Dear Fanmiao, Many thanks for the information, I exactly needed thatinfo. BTW, I was playing with different PP format (.psf and .psml) to have a test on result. Mg.psml downloaded from pseudo dojo through some following error: ********************************************************************************** POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 3s POLARIZATION: Iteration to find the polarization orbital has failed !!!!!!!!! sys::die: Program terminated Stopping Program from Node: 0 Please try with a Rc no bigger than 2.1037069778585620 Bohr sys::die: Program terminated Stopping Program from Node: 0 ********************************************************************************** I guess I can not modify the downloaded psml file with smaller Rc as suggested by the program. Is there any way to modify or any input that I can give inside the Siesta to fix this error? Thanks and best regards, Rajesh
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
