Schlipf: Created page with ":{| cellpadding="5" cellspacing="0" border="1" |N|| iteration count |- |E|| total energy |- |dE|| change of total energy |- |d eps|| change of the eigenvalues (fixed potentia..."

2023-05-12T20:47:12Z

Created page with ":{| cellpadding="5" cellspacing="0" border="1" |N|| iteration count |- |E|| total energy |- |dE|| change of total energy |- |d eps|| change of the eigenvalues (fixed potentia..."

New page

:{| cellpadding="5" cellspacing="0" border="1"
|N|| iteration count
|-
|E|| total energy
|-
|dE|| change of total energy
|-
|d eps|| change of the eigenvalues (fixed potential)
|-
|ncg|| number of optimisation steps <math> \mathrm{H} \psi </math>
|-
|rms|| total residual vector <math> \sum_{nk} w_{k} f_{nk} (\mathrm{H} - \epsilon_{nk}) \psi_{nk} </math>
|-
|rms(c)|| charge density residual vector
|}

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Schlipf: Created page with ":{| cellpadding="5" cellspacing="0" border="1" |N|| iteration count |- |E|| total energy |- |dE|| change of total energy |- |d eps|| change of the eigenvalues (fixed potentia..."