Thanks a lot , Mr Ari Regards Anik On Sun, Nov 26, 2017 at 7:33 PM, Ari P Seitsonen <[email protected]> wrote:
> > 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 >
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