[Pw_forum] which criterion does not meet during relax progresss
Éric Germaneau
germaneau at gucas.ac.cn
Wed Oct 12 17:48:04 CEST 2011
Hey Yuehua,
I think that means the program was not able to optimized the structure
with the parameter you provided.
Try to reduce etot_conv_thr or to increase the maximum number of steps
by setting nstep.
Hope it helps,
Éric.
On 10/11/2011 10:53 PM, xu yuehua wrote:
> Hi, all
> I relaxed a system, my relaxation criterion is
> etot_conv_thr=1.D-5
> forc_conv_thr=1.D-4,
> and conv_thr = 1.D-8 ,
> and in my output file, i see the force_conv_thr is met, and the
> conv_thr seems also met.
> for in the last relaxation step, the printed information is :
>
> /! total energy = -551.13047812 Ry
> Harris-Foulkes estimate = -551.13047807 Ry
> estimated scf accuracy < 2.4E-11 Ry
>
> The total energy is the sum of the following terms:
>
> one-electron contribution = -2144.14675345 Ry
> hartree contribution = 1097.77738769 Ry
> xc contribution = -134.85772630 Ry
> ewald contribution = 630.09661393 Ry
>
> convergence has been achieved in 9 iterations
>
> Forces acting on atoms (Ry/au):
>
> atom 1 type 2 force = 0.00006652 0.00001074 0.00001717
> atom 2 type 1 force = -0.00001149 -0.00003650 0.00002296
> atom 3 type 1 force = 0.00002092 0.00003527 0.00001095
> atom 4 type 2 force = -0.00006106 -0.00005036 0.00002893
> atom 5 type 1 force = 0.00012199 -0.00005785 -0.00011993
> atom 6 type 1 force = -0.00005472 0.00002358 0.00009707
> atom 7 type 2 force = 0.00003025 0.00003532 0.00004727
> atom 8 type 1 force = 0.00001390 0.00009541 0.00000283
> atom 9 type 1 force = -0.00007213 -0.00012498 -0.00005854
> atom 10 type 2 force = -0.00000989 -0.00001883 -0.00002476
> atom 11 type 1 force = 0.00002862 -0.00010630 0.00001950
> atom 12 type 1 force = 0.00000813 0.00006367 -0.00002737
> atom 13 type 2 force = -0.00010953 0.00005997 0.00012796
> atom 14 type 1 force = 0.00012468 0.00004819 0.00006199
> atom 15 type 1 force = -0.00003227 -0.00002568 -0.00012529
> atom 16 type 2 force = 0.00000131 0.00002155 0.00006799
> atom 17 type 1 force = 0.00002056 0.00002091 0.00006192
> atom 18 type 1 force = -0.00004895 -0.00000474 -0.00012101
> atom 19 type 2 force = -0.00000208 -0.00000446 0.00003292
> atom 20 type 1 force = -0.00003014 0.00001046 0.00005040
> atom 21 type 1 force = -0.00000665 0.00000012 -0.00002565
> atom 22 type 2 force = 0.00004366 0.00001375 -0.00003139
> atom 23 type 1 force = 0.00001038 0.00000199 -0.00004611
> atom 24 type 1 force = 0.00000001 -0.00002044 0.00003004
> atom 25 type 2 force = -0.00000668 -0.00002989 0.00007813
> atom 26 type 1 force = 0.00003097 -0.00004437 0.00003757
> atom 27 type 1 force = 0.00001552 0.00000595 -0.00005710
> atom 28 type 2 force = 0.00001236 0.00004340 0.00012950
> atom 29 type 1 force = -0.00002372 0.00002505 -0.00007569
> atom 30 type 1 force = 0.00003122 0.00000291 0.00000276
> atom 31 type 2 force = -0.00001390 -0.00010264 -0.00009180
> atom 32 type 1 force = 0.00004590 0.00003207 0.00003011
> atom 33 type 1 force = -0.00002671 0.00005738 -0.00001122
> atom 34 type 2 force = -0.00001380 -0.00001243 -0.00005321
> atom 35 type 1 force = -0.00002033 0.00001199 0.00006508
> atom 36 type 1 force = 0.00001161 -0.00000439 -0.00003033
> atom 37 type 2 force = -0.00008127 0.00002129 0.00005130
> atom 38 type 1 force = -0.00004667 -0.00008260 -0.00004117
> atom 39 type 1 force = 0.00000793 0.00013767 -0.00000675
> atom 40 type 2 force = 0.00001123 -0.00004604 0.00006549
> atom 41 type 1 force = 0.00003825 0.00001125 -0.00000180
> atom 42 type 1 force = -0.00005610 0.00001922 -0.00008202
> atom 43 type 2 force = -0.00001184 0.00000509 -0.00002456
> atom 44 type 1 force = -0.00005112 -0.00001419 0.00000597
> atom 45 type 1 force = 0.00009312 -0.00000567 -0.00002162
> atom 46 type 2 force = -0.00002442 -0.00003492 0.00009560
> atom 47 type 1 force = -0.00005855 0.00002530 -0.00010962
> atom 48 type 1 force = 0.00008502 -0.00001219 -0.00005446
>
> Total force = 0.000643 Total SCF correction = 0.000037/
> //
> /entering subroutine stress ...
>
> total stress (Ry/bohr**3) (kbar)
> P= -1.92
> -0.00001798 0.00000011 0.00000000 -2.64 0.02 0.00
> 0.00000011 -0.00001708 0.00000001 0.02 -2.51 0.00
> 0.00000000 0.00000001 -0.00000407 0.00 0.00 -0.60
>
>
> The maximum number of steps has been reached.
>
> End of BFGS Geometry Optimization/
> Ie. the code saying /The maximum number of steps has been reached./
> the relaxation is not convergence. I am puzzled the etot_conv_thr
> does not meet ?? The etot_conv_thr is not high, and the nstep is
> already 200. try a lower etot_conv_thr?
> i wish someone could have a look at the output. Thanks a lot !
>
> --
> Yuehua Xu
> Group of Computational Condensed Matter Physics,
> National Laboratory of Solid State Microstructures and Department of
> Physics,
> Nanjing University,
> Nanjing 210093,
> P. R. China
>
>
>
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--
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---
Dr. Éric Germaneau
<http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986>
Graduate University of Chinese Academy of Sciences
College of Physical Sciences
Yuquan Road 19A
Beijing 100049
China
/Please, if possible, don't send me MS Word or PowerPoint attachments
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