The energy and forces are available in the norm-conserving and PAW frameworks. Stresses are available in the norm-conserving framework only for the moment.
WARNING:
Forces and stresses cannot be calculated simultaneously for the moment.
The spin polarised case has not been extensively tested for the moment.
Use istwfk=1, iscf=2, paral_kgb=0, paral_atom=0.
The efficiency of the calculation is not optimal. Work is in progress concerning this point.
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Compulsory input variables:
... ixc [Index of eXchange-Correlation functional]
Basic input variables:
... fockoptmix [FOCK operator : OPTions for MIXing]
Useful input variables:
... nbandhf [Number of BANDs for (Hartree)-Fock exact exchange]
... nphf [Number of Processors for (Hartree)-Fock exact exchange]
Relevant internal variables:
... %usefock [USE FOCK exact exchange]
Input variables for experts:
... cgtyphf [Conjugate Gradient TYPe used for Hartree Fock exact exchange]
... nkpthf [Number of K - Points for (Hartree) Fock exact exchange]
... nnsclohf [Number of Non-Self Consistent LOops for (Hartree)-Fock exact exchange]
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tests/libxc/Input: t67.in t68.in t69.in
tests/paral/Input: t93.in t94.in
tests/v7/Input: t65.in
t66.in
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