User contributions for Vaspmaster
24 April 2014
- 14:5114:51, 24 April 2014 diff hist +632 N INCREM Created page with '{{TAGDEF|INCREM|[real array]|0}} Description: {{TAG|INCREM}} controls the transformation velocity in the slow-growth approach (in case VASP was compiled with -Dtbdyn). ---- In […'
- 10:2710:27, 24 April 2014 diff hist +720 N HILLS BIN Created page with '{{TAGDEF|HILLS_BIN|[Integer]|{{TAG|NSW}}}} Description: {{TAG|HILLS_BIN}} sets the number of steps after which the bias potential is updated in a metadynamics run (in case VASP …'
- 10:2410:24, 24 April 2014 diff hist 0 HILLS W →Related Tags and Sections
- 10:2110:21, 24 April 2014 diff hist +767 N HILLS W Created page with '{{TAGDEF|HILLS_W|[Real]|<math>10^{-3}</math>}} Description: {{TAG|HILLS_W}} specifies the width of the Gaussian hill (in units of the corresponding collective variable) used in …'
- 09:1109:11, 24 April 2014 diff hist +681 N HILLS H Created page with '{{TAGDEF|HILLS_H|[Real]|<math>10^{-3}</math>}} Description: {{TAG|HILLS_H}} specifies the height of the Gaussian hill (in eV) used in metadynamics (in case VASP was compiled wit…'
- 08:0808:08, 24 April 2014 diff hist +1 SHAKEMAXITER No edit summary
- 08:0708:07, 24 April 2014 diff hist +960 N SHAKEMAXITER Created page with '{{TAGDEF|SHAKEMAXITER|[Integer]|1000}} Description: {{TAG|SHAKEMAXITER}} specifies the maximum number of iterations in the SHAKE algorithm (in case VASP was compiled with -Dtbdy…'
23 April 2014
- 15:1215:12, 23 April 2014 diff hist +197 SHAKETOL No edit summary
- 15:1015:10, 23 April 2014 diff hist +731 N SHAKETOL Created page with '{{TAGDEF|SHAKETOL|[Real]|<math>10^{-5}</math>}} Description: {{TAG|SHAKETOL}} specifies the tolerance for the SHAKE algorithm (in case VASP was compiled with -Dtbdyn). ---- Cons…'
- 14:5014:50, 23 April 2014 diff hist −4 LBLUEOUT No edit summary
- 14:4914:49, 23 April 2014 diff hist +641 N LBLUEOUT Created page with '{{TAGDEF|LBLUEOUT|.TRUE.{{!}}.FALSE.|.FALSE.}} Description: for {{TAG|LBLUEOUT}}=.TRUE., VASP writes output for the free-energy gradient calculation to the {{FILE|REPORT}}-file …'
- 14:3914:39, 23 April 2014 diff hist +128 RANDOM SEED No edit summary
- 14:3814:38, 23 April 2014 diff hist +4 RANDOM SEED No edit summary
- 14:3714:37, 23 April 2014 diff hist +725 N RANDOM SEED Created page with '{{TAGDEF|RANDOM_SEED|[integer array]|based on the system clock}} Description: {{TAG|RANDOM_SEED}} specifies the seed of the random-number-generator (in case VASP was compiled wi…'
- 14:0814:08, 23 April 2014 diff hist 0 MDALGO →Related Tags and Sections
- 14:0814:08, 23 April 2014 diff hist 0 m ANDERSEN PROB moved ANDERSON PROB to ANDERSEN PROB
- 14:0714:07, 23 April 2014 diff hist 0 ANDERSEN PROB No edit summary
19 April 2014
- 14:5914:59, 19 April 2014 diff hist +1,092 N ANDERSEN PROB Created page with '{{TAGDEF|ANDERSON_PROB|0≤[real]≤1|0}} Description: {{TAG|ANDERSON_PROB}} sets the collision probability for the Anderson thermostat. ---- In the approach proposed by Ander…'
- 14:1414:14, 19 April 2014 diff hist +12 MDALGO →Slow-growth approach
- 14:1114:11, 19 April 2014 diff hist −18 MDALGO →Slow-growth approach
- 14:1014:10, 19 April 2014 diff hist −11 MDALGO →Slow-growth approach
- 14:0814:08, 19 April 2014 diff hist +3 MDALGO →Constrained molecular dynamics
- 14:0814:08, 19 April 2014 diff hist −11 MDALGO →Constrained molecular dynamics
16 April 2014
- 13:5813:58, 16 April 2014 diff hist +1 MDALGO →Constrained molecular dynamics
- 13:5813:58, 16 April 2014 diff hist +94 MDALGO →Constrained molecular dynamics
- 13:5713:57, 16 April 2014 diff hist +49 MDALGO →Slow-growth approach
- 13:5613:56, 16 April 2014 diff hist +49 MDALGO →Slow-growth approach
- 13:3013:30, 16 April 2014 diff hist +590 MDALGO No edit summary
- 13:2913:29, 16 April 2014 diff hist 0 MDALGO →Slow-growth approach
- 13:2913:29, 16 April 2014 diff hist +18 MDALGO →{{TAG|MDALGO}}=1: NVT-ensemble with Andersen thermostat
- 13:2613:26, 16 April 2014 diff hist +570 MDALGO No edit summary
- 13:2213:22, 16 April 2014 diff hist +1 MDALGO →{{TAG|MDALGO}}=2: NVT-ensemble with Nose-Hoover thermostat
- 13:2213:22, 16 April 2014 diff hist +136 MDALGO →{{TAG|MDALGO}}=2: NVT-ensemble with Nose-Hoover thermostat
- 13:2113:21, 16 April 2014 diff hist +25 MDALGO →Slow-growth approach
- 13:1913:19, 16 April 2014 diff hist +4 MDALGO →References
- 13:1813:18, 16 April 2014 diff hist −4 MDALGO →References
- 13:1813:18, 16 April 2014 diff hist 0 MDALGO →References
- 13:1813:18, 16 April 2014 diff hist +4 MDALGO →References
- 13:1213:12, 16 April 2014 diff hist +575 MDALGO No edit summary
- 13:0213:02, 16 April 2014 diff hist +1 MDALGO →Slow-growth approach
- 13:0213:02, 16 April 2014 diff hist +23 MDALGO →Constrained molecular dynamics
- 13:0113:01, 16 April 2014 diff hist −1 MDALGO →Slow-growth approach
- 13:0113:01, 16 April 2014 diff hist −38 MDALGO →Slow-growth approach
- 12:5012:50, 16 April 2014 diff hist +1,769 MDALGO →Constrained molecular dynamics
- 12:3312:33, 16 April 2014 diff hist +1 MDALGO No edit summary
- 12:3312:33, 16 April 2014 diff hist +8 MDALGO →Stochastic boundary conditions
- 12:3112:31, 16 April 2014 diff hist +1 MDALGO No edit summary
- 12:3012:30, 16 April 2014 diff hist +130 MDALGO →Stochastic boundary conditions
- 12:2812:28, 16 April 2014 diff hist +647 MDALGO →{{TAG|MDALGO}}=3: Langevin thermostat
- 12:2312:23, 16 April 2014 diff hist +388 MDALGO No edit summary