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