<div>Dear Y. L. Xie,</div>
<div> I know celldm(2)=b/a,celldm(3)=c/a. My question is why celldm(5) and celldm(6) are equal to 0.495175 in the input file, but equal to 0 in the out file. <br><br> </div>
<div><span class="gmail_quote">2008/5/26, Y.L. Xie <<a href="mailto:xylnew@gmail.com">xylnew@gmail.com</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">在 2008-05-26一的 11:04 +0800，<br>=?GB2312?B?IrPM0620uiIgPHljY2hlbmcubmp1QGdtYWlsLmNvbT4=?=写道：<br>> Dear pwscf users:<br>
Dear Y. C. Cheng,<br>> I checked VCSexample in V4.0, and found a disagreement in the<br> ^^^^^^<br>Please ALWAYS check manual before ask question in this forum.<br><br>> *.in and *.out. For example:<br>
> In the <a href="http://As.vcs00.in">As.vcs00.in</a> file,the system is defined as follows:<br>> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>> + ibrav = 0 ,<br>> + A = 3.70971016 ,<br>
> + B = 3.70971016 ,<br>> + C = 3.70971016 ,<br>> + cosAB = 0.49517470 ,<br>> + cosAC = 0.49517470 ,<br>> + cosBC = 0.49517470 ,<br>> +<br>> + CELL_PARAMETERS cubic<br>> + 0.58012956 0.00000000 0.81452422<br>
> + -0.29006459 0.50240689 0.81452422<br>> + -0.29006459 -0.50240689 0.81452422<br>> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>> In the beginning of As.vcs00.out file,the system is changed.<br>
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>> + bravais-lattice index = 0<br>> + lattice parameter (a_0) = 7.0103 a.u.<br>> + unit-cell volume = 245.3705 (a.u.)^3<br>
> +<br>> + celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)=<br>> 1.000000<br><br>celldm(2)=b/a,celldm(3)=c/a<br>Best<br><br>Xie Y.L.<br><br>> + celldm(4)= 0.495175 celldm(5)= 0.000000 celldm(6)=<br>
> 0.000000<br>> +<br>> + crystal axes: (cart. coord. in units of a_0)<br>> + a(1) = ( 0.580130 0.000000 0.814524 )<br>> + a(2) = ( -0.290065 0.502407 0.814524 )<br>> + a(3) = ( -0.290065 -0.502407 0.814524 )<br>
> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>> a=3.70971016A -> celldm(1)=7.010336a.u. and celldm(2)=celldm(3)=1<br>> celldm(4)=cos(bc)=0.495175<br>> but why celldm(5),celldm(6)are equal to 0?<br>
><br>> --<br>> Y. C. Cheng<br>> Department of Phyics<br>> Nanjing University<br>> Nanjing 210093<br>> P. R. China<br>> Tel: 86-25-83592907<br>> Email: <a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a><br>
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</blockquote></div><br><br clear="all"><br>-- <br>Y. C. Cheng<br>Department of Phyics<br>Nanjing University<br>Nanjing 210093<br>P. R. China<br>Tel: 86-25-83592907<br>Email: <a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a>