Dear Michael Ruggiero,
If you are facing problems during preparation of an input from CIF file,
you can use gdis code (http://gdis.sourceforge.net/ ; version 0.99).
Open CIF file with gdis and then save as 'filename.pwi'. The code
understand the extension 'pwi' and prepare a simple input file f
If I correctly decrypt your CIF file, there are two naphthalene
units per unit cell, one at (0,0,0) and one at (1/2,1/2,0) in
crystal axis. Your input contains just one. This seems to be
confirmed by the attached quick test (syntax "1/2+0.118382504"
is accepted for atomic coordinates). You can us
Hello everybody,
After recently attending the QE workshop at Penn State, I have been trying to
use QE to fully optimize organic structures. I did not have any issues trying
to fully optimize oxalic acid (a small organic molecule) and its related
dihydrate. However, I have been trying to get nap
