User contributions for Singraber
18 October 2024
- 11:5311:53, 18 October 2024 diff hist +6,332 N Construction:Installing VASP.6.X.X Created page with "As a [https://vasp.at| license holder], you can download the source code of VASP from the [https://vasp.at| VASP Portal]. If your system fulfills the requirements, you can install VASP.6.X.X by following the steps below. There is a separate guide to installing VASP.5.X.X. == Requirements == For the compilation of VASP one needs: * Compilers for Fortran (at least F2008 compliant), C, and C++. For instance,..." current
- 10:0010:00, 18 October 2024 diff hist −138 Construction:VASPml library No edit summary current
- 09:3609:36, 18 October 2024 diff hist +68 Construction:VASPML LAMMPS Interface No edit summary current
- 09:3209:32, 18 October 2024 diff hist −149 Construction:VASPML LAMMPS Interface No edit summary
- 09:0209:02, 18 October 2024 diff hist −6,665 Construction:VASPML LAMMPS Interface No edit summary
- 09:0209:02, 18 October 2024 diff hist +6,047 N Construction:VASPml library Created page with "'''VASPml''' is a C++ library accompanying '''VASP''', providing functionality related to machine-learned force fields. It is supposed to extend, and eventually replace, the original Fortran machine learning code inside '''VASP'''. Currently, it does not yet offer any training capabilities but rather focuses on inference. At this point '''VASPml''' is in a beta-testing stage and provides its first application, an interface to the popular molecular dynamics (MD) software..."
- 07:5107:51, 18 October 2024 diff hist +831 Construction:VASPML LAMMPS Interface No edit summary
- 07:0607:06, 18 October 2024 diff hist +5 Template:TAGBL No edit summary current
- 07:0607:06, 18 October 2024 diff hist −1 Template:TAGBL No edit summary
- 07:0307:03, 18 October 2024 diff hist +542 Template:TAGBL No edit summary
17 October 2024
- 14:1714:17, 17 October 2024 diff hist +1 Time-propagation algorithms in molecular dynamics →Leap-Frog integration scheme
- 14:1614:16, 17 October 2024 diff hist −10 Time-propagation algorithms in molecular dynamics →Velocity-Verlet integration scheme
9 September 2024
- 09:0809:08, 9 September 2024 diff hist −4 NBLOCK No edit summary
26 April 2024
- 20:2520:25, 26 April 2024 diff hist 0 Template:Table - Output interval options No edit summary
27 March 2024
- 14:2714:27, 27 March 2024 diff hist +216 ML OUTBLOCK No edit summary current
- 14:2314:23, 27 March 2024 diff hist +211 ML OUTBLOCK No edit summary
- 14:1814:18, 27 March 2024 diff hist 0 Template:Table - Output interval options No edit summary
- 14:1614:16, 27 March 2024 diff hist +173 Template:Table - Output interval options No edit summary
- 13:1713:17, 27 March 2024 diff hist +148 Template:Table - Output interval options No edit summary
- 13:1113:11, 27 March 2024 diff hist +2,373 N Template:Table - Output interval options Created page with "{| class="wikitable" ! Output file/property !! {{TAG|NBLOCK}} !! colspan="2" | {{TAG|ML_OUTBLOCK}} |- | || || <math>\leq</math> 6.4.2 || <math>\geq</math> 6.4.3 |- | screen output || no || yes || yes |- | {{FILE|OSZICAR}} || no || yes || yes |- | {{FILE|OUTCAR}} || colspan="3" | |- |  ..."
22 March 2024
- 10:5710:57, 22 March 2024 diff hist −25 MDALGO →{{TAG|MDALGO}}=5: Canonical sampling through velocity-rescaling (CSVR thermostat)
21 March 2024
- 13:4913:49, 21 March 2024 diff hist −1 IWAVPR No edit summary
20 March 2024
- 20:0120:01, 20 March 2024 diff hist +101 ML OUTBLOCK No edit summary
- 15:4115:41, 20 March 2024 diff hist −8 ML DESC TYPE No edit summary
- 15:4015:40, 20 March 2024 diff hist +2 ML OUTPUT MODE No edit summary current
- 15:3015:30, 20 March 2024 diff hist +480 ML OUTPUT MODE No edit summary
- 14:1314:13, 20 March 2024 diff hist +621 ML OUTBLOCK No edit summary
- 13:3213:32, 20 March 2024 diff hist −53 NBLOCK No edit summary
- 09:2809:28, 20 March 2024 diff hist −158 ML MB MIN No edit summary current
26 February 2024
- 11:0011:00, 26 February 2024 diff hist +406 Template:CB No edit summary current
19 February 2024
- 10:2310:23, 19 February 2024 diff hist +269 ML EATOM REF No edit summary current
- 10:1010:10, 19 February 2024 diff hist +351 ML EATOM REF No edit summary
- 10:0210:02, 19 February 2024 diff hist +1 ML ISCALE TOTEN No edit summary current
- 09:3909:39, 19 February 2024 diff hist +3,454 ML MB MIN No edit summary
16 February 2024
- 13:4313:43, 16 February 2024 diff hist −3 ML OUTBLOCK No edit summary
- 13:3713:37, 16 February 2024 diff hist +78 ML OUTBLOCK No edit summary
- 13:3313:33, 16 February 2024 diff hist +103 NBLOCK No edit summary
- 13:3113:31, 16 February 2024 diff hist +21 NBLOCK →Related tags and articles
- 13:0613:06, 16 February 2024 diff hist +15 KBLOCK No edit summary current
- 13:0113:01, 16 February 2024 diff hist +401 NBLOCK No edit summary
- 12:4212:42, 16 February 2024 diff hist −33 PCDAT No edit summary current
- 11:0311:03, 16 February 2024 diff hist +28 ML MB MIN No edit summary
15 February 2024
- 17:1117:11, 15 February 2024 diff hist +156 ML MB No edit summary current
- 17:0417:04, 15 February 2024 diff hist +607 ML MB MIN No edit summary
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9 February 2024
- 22:3922:39, 9 February 2024 diff hist +1 BEXT No edit summary
- 22:3822:38, 9 February 2024 diff hist −1,722 Template:CB No edit summary
- 21:4521:45, 9 February 2024 diff hist −304 Template:CB No edit summary
- 16:3516:35, 9 February 2024 diff hist −90 Template:CB No edit summary
- 16:2716:27, 9 February 2024 diff hist +2,949 Template:CB No edit summary