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I mean I need help to know where I can find the information from
which I can calculate "celldm 4-5-6".<br>
<br>
Begin final coordinates<br>
new unit-cell volume = 725.36965 a.u.^3 ( 107.48869 Ang^3
)<br>
<br>
CELL_PARAMETERS (alat= 16.21385015)<br>
1.004657057 0.000000000 0.000000000<br>
0.000000000 0.559585576 0.000000000<br>
0.000000000 0.000000000 0.302702891<br>
<br>
FROM this grid of result I assume Alpha, Beta and Gamma are all 0
(90°).<br>
<br>
<br>
Begin final coordinates<br>
new unit-cell volume = 3018.74953 a.u.^3 ( 447.33252 Ang^3
)<br>
<br>
CELL_PARAMETERS (alat= 9.37304158)<br>
0.998026269 0.000004734 -0.013893833<br>
0.000009261 1.956757114 -0.000006827<br>
-0.117999199 -0.000006751 1.878825464<br>
<br>
BUT from this grid, I guess Alpha, Beta and Gamma are not all equal
to 0.<br>
<br>
And I do not know how to get these values, and never found the
explanation somewhere in many tutorials I downloaded.<br>
<br>
I know is an extremely easy question, but I still do not know the
output format for getting Alpha, Beta and Gamma.<br>
<br>
Sorry for my lack of knowledge.<br>
<br>
I am still stuck<br>
<br>
<br>
<div class="moz-cite-prefix">On 04/06/15 13:46, Paolo Giannozzi
wrote:<br>
</div>
<blockquote
cite="mid:CAPMgbCs1_wJo0A6KA-QNJ+y98JtfBU6=_Q3fbvUD0q_9+Ds7Dw@mail.gmail.com"
type="cite">
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<div dir="ltr">On Thu, Jun 4, 2015 at 2:20 PM, Francesco Pelizza <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:francesco.pelizza@strath.ac.uk" target="_blank">francesco.pelizza@strath.ac.uk</a>></span>
wrote:<br>
<br>
<div class="gmail_extra">
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
I need help please<br>
</blockquote>
<div><br>
</div>
<div>you need help to compute three angles between three
vectors? Sure?<br>
</div>
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