<div>Thank you, Stefano de Gironcoli. But I could not find the meanings of valules in the ave, avec, e, eal, p, tv files.</div>
<div>I note that the these values are defined in vcsmd.f90. However, I could not understand of some variables. Where can I find the declarations of these variables? </div>
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<div><br> WRITE( iun_e, 101 ) ut, ekint, edyn, pv, nst<br> WRITE( iun_eal, 103 ) uta, eka, eta, utl, ekla, etl, nst<br> WRITE( iun_ave, 104 ) avu, avk, nst<br> WRITE( iun_p, 105 ) press, p, avp, nst<br>
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<div class="gmail_quote">On 1 July 2011 16:18, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">the unit of pressure is KBar.. you can know it from the documentation,<br>for instance INPUT_PW.html<br><br>
sometime it's useful.<br><font color="#888888">stefano<br></font>
<div class="im"><br>On 07/01/2011 02:11 AM, Hongsheng Zhao wrote:<br>> On 06/30/2011 10:42 PM, WANG Wei wrote:<br>>> Prof. Giannozzi,<br>>> It should be press=720 ! 72GPa.<br>>> By the way, what are the values of ave, avec, e, eal, p, tv files<br>
>> in the vc-md calculations.<br>> From where you know the unit for press should be Gpa in default? I<br>> think for the other things you mentioned above, perhaps you can find<br>> hints from the same place.<br>
><br>> Regards.<br><br></div>
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