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Hey Yuehua,<br>
<br>
I think that means the program was not able to optimized the
structure with the parameter you provided.<br>
Try to reduce etot_conv_thr or to increase the maximum number of
steps by setting nstep.<br>
Hope it helps,<br>
<br>
Éric.<br>
<br>
On 10/11/2011 10:53 PM, xu yuehua wrote:
<blockquote
cite="mid:CABZKPKD9mLX_abWv-ySW+i61FnD28kzSL0Ro0OoyR5X0aC14Kg@mail.gmail.com"
type="cite">
<div>Hi, all</div>
<div> </div>
<div>I relaxed a system, my relaxation criterion is <br
clear="all">
etot_conv_thr=1.D-5<br>
forc_conv_thr=1.D-4, </div>
<div>and conv_thr = 1.D-8 , </div>
<div> </div>
<div>and in my output file, i see the force_conv_thr is met, and
the conv_thr seems also met.</div>
<div>for in the last relaxation step, the printed information is :</div>
<div> </div>
<div><br>
<em>! total energy = -551.13047812 Ry<br>
Harris-Foulkes estimate = -551.13047807 Ry<br>
estimated scf accuracy < 2.4E-11 Ry<br>
<br>
The total energy is the sum of the following terms:<br>
<br>
one-electron contribution = -2144.14675345 Ry<br>
hartree contribution = 1097.77738769 Ry<br>
xc contribution = -134.85772630 Ry<br>
ewald contribution = 630.09661393 Ry<br>
<br>
convergence has been achieved in 9 iterations<br>
<br>
Forces acting on atoms (Ry/au):<br>
<br>
atom 1 type 2 force = 0.00006652
0.00001074 0.00001717<br>
atom 2 type 1 force = -0.00001149
-0.00003650 0.00002296<br>
atom 3 type 1 force = 0.00002092
0.00003527 0.00001095<br>
atom 4 type 2 force = -0.00006106
-0.00005036 0.00002893<br>
atom 5 type 1 force = 0.00012199 -0.00005785
-0.00011993<br>
atom 6 type 1 force = -0.00005472
0.00002358 0.00009707<br>
atom 7 type 2 force = 0.00003025
0.00003532 0.00004727<br>
atom 8 type 1 force = 0.00001390
0.00009541 0.00000283<br>
atom 9 type 1 force = -0.00007213 -0.00012498
-0.00005854<br>
atom 10 type 2 force = -0.00000989 -0.00001883
-0.00002476<br>
atom 11 type 1 force = 0.00002862
-0.00010630 0.00001950<br>
atom 12 type 1 force = 0.00000813 0.00006367
-0.00002737<br>
atom 13 type 2 force = -0.00010953
0.00005997 0.00012796<br>
atom 14 type 1 force = 0.00012468
0.00004819 0.00006199<br>
atom 15 type 1 force = -0.00003227 -0.00002568
-0.00012529<br>
atom 16 type 2 force = 0.00000131
0.00002155 0.00006799<br>
atom 17 type 1 force = 0.00002056
0.00002091 0.00006192<br>
atom 18 type 1 force = -0.00004895 -0.00000474
-0.00012101<br>
atom 19 type 2 force = -0.00000208
-0.00000446 0.00003292<br>
atom 20 type 1 force = -0.00003014
0.00001046 0.00005040<br>
atom 21 type 1 force = -0.00000665 0.00000012
-0.00002565<br>
atom 22 type 2 force = 0.00004366 0.00001375
-0.00003139<br>
atom 23 type 1 force = 0.00001038 0.00000199
-0.00004611<br>
atom 24 type 1 force = 0.00000001
-0.00002044 0.00003004<br>
atom 25 type 2 force = -0.00000668
-0.00002989 0.00007813<br>
atom 26 type 1 force = 0.00003097
-0.00004437 0.00003757<br>
atom 27 type 1 force = 0.00001552 0.00000595
-0.00005710<br>
atom 28 type 2 force = 0.00001236
0.00004340 0.00012950<br>
atom 29 type 1 force = -0.00002372 0.00002505
-0.00007569<br>
atom 30 type 1 force = 0.00003122
0.00000291 0.00000276<br>
atom 31 type 2 force = -0.00001390 -0.00010264
-0.00009180<br>
atom 32 type 1 force = 0.00004590
0.00003207 0.00003011<br>
atom 33 type 1 force = -0.00002671 0.00005738
-0.00001122<br>
atom 34 type 2 force = -0.00001380 -0.00001243
-0.00005321<br>
atom 35 type 1 force = -0.00002033
0.00001199 0.00006508<br>
atom 36 type 1 force = 0.00001161 -0.00000439
-0.00003033<br>
atom 37 type 2 force = -0.00008127
0.00002129 0.00005130<br>
atom 38 type 1 force = -0.00004667 -0.00008260
-0.00004117<br>
atom 39 type 1 force = 0.00000793 0.00013767
-0.00000675<br>
atom 40 type 2 force = 0.00001123
-0.00004604 0.00006549<br>
atom 41 type 1 force = 0.00003825 0.00001125
-0.00000180<br>
atom 42 type 1 force = -0.00005610 0.00001922
-0.00008202<br>
atom 43 type 2 force = -0.00001184 0.00000509
-0.00002456<br>
atom 44 type 1 force = -0.00005112
-0.00001419 0.00000597<br>
atom 45 type 1 force = 0.00009312 -0.00000567
-0.00002162<br>
atom 46 type 2 force = -0.00002442
-0.00003492 0.00009560<br>
atom 47 type 1 force = -0.00005855 0.00002530
-0.00010962<br>
atom 48 type 1 force = 0.00008502 -0.00001219
-0.00005446<br>
<br>
Total force = 0.000643 Total SCF correction =
0.000037</em></div>
<div><em></em> </div>
<div><em>entering subroutine stress ...<br>
<br>
total stress (Ry/bohr**3)
(kbar) P= -1.92<br>
-0.00001798 0.00000011 0.00000000 -2.64
0.02 0.00<br>
0.00000011 -0.00001708 0.00000001 0.02
-2.51 0.00<br>
0.00000000 0.00000001 -0.00000407 0.00
0.00 -0.60<br>
<br>
<br>
The maximum number of steps has been reached.<br>
<br>
End of BFGS Geometry Optimization</em></div>
<div> </div>
<div> Ie. the code saying <em>The maximum number of steps has
been reached.</em> 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?</div>
<div> </div>
<div>i wish someone could have a look at the output. Thanks a lot
!</div>
<div> </div>
<div> </div>
<div> </div>
<div> </div>
<div><br>
-- <br>
Yuehua Xu<br>
Group of Computational Condensed Matter Physics, <br>
National Laboratory of Solid State Microstructures and
Department of Physics, <br>
Nanjing University,<br>
Nanjing 210093,<br>
P. R. China<br>
<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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</blockquote>
<br>
<div class="moz-signature">-- <br>
<center>
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<em>
Be the change you wish to see in the world<br>
</em>
<small>
<font color="#946e8c">
— Mahatma Gandhi —<br>
</font></small>
<br>
<a
href="http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986">Dr.
Éric Germaneau</a><br>
<br>
Graduate University of Chinese Academy of Sciences<br>
College of Physical Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
<br>
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