Hi Soumyadeep,
This edited one should work, provided your script (without the ecutrho) was
okay.
My regards,
Isaiah
On Sat, Mar 14, 2020 at 12:51 AM Soumyadeep wrote:
> Dear All,
>
> My query is regarding how to multiply any integer in any variable on
> quantum espresso job script.
>
>
Dear All,
My query is regarding how to multiply any integer in any variable on
quantum espresso job script.
Suppose during convergence test I define ecut as variable "alat" and
put multiple values in it (see attached script). Now how modify ecutrho
= 8*$alat in each step. Only ecutrho
Ciao Lorenzo
It works with -in!
dynmat or matdyn?
Following PHonon/examples/example04 I used dynmat.x; should I use matdyn.x?
Thanks
Giuseppe
Quoting Lorenzo Paulatto :
My_path_to_bin/dynmat.x < dynmat.inp > dynmat.out
Program MATDYN v.6.4.1 starts on 13Mar2020 at 17:39: 2
Dear Users and Developers
I've performed an apparently correct ph.x run of a molecular crystal with
K_POINTS {automatic}
1, 1, 1, 0, 0, 0
with this input
Normal modes for zwi
tr2_ph=1.0d-14,
prefix='phe-ala-cyc-vdwdfc09',
amass(1)=15.999,
amass(2)=14.007,
amass(3)=12.011,
