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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi Asa,<br>
In your file look for <br>
<div> End of BFGS Geometry Optimization<br>
<br>
There you will find<br>
<br>
CELL_PARAMETERS (alat= 13.09720000)<br>
1.015188156 0.003146886 -0.001173605<br>
-0.474181460 1.089442373 0.000805052<br>
-0.239311143 -0.538971673 1.306772423<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
Cu 0.328415750 0.859385606 0.088742021<br>
Cu 0.671584250 0.140614394 0.911257979<br>
K 0.167018869 0.801347159 0.491937561<br>
K 0.832981131 0.198652841 0.508062439<br>
Na 0.168085971 0.118294975 0.909475609<br>
Na 0.831914029 0.881705025 0.090524391<br>
Si 0.314793931 0.174462808 0.354726705<br>
Si 0.685206069 0.825537192 0.645273295<br>
Si 0.340170282 0.612141486 0.777395305<br>
Si 0.659829718 0.387858514 0.222604695<br>
Si 0.463511734 0.290998327 0.708095658<br>
Si 0.536488266 0.709001673 0.291904342<br>
Si 0.066869474 0.352645648 0.221949747<br>
Si 0.933130526 0.647354352 0.778050253<br>
O 0.458800144 0.773027846 0.940418013<br>
O 0.541199856 0.226972154 0.059581987<br>
O 0.371115727 0.187080894 0.525894662<br>
O 0.628884273 0.812919106 0.474105338<br>
O 0.457435947 0.675332651 0.657216818<br>
O 0.542564053 0.324667349 0.342783182<br>
O 0.054528553 0.805280864 0.942949234<br>
O 0.945471447 0.194719136 0.057050766<br>
O 0.212809942 0.956933108 0.243386073<br>
O 0.787190058 0.043066892 0.756613927<br>
O 0.086349622 0.565431959 0.705391223<br>
O 0.913650378 0.434568041 0.294608777<br>
O 0.574454929 0.879442755 0.234183849<br>
O 0.425545071 0.120557245 0.765816151<br>
O 0.679884769 0.600273738 0.238839180<br>
O 0.320115231 0.399726262 0.761160820<br>
O 0.281471323 0.545887930 0.240026198<br>
O 0.718528677 0.454112070 0.759973802<br>
O 0.862437391 0.741701256 0.663672041<br>
O 0.137562609 0.258298744 0.336327959<br>
End final coordinates<br>
<br>
<br>
<br>
A final scf calculation at the relaxed structure.<br>
The G-vectors are recalculated for the final unit cell<br>
Results may differ from those at the preceding step.<br>
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<div style="font-family:Tahoma; font-size:13px"><font style="font-family:Helvetica" size="2"><span style="font-size:10pt">---<br>
Prof. Niels R. Walet Phone: +44(0)1613063693<br>
School of Physics and Astronomy Fax: +44(0)1613064303<br>
The University of Manchester Mobile: +44(0)7516622121<br>
Manchester, M13 9PL, UK room 7.7, Schuster Building<br>
email: Niels.Walet@manchester.ac.uk<br>
web: <a href="../../owa/redir.aspx?C=8f9098c1943846dcba17536b8618a38a&URL=http%3a%2f%2fwww.theory.physics.manchester.ac.uk%2f%7emccsnrw" target="_blank">
http://www.theory.physics.manchester.ac.uk/~mccsnrw</a></span></font></div>
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<div style="direction: ltr;" id="divRpF499027"><font face="Tahoma" size="2" color="#000000"><b>From:</b> Alvaro Santos Alves [asa@uefs.br]<br>
<b>Sent:</b> 09 September 2015 19:44<br>
<b>To:</b> Niels Walet<br>
<b>Cc:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> Re: [Pw_forum] vc-relax<br>
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<div dir="ltr">Dear Bang and Niels. Good afternoon. First, thank you for your attention. My first message was not really very clear. Therefore, I am attaching the output file.<br>
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<div style="font-size:12.8px">Álvaro Santos Alves</div>
<div style="font-size:12.8px">Universidade Estadual de Feira de Santana, Bahia, Brazil</div>
<div style="font-size:12.8px">Departamento de Física</div>
<div style="font-size:12.8px">Laboratório de Física de Materiais.</div>
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<div class="gmail_extra"><br>
<div class="gmail_quote">2015-09-09 11:17 GMT-03:00 Niels Walet <span dir="ltr"><<a href="mailto:Niels.Walet@manchester.ac.uk" target="_blank">Niels.Walet@manchester.ac.uk</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex; border-left:1px #ccc solid; padding-left:1ex">
Dear Asa,<br>
<br>
As Bang already says, your message is not very clear on details. Normally when running vc-relax pw.x will do a final self-consistent calculation after the relaxiation has converged. You can definitely extract cell parameters at that point (positions and celldm);
I have done so many times.<br>
<br>
There is a weakness, and sometimes the code crashes at the point of doing this self-consistent calculation (when the unit/super cell has changed too much). Even at that point, you can use the final output of the code to reconstruct the positions and the cell
shape. A good way to check is to use the scripts for xcrysden; the "videos" xcrysden makes are usually a very good test of the minimisation, and will show you what happens.<span class="HOEnZb"><font color="#888888"><br>
<br>
Niels<br>
<br>
-- <br>
Prof. Niels R. Walet Phone: <a href="tel:%2B44%280%291613063693" value="+441613063693" target="_blank">
+44(0)1613063693</a><br>
School of Physics and Astronomy Fax: <a href="tel:%2B44%280%291613064303" value="+441613064303" target="_blank">
+44(0)1613064303</a><br>
The University of Manchester Mobile: <a href="tel:%2B44%280%297516622121" value="+447516622121" target="_blank">
+44(0)7516622121</a><br>
Manchester, M13 9PL<br>
<a href="mailto:Niels.Walet@manchester.ac.uk" target="_blank">Niels.Walet@manchester.ac.uk</a>
<a href="http://theory.physics.manchester.ac.uk/~mccsnrw" rel="noreferrer" target="_blank">
http://theory.physics.manchester.ac.uk/~mccsnrw</a><br>
<br>
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