Dear all, As you know, there is a pseudopotential file database in this website. Are pseudopotential files in the database reasonable? As I tested a simple h2o calculation to compare H and O pseudopotential files in siesta with H and O pseudopotential files in the database, the Energy value is a quite different. As I checked those output files, the cutoff raidus is different from each other.
I put those Energy values from two output files. Plases let me know your opnions. Thank you. 1) h2o calculation with pseudopotential file from database siesta: Program's energy decomposition (eV): siesta: Eions = 674.103101 siesta: Ena = 85.208373 siesta: Ekin = 340.284488 siesta: Enl = -100.636934 siesta: DEna = -3.485784 siesta: DUscf = 0.772125 siesta: DUext = 0.000000 siesta: Exc = -113.071379 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -465.035046 siesta: Etot = -465.032213 siesta: FreeEng = -465.032213 siesta: Final energy (eV): siesta: Kinetic = 340.284488 siesta: Hartree = 384.329642 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -113.071379 siesta: Ion-electron = -1065.070924 siesta: Ion-ion = -11.504041 siesta: Ekinion = 0.000000 siesta: Total = -465.032213 2) h2o calculation with pseudopotential file from siesta package siesta: Program's energy decomposition (eV): siesta: Eions = 815.854478 siesta: Ena = 175.154321 siesta: Ekin = 353.755904 siesta: Enl = -63.083659 siesta: DEna = -3.346061 siesta: DUscf = 0.755426 siesta: DUext = 0.000000 siesta: Exc = -113.203337 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -465.824667 siesta: Etot = -465.821884 siesta: FreeEng = -465.821884 siesta: Final energy (eV): siesta: Kinetic = 353.755904 siesta: Hartree = 385.159853 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -113.203337 siesta: Ion-electron = -1080.056603 siesta: Ion-ion = -11.477701 siesta: Ekinion = 0.000000 siesta: Total = -465.821884
