[QE-users] different alat values in data-file-schema.xml

[Ryky Nelson]

Hi all,

some user gave me the following setup of the input file for the namelist
SYSTEM and the card  CELL_PARAMETERS

 &SYSTEM
                       ibrav = 0,
                   celldm(1) = 1.8897265,
                         nat = 4,
                        ntyp = 3,
                     ecutwfc = 70,
                     ecutrho = 560,
                        nbnd = 38,
 /
CELL_PARAMETERS {alat}
   3.124623266  -3.124623266   0.000000000
  -3.124623266   0.000000000  -3.124623266
   3.124623266   3.124623266   0.000000000

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!

Ryky
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