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Manual Pseudopotentials and orbitals Examples


4.4 Kohn-Sham solver


For different types of basis set choice, different methods are used to solve the Kohn-Sham equation. For PW basis, there are CG and Blocked Davidson methods for solving the eigenvalue probelm. For LCAO basis/LCAO_in_PW basis, one uses direct diagnolization method. In the INPUT file, the parameter ‘ks_solver’ controls what method to use for solveing the Kohn-Sham equation for each basis.


• PW: ks_solver = ‘cg’ or ‘dav’

• LCAO: ks_solver = ‘hpseps’ or ‘lapack’
• LCAO_in_PW: ks_solver = ‘lapack’

If you set ks solver=‘hpseps’ for basis type=‘pw’, the program will be stopped with an error message:
hpseps can not be used with plane wave basis.


Then the user has to correct the input file and restart the calculation.


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