[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

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