[QE-users] unknown cell_dofree ibrav error while vc-relax

[Yeon, Jejoon]

Hello


This is somewhat elementary question, but I'm not sure what is wrong with my setting. I'm trying to perform vc-relax of calcium silicate structure using pbesol-kjpaw. This unitcell is monoclinic with unique axis B, which has a dimension of:

a=5.575699

b=6.815574

c=10.522854

alpha=90.000000

beta=117.308868

gamma=90.000000

So, I decided to ibrav = -12. I performed relax first, then use relax coordinates in vc-relax. I wish to optimize a,b,c, and beta of unit cell (leave alpha and gamma as 90 degree), so I tried cell_dofree = ibrav condition. Following is a part of my input file.


&SYSTEM
  ibrav=-12,
  celldm(1)=10.5365433071,
  celldm(2)=1.2223712219,
  celldm(3)=1.8872708157,
  celldm(4)=0.00000,
  celldm(5)=-0.4587870852,
  celldm(6)=0.00000,
  nat=28,
  ntyp=3,
  ecutwfc=80,
  ecutrho=800,
  occupations='smearing',
  smearing='methfessel-paxton',
  degauss=0.005000d0,
/

...

&CELL
  cell_dynamics="bfgs",
  cell_dofree='ibrav',
/

But this input crashes with
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        19
     from  init_dofree  : error #         1
      unknown cell_dofree ibrav
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
in Crash file, and in output file

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  init_dofree (1):
      unknown cell_dofree ibrav
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


I also tried
&SYSTEM
  ibrav=-12,
  a=5.575699,
  b=6.815574,
  c=10.522854,
  cosAB=0.0000000000,
  cosAC=-0.4587870852,
  cosBC=0.0000000000,

and
ibrav=0 with
CELL_PARAMETERS {angstrom}
  5.5756993294   0.0000000000   0.0000000000
  0.0000000000   6.8155736923   0.0000000000
 -4.8277495155   0.0000000000   9.3500421278

But all options created the same crash with cell_dofree='ibrav'. Cell_dofree='xyz' option worked, but that is not what I want... I'm not sure what am I doing wrong here. Or, is this not possible to use cell_dofree ibrav? What would be the proper setting to vc-relax to optimize a,b,c, and beta?

Thanks

Best,

Joon
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