_SECTION_PARAMETERS_ |
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| &SMEAR ON
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| Controls the activation of smearing
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
METHOD |
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| METHOD Fermi_Dirac
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| Smearing method to be applied
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| This optional keyword expects a keyword. Default value: ENERGY_WINDOW
|
| valid keywords: FERMI_DIRAC : Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE
ENERGY_WINDOW : Energy window defined by the keyword WINDOW_SIZE
LIST : Use a fixed list of occupations
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LIST |
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| LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0
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| A list of fractional occupations to use. Must match the number of states and sum up to the correct number of electrons
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| This optional keyword expects a list of reals |
ELECTRONIC_TEMPERATURE |
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| ELECTRONIC_TEMPERATURE [K] 300
|
| Electronic temperature in the case of Fermi-Dirac smearing
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| This optional keyword expects a real. Default unit: [K], default value: 3.0000000000000000E+02
K |
| variants: ELEC_TEMP, TELEC |
EPS_FERMI_DIRAC |
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| EPS_FERMI_DIRAC 1.0E-6
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| Accuracy checks on occupation numbers use this as a tolerance
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| This optional keyword expects a real. Default value: 1.0000000000000000E-10
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WINDOW_SIZE |
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| WINDOW_SIZE [eV] 0.3
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| Size of the energy window centred at the Fermi level
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| This optional keyword expects a real. Default unit: [hartree], default value: 0.0000000000000000E+00
hartree |