User contributions for Doris

13:2813:28, 29 August 2016 diff hist +162‎ ICAMM Rennes 2016 ‎ →‎Tutorials

15:3715:37, 26 August 2016 diff hist +334‎ ICAMM Rennes 2016 ‎ →‎Lectures

12:3312:33, 25 August 2016 diff hist +168‎ ICAMM Rennes 2016 ‎ →‎Tutorials

19:4819:48, 24 August 2016 diff hist −13‎ Vibrational Analysis of the TS ‎No edit summary
19:4719:47, 24 August 2016 diff hist +912‎ N Relaxed geometry ‎ Created page with "Description: calculate the relaxed geometry of NH3: the total energy is the energy of the initial state of the flipping reaction ---- *INCAR SYSTEM = Ammonia flipping IBRIO..."
19:4319:43, 24 August 2016 diff hist +3‎ ICAMM Rennes 2016 ‎ →‎Transition State Search of Ammonia
19:4219:42, 24 August 2016 diff hist +861‎ N TS search using the Improved Dimer Method ‎ Created page with "Description: ---- *INCAR SYSTEM = Ammonia flipping IBRION = 44 NSW = 100 EDIFF = 1e-6 EDIFFG = -0.01 *KPOINTS k-points 0 G 1 1 1 *POSCAR ammonia flipping..."
19:3919:39, 24 August 2016 diff hist +932‎ N Vibrational Analysis of the TS ‎ Created page with "Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometr..."
19:2919:29, 24 August 2016 diff hist +1,760‎ N TS search using the NEB Method ‎ Created page with "Description: the Nudged Elastic Band Method generates an energy profile along a reaction path, using equidistant IMAGES along the path. The input geometries of the IMAGES are..."
19:0119:01, 24 August 2016 diff hist +182‎ ICAMM Rennes 2016 ‎ →‎Exercises

11:3211:32, 22 May 2013 diff hist −1‎ LELF ‎No edit summary
11:3211:32, 22 May 2013 diff hist −5‎ LELF ‎No edit summary
11:3111:31, 22 May 2013 diff hist +648‎ N LELF ‎ Created page with '{{TAGDEF|LELF|.TRUE. {{!}} .FALSE. |.FALSE.}} Description: {{TAG|LELF}} determines whether to create an {{FILE|ELFCAR}} file or not. ---- This file contains the so-called ELF (e…'
10:3010:30, 22 May 2013 diff hist −648‎ Category:INCAR ‎ Blanked the page
10:2810:28, 22 May 2013 diff hist +595‎ Category:INCAR ‎No edit summary

15:1115:11, 31 August 2012 diff hist +14‎ ENCUT ‎No edit summary
15:0915:09, 31 August 2012 diff hist +1,523‎ N ENCUT ‎ Created page with '{{TAGDEF|ENCUT|[real]}} {{DEF|ENCUT| largest {{TAG|ENMAX}} from the {{FILE|POTCAR}}-file | }} Description: {{TAG|EMAX}} specifies the Cut-off energy for plane wave basis set i…'
13:2413:24, 31 August 2012 diff hist +453‎ N EMAX ‎ Created page with '{{TAGDEF|EMAX|[real]}} {{DEF|EMAX| highest KS-eigenvalue + <math>\Delta</math> | }} Description: {{TAG|EMAX}} specifies the upper boundary of the energy range for the evaluati…'
13:2113:21, 31 August 2012 diff hist +571‎ N EMIN ‎ Created page with '{{TAGDEF|EMIN|[real]}} {{DEF|EMIN| lowest KS-eigenvalue - <math>\Delta</math> | }} Description: {{TAG|EMAX}} specifies the lower boundary of the energy range for the evaluati…'
13:1813:18, 31 August 2012 diff hist −564‎ Category:INCAR ‎ Blanked the page
13:1713:17, 31 August 2012 diff hist +107‎ Category:INCAR ‎No edit summary
13:0913:09, 31 August 2012 diff hist −120‎ Category:INCAR ‎No edit summary
13:0813:08, 31 August 2012 diff hist +481‎ Category:INCAR ‎No edit summary
12:5012:50, 31 August 2012 diff hist +1,089‎ N NEDOS ‎ Created page with '{{TAGDEF|NEDOS|[integer]|<math>301</math>}} Description: {{TAG|NEDOS}} specifies number of gridpoints on which the DOS is evaluated ---- The energy range between {{TAG|EMIN}} an…'

23:1223:12, 9 June 2012 diff hist +55‎ CO vibration ‎No edit summary
15:5515:55, 9 June 2012 diff hist +423‎ Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation ‎No edit summary
14:3514:35, 9 June 2012 diff hist +568‎ H2O molecular dynamics ‎No edit summary

17:1317:13, 8 June 2012 diff hist +1,848‎ Liquid Si - Freezing ‎No edit summary
15:4915:49, 8 June 2012 diff hist +110‎ Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation ‎No edit summary
15:4615:46, 8 June 2012 diff hist +156‎ Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation ‎No edit summary
15:4015:40, 8 June 2012 diff hist −6‎ Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation ‎No edit summary
15:3915:39, 8 June 2012 diff hist +11,468‎ Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation ‎No edit summary
13:3313:33, 8 June 2012 diff hist +1,249‎ Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation ‎No edit summary
13:0713:07, 8 June 2012 diff hist +510‎ N Collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation ‎ Created page with 'Description: calculate the energy barrier for the self-diffusion (of a Pt-adatom) on Pt (001): The most stable adsorption site of the adatom is the hollow (h) position. Simple mo…'

16:3816:38, 11 February 2011 diff hist −2‎ SPRING ‎No edit summary
16:1916:19, 11 February 2011 diff hist +1,448‎ N POTIM ‎ Created 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 NFREE ‎ Created 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:NFREE ‎ Created 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 SPRING ‎No edit summary
14:4414:44, 11 February 2011 diff hist +1,800‎ N SPRING ‎ Created 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 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…'

13:4013:40, 20 April 2010 diff hist −36‎ ICHARG ‎No edit summary
13:3913:39, 20 April 2010 diff hist +36‎ ICHARG ‎No edit summary
13:3113:31, 20 April 2010 diff hist −6‎ PREC ‎No edit summary

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20 April 2010