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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