Le 23/10/12 10:48, pw_forum-request at pwscf.org a ?crit : > Dear QE Users, > I started to work with ?xspectra.x? sub-program. After compilation of > ?xspectra? subroutine, I tested accuracy of the program by testing > ?Diamond and NiO? examples (with and without core-hole effect). I didn?t > have any errors/problems with the examples. Next, I did a test for CdO > (unit cell; without CH effect) which worked properly, with no > errors. > As a next step, I prepared test-?run? file for CdO supercell. After ?scf? > cycle the next error appeared:
Dear Iraida, the code tries to read a file that is not there. Do all of your pseudos has gipaw reconstruction ? M. -- * * * * Matteo Calandra, Directeur de Recherche (DR2) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 23, 3eme etage, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra