<div>hi all :</div>
<div>i have a question about the out file of relax :</div>
<div>for example :sometimes :the end of file is like:</div>
<div>.........</div>
<p> convergence has been achieved</p>
<p> Forces acting on atoms (Ry/au):</p>
<p> atom 1 type 1 force = -0.00016739 0.00006788 0.00006825<br> atom 2 type 1 force = 0.00000361 0.00001673 -0.00004580<br> atom 3 type 1 force = 0.00007761 0.00005882
0.00004672<br> atom 4 type 1 force = 0.00003052 0.00004707 0.00002272<br> atom 5 type 1 force = 0.00001339 0.00015088 -0.00012165<br> atom 6 type 1 force = -0.00010455 -0.00002068
-0.00010771<br> atom 7 type 1 force = -0.00009487 -0.00001394 0.00006473<br> atom 8 type 1 force = -0.00000214 -0.00007630 0.00001052<br> atom 9 type 1 force = 0.00002701
0.00001038 0.00000479<br> atom 10 type 1 force = 0.00008230 0.00004823 0.00012935<br> atom 11 type 2 force = 0.00015243 -0.00016928 -0.00010298<br> atom 12 type 2 force = -0.00004574
-0.00002796 0.00000972<br> atom 13 type 2 force = 0.00003206 0.00001371 -0.00009648<br> atom 14 type 2 force = 0.00000462 -0.00000415 0.00003920<br> atom 15 type 2 force = -
0.00000887 -0.00010141 0.00007861</p>
<p> Total force = 0.000506 Total SCF correction = 0.000024</p>
<p><br> entering subroutine stress ...</p>
<p> total stress (Ry/bohr**3) (kbar) P= -0.60<br> -0.00001045 -0.00000009 0.00000000 -1.54 -0.01 0.00<br> -0.00000009 -0.00001053 -0.00000015 -0.01 -
1.55 -0.02<br> 0.00000000 -0.00000015 0.00000867 0.00 -0.02 1.27</p>
<p><br> <font color="#ff0000"> The maximum number of steps has been reached.</font></p>
<p><font color="#ff0000"> End of BFGS Geometry Optimization</font></p>
<p><font color="#ff0000">and sometimes the same part of the outfile:<br></font></p>
<p> <font color="#000000">convergence has been achieved</font></p>
<p><font color="#000000"> Forces acting on atoms (Ry/au):</font></p>
<p><font color="#000000"> atom 1 type 1 force = 0.00000253 -0.00000639 -0.00002497<br> atom 2 type 1 force = -0.00000977 0.00007654 0.00003837<br> atom 3 type 1 force = 0.00001686
-0.00000393 -0.00003744<br> atom 4 type 1 force = -0.00002517 -0.00008976 -0.00005193<br> atom 5 type 1 force = 0.00002007 0.00000939 -0.00004732<br> atom 6 type 1 force =
0.00007598 -0.00004787 -0.00003895<br> atom 7 type 1 force = -0.00004187 -0.00005210 -0.00004987<br> atom 8 type 1 force = 0.00007160 0.00002922 -0.00003445<br> atom 9 type 1 force = -
0.00002615 -0.00003529 0.00005795<br> atom 10 type 1 force = -0.00006129 0.00004927 0.00009998<br> atom 11 type 2 force = -0.00005381 0.00007155 0.00007934<br> atom 12 type 2 force =
0.00000162 0.00002190 -0.00004511<br> atom 13 type 2 force = 0.00000934 -0.00002334 -0.00004641<br> atom 14 type 2 force = 0.00003732 -0.00001936 0.00003124<br> atom 15 type 2 force = -
0.00001727 0.00002015 0.00006958</font></p>
<p><font color="#000000"> Total force = 0.000311 Total SCF correction = 0.000021</font></p>
<p><br><font color="#000000"> entering subroutine stress ...</font></p>
<p><font color="#000000"> total stress (Ry/bohr**3) (kbar) P= -1.13<br> -0.00001084 0.00000003 0.00000019 -1.59 0.01 0.03<br> 0.00000003 -0.00001082 -0.00000037
0.01 -1.59 -0.05<br> 0.00000019 -0.00000037 -0.00000140 0.03 -0.05 -0.21</font></p>
<p><br><font color="#000000"> </font><font color="#ff0000"> bfgs converged in 27 scf cycles and 24 bfgs steps</font></p>
<p><font color="#ff0000"> End of BFGS Geometry Optimization</font></p>
<p><font color="#ff0000"> Final energy = -172.2464671441 Ry</font></p>
<div>the red are different ,so i worried about the former is not convergence,because i set the step is 50.</div>
<div>is that so ?</div>
<div>i need your help .</div>
<div>thank you <br clear="all"><br>-- <br>Xu Yuehua<br>physics Department of Nanjing university<br>China </div>