Re: [Pw_forum] Geometry (Structural) Optimization

On Thu, Oct 22, 2015 at 8:19 PM, Bahadır salmankurt wrote: > in relax calculations, you must add ** > no, it is needed only for variable-cell ("vc-relax" and "vc-md") calculations Paolo -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100

Re: [Pw_forum] Geometry (Structural) Optimization

> / > ATOMIC_SPECIES > Si 28.086 Si.pz-vbc.UPF > > ATOMIC_POSITIONS > Si 0.00 0.00 0.00 > Si 0.25 0.25 0.25 > > K_POINTS AUTOMATIC > 4 4 4 1 1 1 > > > Thank you, > > > Amir M. Mofrad > > University of Missouri > > > ------ >

Re: [Pw_forum] Geometry (Structural) Optimization

__ From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of Sridhar Sadasivam <sridh...@gmail.com> Sent: Wednesday, October 21, 2015 6:51 PM To: PWSCF Forum Subject: Re: [Pw_forum] Geometry (Structural) Optimization Hi Amir, The calculation for geometry optimizati

Re: [Pw_forum] Geometry (Structural) Optimization

Hi Amir, The calculation for geometry optimization does not require data from any previous scf runs - It is a separate calculation. You need to use the same pw.x program that you use for scf. But just change the calculation parameter in namelist to 'relax' or 'vc-relax'. Apart from that, your

[Pw_forum] Geometry (Structural) Optimization

Hi all, I have done an SCF calculation on a silicon unit cell and I want to do a structural (geometry) optimization next. The documentation for this purpose was not that helpful and I have a couple of questions, for instance should I use the data generated from the scf calculation or should