<div>thanks for above Mr Ding and Mr Lan answers.</div>
<div>and another related question is whether conv_thr is in &ELECTRONS? is it about scf ?</div>
<div>i don not understand how a flow chart when relaxing ions and its details?<br> hope your kind help </div>
<div><span class="gmail_quote">2007/7/13, Ding Xunlei <<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:dingxunlei@gmail.com" target="_blank">dingxunlei@gmail.com</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Yuehua,<br><br>The default number is :<br>etot_conv_thr=1.D-4<br>forc_conv_thr=1.D-3<br><br>So, 1. Your setting for forc_conv_thr=
1.D-6 is too small.<br> 2. If you do need to set force like that, you need to set etot_conv_thr even smaller, saying 1.D-7. And also, you need to set TRUE smaller than etot_conv_thr, saying 1.D-8.<br><br>Hope it help.
<br><br>Yours sincerely,<br>Ding<br>2007-07-13<br>______________________________________________<br><br>======= 2007-07-13 16:27:54 You have written: =======<br><br>>hello all<br>>i am doing relax.<br>>in my inputfile,
<br>>i use etot_conv_thr=1.D-6<br>> forc_conv_thr=1.D-6<br>>and the output is<br>> atom 1 type 1 force = 0.00000290 0.00000095 -0.00000364<br>> atom 2 type 1 force = 0.00000081
-0.00000108 0.00000033<br>> atom 3 type 1 force = -0.00000435 -0.00000425 -0.00000160<br>> atom 4 type 1 force = -0.00000312 -0.00000321 -0.00000080<br>> atom 5 type 1 force = -
0.00000446 -0.00000036 -0.00000273<br>> atom 6 type 1 force = -0.00000048 0.00000230 0.00000112<br>> atom 7 type 1 force = 0.00000164 0.00000118 0.00000060<br>> atom 8 type 1 force =
0.00000131 -0.00000040 0.00000145<br>> atom 9 type 2 force = -0.00000362 0.00000154 -0.00000201<br>> atom 10 type 2 force = -0.00000029 0.00000191 0.00000302<br>> atom 11 type 2 force =
0.00000576 -0.00000134 0.00000194<br>> atom 12 type 2 force = 0.00000390 0.00000276 0.00000233<br>><br>>Total force = 0.000015 Total SCF correction = 0.000054<br>> SCF correction compared to forces is too large, reduce conv_thr
<br>><br>> The maximum number of steps has been reached.<br>>my qustion is ,force at every atom is ok ,but why the program asks to<br>>reduce conv_thr<br>>my conv_thr is not enough small ?<br>>or my total relax step (50) is not adequate?
<br>>is there any principle about these parameter?<br>>need your help<br>>thanks a lot<br>>--<br>>Xu Yuehua<br>>physics Department of Nanjing university<br>>China<br>><br>>_______________________________________________
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</div><br><br clear="all"><br>-- <br>Xu Yuehua<br>physics Department of Nanjing university<br>China