User contributions for Doris

13:3813:38, 11 February 2011 diff hist +265‎ N LCHARG ‎ Created page with '{{TAGDEF|LCHARG|[logical]|.True.}} Description: {{TAG|LCHARG}} determines whether the charge densities (files {{TAG|CHGCAR}} and {{TAG|CHG}}) are written. == Related Tags and S…'
13:3713:37, 11 February 2011 diff hist +264‎ N LWAVE ‎ Created page with '{{TAGDEF|LWAVE|[logical]|.True.}} Description: {{TAG|LWAVE}} determines whether the wavefunctions (file {{TAG|WAVECAR}}) are written at the end of a run == Related Tags and Sec…'

15:3615:36, 10 February 2011 diff hist +335‎ N KBLOCK ‎ Created page with '{{TAGDEF|KBLOCK|[integer]|{{TAG|NSW}}}} Description: After {{TAG|KBLOCK}}*{{TAG|NBLOCK}} main loops the averaged pair correlation function and DOS are written to the files {{TAG…'
15:3415:34, 10 February 2011 diff hist +672‎ N NBLOCK ‎ Created page with '{{TAGDEF|NBLOCK|[integer]|1}} Description: after {{TAG|NBLOCK}} ionic steps the pair correlation function and the DOS are calculated and the ionic configuration will be written…'
15:2315:23, 10 February 2011 diff hist +420‎ N Talk:RWIGS ‎ Created page with 'I suggest to summarize a few issues in the 'local quantities' category, like -- local DOS -- partial charges, charge transfer, ionicities -- local magnetic moments .. these quest…' current
15:0215:02, 10 February 2011 diff hist +2,520‎ N RWIGS ‎ Created page with '{{TAGDEF|RWIGS|[real array]|read from the {{TAG|POTCAR}} file}} Description: {{TAG|RWIGS}} specifies the Wigner-Seitz radius for each atom type. ---- *{{TAG|RWIGS}} ''has'' to b…'
14:1414:14, 10 February 2011 diff hist +3,052‎ N MAGMOM ‎ Created page with '{{TAGDEF|MAGMOM|[real array]}} {{DEF|MAGMOM|NIONS * 1.0|for {{TAG|ISPIN}}{{=}}2|3 * NIONS * 1.0 |for non-collinear magnetic systems ({{TAG|LNONCOLLINEAR}}{{=}}.T.)}} Description…'