<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Hi all,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">some user gave me the following setup of the input file for the namelist SYSTEM and the card  CELL_PARAMETERS<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"> &SYSTEM<br>                       ibrav = 0,<br>                   celldm(1) = 1.8897265,<br>                         nat = 4,<br>                        ntyp = 3,<br>                     ecutwfc = 70,<br>                     ecutrho = 560,<br>                        nbnd = 38,<br> /</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">CELL_PARAMETERS {alat}<br>   3.124623266  -3.124623266   0.000000000<br>  -3.124623266   0.000000000  -3.124623266<br>   3.124623266   3.124623266   0.000000000<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">After
 finishing the calculation with QE 6.3 with the above setup, strangely I
 got two alat values in data-file-schema.xml that are different from 
each other; the first alat value, which is put inside the section 
<input>, is 8.350483329220e0 and the other one, which is inside 
<output>, is 1.889726500000e0 [which is equal to celldm(1)]. Could
 any one tell me why they are different? My guess is that it has to do 
with the CELL_PARAMETERS setup; since it's in {alat}, the elements are 
supposed between -1 & 1, and previously, with other cases using this
 [-1,1] setup in {alat}, I always got the same alat values from the 
<input> & <output> sections?  But Could any one tell me 
the exact reason? Thanks!</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Ryky<br></div></div>