[Pw_forum] Reading *.out file

[Lorenzo Paulatto]

Dear Amar,
the value of celldm stays the same, but the CELL_PARAMETERS change (you 
can find hem in the output, can't you?). At the end you can either reuse 
the final cell parameters as-is (by setting ibrav=0), or compute the 
values of celldm(1..6) from them, which while boring should not be too 
difficult.

In QE 6.2 I've uploaded a little crappy python script that returns 
celldm values from the cell parameters in the least efficient way 
possible. Check PW/tool/cell2ibrav.py

usage: cell2ibrav.py [-h] [-i ibrav] [-c a1x a1y a1z a2x a2y a2z a3x a3y 
a3z]
                      [-A | -B | --alat ALAT] [--celldm 1 2 3 4 5 6] [-t 
THR]
                      [-k THR] [-x /path/to/ibrav2cell.x]

optional arguments:
   -h, --help            show this help message and exit
   -i ibrav              ibrav value to explore, can be repeated 
(default: all)
   -c a1x a1y a1z a2x a2y a2z a3x a3y a3z
                         cell parameters (default: read from standard input)
   -A                    cell is entered in Agstrom units
   -B                    cell is entered in Bohr units (default)
   --alat ALAT           cell is entered in units of alat (in bohr)
   --celldm 1 2 3 4 5 6  initial values of celldm(1..6), you have to specify
                         all 6 or none (default: 1 1 1 .5 .5 .5)
   -t THR                match threshold
   -k THR                convergence threshold
   -x /path/to/ibrav2cell.x
                         full path to the ibrav2cell.x tool from PW/tools/
                         (default: look in the same directory as this 
program)


On 03/11/17 08:17, Amar Singh wrote:
> Dear Friends,
> ​My vc-relax *.out file shows the same celldm parameters at the end of 
> file as in the beginning, though the volume of cell has changed. Why it 
> is so, and how can I find the new optimized lattice parameters.
> Can any software convert this *.out file to *.cif or any other format 
> where I can see the lattice parameters.
> thanks
> Amar
> 
> 
> 
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-- 
Lorenzo Paulatto - Paris