[Pw_forum] Specifying initial velocities in MD
Dear colleagues: is it possible to specify initial velocities for atoms in pwscf/md run? From input description seems like not, but may be someone could make a trick tampering with restart files? -- *** Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmaylov/Members.html *** ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] (no subject)
there are online crystallographic resources to get coordinates of k-points (take care of units!), for example: http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=18 QE is also able (as far as I remember not for all lattices, but the Bi2Se3 trigonal lattice is included!) to recognise directly labels of special points in the BZ, but for this you should carefully read the guide Doc/brillouin_zones.pdf Which points to select are easily found in published papers on the same material. Giovanni > On 19 Mar 2016, at 12:44, Abdullahi Lawalwrote: > > Hello quantum espresso user > Somebody should help me on how to gets kpoints for band structure of Bi2Se3. > Abdullahi Lawal > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Error on band structure plot: only points showing
It is quite unlikely that k-points disappear somewhere, more likely there is an error in your input file(s), but it is quite difficult to guess it without the input files. Probably, the k-point path you specified for the non self-consistent calculation contains some mistake. Of course the “continuous lines” you expect are not wave functions (as erroneously typed in the e-mail) but energy bands. Giovanni > On 20 Mar 2016, at 17:44, Ridwan Agbaoyewrote: > > Good day Everyone > I plotted a band structure of a compound and i realized that instead of the > wavefunction showing lines connected with points i only have points on my > plot. i dont know where the point disappear to.. > > I perform my calculations on a cluster machine, i will appreciate if i can > get ideas on how to fix this challenge > > copies of the band structure plot are attached to this mail > > Agbaoye Ridwan Olamide > Federal University of Agriculture, Abeokuta > M.Sc(in view) > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Error on band structure plot: only points showing
Good day Everyone Iplotted a band structure of a compound and i realized that instead of thewavefunction showing lines connected with points i only have points on my plot.i dont know where the point disappear to.. Iperform my calculations on a cluster machine, i will appreciate if i can getideas on how to fix this challenge copiesof the band structure plot are attached to this mail AgbaoyeRidwan Olamide FederalUniversity of Agriculture, Abeokuta M.Sc(inview) ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] vc-relax problem
Thanks Mostafa, I got it :-) Regards David Foster Ph.D. Student of Chemistry On Sun, 3/20/16, Mostafa Youssefwrote: Subject: Re: [Pw_forum] vc-relax problem To: "pw_forum@pwscf.org" Date: Sunday, March 20, 2016, 1:10 AM #yiv2696291800 P {margin-top:0;margin-bottom:0;} Dear David, In principle, starting from a 2D material and applying vc_relax should end up with the 3D version of the material. That is in the graphene case you should end up with graphite upon complete convergence. I doubt that this simulation is your intention here. If you would like , instead, to study biaxial strain effect on doped graphene, then simple manual changes of the a and b of the supercell and relax calculation should do the job. Best Regards, Mostafa MIT -Inline Attachment Follows- ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum