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