On 2020-01-09 09:03, Pooja Vyas wrote:
Equilibrium supercell is a unit cubical box. so if its 2*2*2 cell
parameters, don't we need to multiply celldm by 2?
It depends on the way you specify the cell, i.e.:
1. you can multiply the celldm(1) by a factor of two, but then specify
CELL_PARAMETERS
Equilibrium supercell is a unit cubical box. so if its 2*2*2 cell
parameters, don't we need to multiply celldm by 2?
On Wed, Jan 8, 2020 at 5:34 PM Laurent Pizzagalli <
laurent.pizzaga...@univ-poitiers.fr> wrote:
> Dear Pooja,
>
> you should first change the line
>
> "CELL_PARAMETERS (angstrom)"
Dear Pooja Vyas
CELL_PARAMETERS (angstrom)
2.0 0.0 0.0
0.0 2.0 0.0
0.0 0.0 2.0
It seems you specified the cell_parameters in angstrom instead of "alat"
values. If you use alat values you can still use celldm(), otherwise
convert this to appropriate angstrom values.
I would suggest you go
Dear Pooja,
you should first change the line
"CELL_PARAMETERS (angstrom)"
to
"CELL_PARAMETERS (alat)"
HTH,
Laurent
On 08/01/2020 12:57, Pooja Vyas wrote:
Following is my input file. Since ibrav=0, I removed celldm and gave a
run, but I face the following error:
Following is my input file. Since ibrav=0, I removed celldm and gave a run,
but I face the following error:
%%
task # 0
from cdiaghg : error # 618
S matrix not positive definite
