Dear Mondol Anik Kumar,
1) It depends on which quantities you mean hear: The ecutwfc (and
ecutrho, if using Vanderbilt/USPP or PAW) are universal so long as you
have not added or changed new pseudo potentials/PAW data sets; k points,
one can in general estimate the spacing (in reci-procal space, naturally)
from the bulk, unless the physics is radically different (for example one
system metallic, the other one insulating)
2) You can use "restart_mode = 'restart'" and you do not have to update
the geometry or cell in the input file; I tend to do this anyway, in case
I once want to do a "restart_mode = 'from_scratch'"
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sun, 26 Nov 2017, Anik Mondol wrote:
Dear Users,I am new to quantum espresso. I appreciate the things that can be
done by quantum espresso. I have some specific queries. I will get
to the points
My intention is to calculate bandstructure of GaN nanowire. I have carried
convergence test ( ecutwfc, kpoint , lattice parameters( a,c)) for GaN
supercell.
Then I constructed a nanowire supercell by adding vacuum . Then I have
performed a self-consistent and vc-relax calculation
Now my confusion is this :
1. Did I need to carry out convergence test for the supercell as well ?
2.After the vc -relax calculation, I want to do a final scf calculation do I
need to update my input file with the optimized results from the
outputs of vc-relaxation or QE reads data from the saved directory ?
Regards
Mondol Anik Kumar
Department of Electrical and Electronic Engineering
Bangladesh University of Engineering and Technology
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
