<div>Hi, all</div>
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<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>
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<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>
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<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>
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<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>
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<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>
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<div>i wish someone could have a look at the output. Thanks a lot !</div>
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<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>
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