Two things that might help as well: (1) The lattice vectors are also printed in the INPUT_PW files (2) XCrySDen does a decent job of interpreting input files/coordinates (although I've had a bit of trouble with bct lattices, so be careful) so you can check your inputfile.
Lex Kemper Stefano de Gironcoli wrote: > In pwscf you need to specify the position of all the atoms in the > primitive unit cell of your Bravais lattice as it is defined by three > Bravais lattice vectors (printed at the beginning of the output of any > run). > Coordinates are given using the ATOMIC_POSITIONS card... > Pay attention that if you are using the default format (alat), positions > are given in cartesian coordinates in unit of alat(=celldm(1)). > If you want to use crystal coordinates (that is fractions of the BL > vectors) you should use the following syntax > ATOMIC_POSITION crystal > > hope this helps, > stefano > > Adrian wrote: >> Dear All, >> >> I would greatly appreciate some help with using ibrav=13. Does it >> require the coordinates in the conventional unit cell or those >> corresponding to the primitive? No matter what I've tried it just >> doesn't seem to be right. >> Many thanks, >> Adrian >> Newcastle University >> Chem Eng. & Advanced Materials >> UK >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
