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character(len=15) :: bs_xc_functional
The exchange-correlation functional to use for band structure calculations.
Possible values are:
- LDA - Local Density Approximation
- PW91 - Perdew Wang '91 GGA
- PBE - Perdew Burke Ernzerhof
- RPBE - Revised Perdew Burke Ernzerhof
- HF - Hartree-Fock
- SHF - Screened Hartree-Fock
- EXX - Exact exchange
- SX - Screened exchange
- ZERO - No exchange-correlation potential
- HF-LDA -LDA with exchange contribution replaced by Hartree-Fock
- SHF-LDA - -LDA with exchange contribution replaced by screened Hartree-Fock
- EXX-LDA - -LDA with exchange contribution replaced by exact exchange
- SX-LDA - LDA with exchange contribution replaced by screeened exchange
The default value of this parameter is the value of xc_functional
.
Jonathan Yates
2004-04-16