Thank you a lot for your help :)! Kind Regards, Nevensky
From: Paolo Giannozzi <[email protected]> <[email protected]> Reply: Quantum ESPRESSO users Forum <[email protected]> <[email protected]> Date: 6 October 2020 at 22:35:39 To: Quantum ESPRESSO users Forum <[email protected]> <[email protected]> Subject: Re: [QE-users] gvectors.dat gone in QE 6.0 and beyond, how to extract it? G-vectors are written to (but not read from) file "charge-density.dat" (default) or "charge-density.hdf5" (if HDF5 is enabled), together with the charge density. Note that it's not G-vectors that are written but Miller indices: G=i*b1+j*b2+k*b3, with b1,b2,b3 primitive reciprocal lattice vectors. See PW/src/io_rho_xml.f90 and routines read_rhog, write_rhog in Modules/io_base.f90 Paolo On Tue, Oct 6, 2020 at 3:32 PM Neven Golenić <[email protected]> wrote: > Since the new format in QE, I am unable to find out where G vectors are > written, they used to be in the gvectors.dat file, however I cant find them > anywhere now. How can they be read in the new format? > > Help would be greatly appreciated. > > Kind Regards, > Nevensky, > > — > Lijepi pozdrav, > Neven Golenić > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
