> 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.
Dear HeeSung Choi, it is usually useless to judge by the absolute value of total energy (not only in Siesta but in all-electron codes as well) What you should compare are physically meaningful differences. When testing a psedopotential you do it by looking at the difference values of total energy between different test configurations. In calculation of real systems this would be, say, binding energy, or energy differences between given magnetic configurations. I think such "physical" results produced by the (H,O) pseudopots from Siesta package and from the Abinit database will be very close. In any case it is always a user's responsibility to decide where these or that pseudos are reasonable (depending on, for which particular problem). Best regards Andrei Postnikov > > 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 >
