User contributions for Vaspmaster

09:2909:29, 25 April 2014 diff hist +51‎ MDALGO ‎No edit summary
08:5408:54, 25 April 2014 diff hist +497‎ PMASS ‎No edit summary
08:5308:53, 25 April 2014 diff hist +1,458‎ N PMASS ‎ Created page with '{{TAGDEF|PMASS|[Real]|1000}} Description: {{TAG|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP …'
08:5008:50, 25 April 2014 diff hist +101‎ LANGEVIN GAMMA L ‎No edit summary
08:4808:48, 25 April 2014 diff hist −15‎ LANGEVIN GAMMA ‎ →‎Related Tags and Sections
08:4808:48, 25 April 2014 diff hist +15‎ LANGEVIN GAMMA L ‎ →‎Related Tags and Sections
08:4708:47, 25 April 2014 diff hist +15‎ LANGEVIN GAMMA ‎ →‎Related Tags and Sections

16:3716:37, 24 April 2014 diff hist +42‎ LANGEVIN GAMMA ‎No edit summary
16:3616:36, 24 April 2014 diff hist +42‎ LANGEVIN GAMMA L ‎No edit summary
16:3216:32, 24 April 2014 diff hist +323‎ LANGEVIN GAMMA L ‎No edit summary
16:3116:31, 24 April 2014 diff hist −1‎ LANGEVIN GAMMA L ‎No edit summary
16:3116:31, 24 April 2014 diff hist +995‎ N LANGEVIN GAMMA L ‎ Created page with '{{TAGDEF|LANGEVIN_GAMMA_L|[Real]|0}} Description: {{TAG|LANGEVIN_GAMMA_L}} specifies the friction coefficients for lattice degrees-of-freedom in case of Parrinello-Rahman dynami…'
16:2716:27, 24 April 2014 diff hist +33‎ MDALGO ‎ →‎{{TAG|MDALGO}}=3: Langevin thermostat
16:2516:25, 24 April 2014 diff hist +33‎ LANGEVIN GAMMA ‎No edit summary
15:3515:35, 24 April 2014 diff hist +6‎ LANGEVIN GAMMA ‎No edit summary
15:3415:34, 24 April 2014 diff hist +1‎ LANGEVIN GAMMA ‎No edit summary
15:3415:34, 24 April 2014 diff hist +1‎ LANGEVIN GAMMA ‎No edit summary
15:3415:34, 24 April 2014 diff hist +206‎ LANGEVIN GAMMA ‎No edit summary
15:2815:28, 24 April 2014 diff hist +659‎ N LANGEVIN GAMMA ‎ Created page with '{{TAGDEF|LANGEVIN_GAMMA|[Real array]|0×number-of-species in the {{TAG|POTCAR}}-file.}} Description: {{TAG|LANGEVIN_GAMMA}} specifies the friction coefficients for the Lang…'
15:2415:24, 24 April 2014 diff hist +26‎ MDALGO ‎No edit summary
14:5114:51, 24 April 2014 diff hist +16‎ INCREM ‎ →‎Related Tags and Sections
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…'

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

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

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

25 April 2014

24 April 2014

23 April 2014

19 April 2014

16 April 2014