Dear All Hello, I am working on interaction of carbon nanotubes and others molecules such as CO2 or NH3. I have prepered attached input file (CNT-CO2.fdf) and run it but after 2 or 3 SCIs in cgwf my energy and gradient are NaN. I try to test differents configuration for exchange and corelation inculed GGA and LDA, in addition I test change of MeshCutoff but still they are NaN. Please help me to fix this problem. I want to know what it means (NaN). Can conformation my molecules for example CO2 and CNT cause it?
Best Regrads Reza Kalantari-Nezhad PhD. Student AmirKabir University of Technology Home: +98-21-77465193 Mobile: +98-912-7633204 Mobile: +98-935-2578543
CNT-CO2.fdf
Description: application/vnd.fdf
