Hello,
I am trying to implement berry phase calculation in my system. I perform the scf calculation, but when I perform the nscf berry phase calculation, I receive the following error Program PWSCF v.4.3 starts on 17Nov2011 at 4:30:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 24 processors R & G space division: proc/pool = 24 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Warning: card C 5.000000E+00 2.062549E+01 1.458701E+01 ignored Warning: card C 5.000000E+00 1.996076E+01 1.584846E+01 ignored Warning: card C 5.000000E+00 1.851058E+01 1.843571E+01 ignored Warning: card C 5.000000E+00 1.778213E+01 1.965974E+01 ignored Warning: card C 5.000000E+00 2.062377E+01 1.710620E+01 ignored Warning: card C 5.000000E+00 1.989944E+01 1.839861E+01 ignored Warning: card C 5.000000E+00 1.848278E+01 2.092890E+01 ignored Warning: card C 5.000000E+00 1.776496E+01 2.219382E+01 ignored Warning: card C 5.000000E+00 2.061447E+01 1.966058E+01 ignored Warning: card C 5.000000E+00 1.990127E+01 2.092352E+01 ignored Warning: card C 5.000000E+00 1.847370E+01 2.345806E+01 ignored Warning: card C 5.000000E+00 1.776142E+01 2.472063E+01 ignored basically the same error is repeated for the each atom defined. After this the simulation stops ? Has anyone met such problem before ? -- Regards, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111118/26f9bd84/attachment.htm