[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

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

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

[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

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 Youssef wrote: Subject: Re: [Pw_forum] vc-relax problem To: "pw_forum@pwscf.org" Date: Sunday,