User contributions for Doris

24 October 2018

• 16:0616:06, 24 October 2018 diff hist −1‎ CO vibration ‎No edit summary

4 September 2018

• 10:1310:13, 4 September 2018 diff hist +683‎ DOSCAR ‎No edit summary

2 May 2017

• 10:2910:29, 2 May 2017 diff hist 0‎ GGA ‎No edit summary

30 August 2016

• 11:5511:55, 30 August 2016 diff hist −18‎ ICAMM Rennes 2016 ‎ →‎Lectures

29 August 2016

• 13:5513:55, 29 August 2016 diff hist +249‎ N Constrained MD using a microcanonical ensemble ‎ Created page with "== Download == [http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_microcanonical] ---- VASP_example_calculations|To the list of..."
• 13:5513:55, 29 August 2016 diff hist +244‎ N Constrained MD using a canonical ensemble ‎ Created page with "== Download == [http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_canonical] ---- VASP_example_calculations|To the list of exam..."
• 13:5413:54, 29 August 2016 diff hist +240‎ N Standard relaxation ‎ Created page with "== Download == [http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder std_relaxation] ---- VASP_example_calculations|To the list of examples..."
• 13:4713:47, 29 August 2016 diff hist +205‎ ICAMM Rennes 2016 ‎ →‎Exercises
• 13:2813:28, 29 August 2016 diff hist +162‎ ICAMM Rennes 2016 ‎ →‎Tutorials

26 August 2016

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

25 August 2016

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

24 August 2016

• 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

22 May 2013

• 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

31 August 2012

• 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…'

9 June 2012

• 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

8 June 2012

• 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…'

11 February 2011

• 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…'