On Thu, Jul 30, 2015 at 8:46 AM, Ronald Cohen rco...@carnegiescience.edu
wrote:
I can try to fix myself. Will let you know. Thanks! Ron
That's be awesome! I'm away from my main development computer at the
moment, so you can probably get to it faster than me :)
The parsing code is in the
Yes, thank you. There is no problem coding--maybe I have already done
it But nevertheless I am very confused. in xtal.out it says
CELL_PARAMETERS (bohr)
4.466341244 -0.584492262 -0.546831634
-0.602509427 9.414669354 -0.206320172
0.238825493 -0.342559833 7.562254654
Yet structure
Further info:
from the pwscf input descriptions:
celldm(i), i=1,6REAL
Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both.
Only needed values (depending on ibrav) must be specified
alat = celldm(1) is the lattice parameter a (in BOHR)
If ibrav=0, only celldm(1) is used if present;
cell
OK, I sorted out what is happening although the symptoms were no not so
obvious!
Pwscf now reduces the cell paremeters and computes a length to multiply
them by, so xtalopt is finding the wrong volume. Thus the result would be
out of range. So for example:
PWSCF output now shows:
celldm(1)=
