Dear Siesta users! I tryed to make some calculations using mixing pseudopotentials. I try to make such pseudopotential, but I have some problem with input file for mixps.
./mixps.exe C H 0.05 Reading pseudopotential information in formatted form from C.psf Valence configuration for pseudopotential generation: 2s( 2.00) rc: 1.49 2p( 2.00) rc: 1.52 3d( 0.00) rc: 1.58 Reading pseudopotential information in formatted form from H.psf Valence configuration for pseudopotential generation: 1s( 1.00) rc: 1.25 2p( 0.00) rc: 1.25 3d( 0.00) rc: 1.25 4f( 0.00) rc: 1.25 Generation valences: 4.0000000000000000 1.0000000000000000 npotd Stopping Program from Node: 0 Can anybody tell me aby discriptions of inpetu file for mixps? Thanks a lot! -- Sincerely yours, *Dmitry G. Kvashnin* ================================================================ Second year of master degree study Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Emanuel Institute of Biochemical Physics http://sky1.chph.ras.ru/ 119334, 4 Kosigina St., Moscow, Russia ================================================================
