
>>>
>>> P.Blaha
>>> ------------------------------------------------------------
>>> --------------
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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>>
>>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
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