User contributions for Doris

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29 August 2016

26 August 2016

25 August 2016

24 August 2016

22 May 2013

31 August 2012

9 June 2012

8 June 2012

11 February 2011

  • 16:3816:38, 11 February 2011 diff hist −2 SPRINGNo edit summary
  • 16:1916:19, 11 February 2011 diff hist +1,448 N POTIMCreated page with '{{TAGDEF|POTIM|[real]}} {{DEF|POTIM|none,| ''must'' be set if {{TAG|IBRION}}{{=}} 0 (MD)|0.5| if {{TAG|IBRION}}{{=}} 1,2,3 (ionic relaxation) and 5 (up to VASP.4.6)|0.015|for {{…'
  • 15:5315:53, 11 February 2011 diff hist +2,813 N NFREECreated page with '{{TAGDEF|NFREE|[integer]}} {{DEF|NFREE|1|if {{TAG|IBRION}}{{=}}2|0|else|}} Description: depending on {{TAG|IBRION}}: gives the number of remembered steps in the history of ioni…'
  • 15:5215:52, 11 February 2011 diff hist +82 N Talk:NFREECreated page with 'hi, does anyone know who (if at all) NFREE is handled in Tomas' gadget routines???' current
  • 14:4614:46, 11 February 2011 diff hist +833 SPRINGNo edit summary
  • 14:4414:44, 11 February 2011 diff hist +1,800 N SPRINGCreated page with '{{TAGDEF|SPRING|[integer]|-5}} Description: {{TAG|SPRING}} gives the ''spring constant'' between the images as used in the elastic band method ---- {{TAG|SPRING}} has to be s…'
  • 13:3813:38, 11 February 2011 diff hist +265 N LCHARGCreated 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 LWAVECreated 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…'

10 February 2011

  • 15:3615:36, 10 February 2011 diff hist +335 N KBLOCKCreated 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 NBLOCKCreated 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:RWIGSCreated 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 RWIGSCreated 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 MAGMOMCreated 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…'

20 April 2010

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