[Pw_forum] which criterion does not meet during relax progresss
xu yuehua
njuxuyuehua at gmail.com
Wed Oct 12 04:53:33 CEST 2011
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111012/e88609be/attachment.htm
More information about the Pw_forum
mailing list