[Wien] [Warning message: Sum of forces not small, possible numerical issues]
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Fri Apr 6 15:18:09 CEST 2018
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
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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