Recent changes
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29 March 2024
08:16 | HILLS W diffhist +19 Schlipf talk contribs (→Related tags and articles) |
08:16 | HILLS H diffhist +19 Schlipf talk contribs (→Related tags and articles) |
08:16 | HILLSPOT diffhist +92 Schlipf talk contribs |
08:14 | HILLS BIN diffhist +19 Schlipf talk contribs |
27 March 2024
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14:27 | ML OUTBLOCK 2 changes history +427 [Singraber (2×)] | |||
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14:27 (cur | prev) +216 Singraber talk contribs | ||||
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14:23 (cur | prev) +211 Singraber talk contribs |
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N 14:18 | Template:Table - Output interval options 4 changes history +2,694 [Singraber (4×)] | |||
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14:18 (cur | prev) 0 Singraber talk contribs | ||||
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14:16 (cur | prev) +173 Singraber talk contribs | ||||
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13:17 (cur | prev) +148 Singraber talk contribs | ||||
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13:11 (cur | prev) +2,373 Singraber talk contribs (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" | |- |  ...") |
26 March 2024
13:20 | User creation log User account Csheldon talk contribs was created by Vaspmaster talk contribs |
25 March 2024
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15:54 | METAGGA 6 changes history +658 [Wolloch (2×); Ftran (4×)] | |||
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15:54 (cur | prev) 0 Wolloch talk contribs (→POTCAR files: required information: should be core electrons not core-electrons I think.) Tag: Visual edit | |||
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15:52 (cur | prev) +453 Wolloch talk contribs (→POTCAR files: required information) | ||||
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13:49 (cur | prev) 0 Ftran talk contribs | ||||
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13:48 (cur | prev) +50 Ftran talk contribs | ||||
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13:39 (cur | prev) +1 Ftran talk contribs | ||||
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13:37 (cur | prev) +154 Ftran talk contribs |
24 March 2024
22 March 2024
11:47 | Known issues diffhist +5 Vaspmaster talk contribs |
10:57 | MDALGO diffhist −25 Singraber talk contribs (→{{TAG|MDALGO}}=5: Canonical sampling through velocity-rescaling (CSVR thermostat)) |
21 March 2024
13:49 | IWAVPR diffhist −1 Singraber talk contribs |
10:24 | Wannier orbitals from VASP diffhist −193 Mani talk contribs (→Wannier90: Remove warning) |
10:23 | Known issues diffhist +384 Mani talk contribs (Add issue about wannier90 and exclude_bands) |
20 March 2024
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20:01 | ML OUTBLOCK 2 changes history +722 [Singraber (2×)] | |||
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20:01 (cur | prev) +101 Singraber talk contribs | ||||
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14:13 (cur | prev) +621 Singraber talk contribs |
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N 15:41 | ML DESC TYPE 2 changes history +3,960 [Singraber; Karsai] | |||
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15:41 (cur | prev) −8 Singraber talk contribs | ||||
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13:56 (cur | prev) +3,968 Karsai talk contribs (Created page with "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|0}} Description: This tag selects the descriptor type of the three-body descriptor used in machine learning force fields. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- {{NB|mind|This tag is only available for {{TAG|ML_MODE}}{{=}}'refit' and {{TAG|ML_MODE}}{{=}}'run'}}. This tag selects how the three-body descriptor is calculated and the following options are available: *{{TAG|ML_DESC_TYPE}}=0:...") |
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15:40 | ML OUTPUT MODE 2 changes history +482 [Singraber (2×)] | |||
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15:40 (cur | prev) +2 Singraber talk contribs | ||||
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15:30 (cur | prev) +480 Singraber talk contribs |
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14:10 | (Deletion log) [Karsai (4×)] | |||
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14:10 Karsai talk contribs deleted page Construction:ML NRANK SPARSDES (content was: "{{DISPLAYTITLE:ML_NRANK_SPARSDES}} {{TAGDEF|ML_NRANK_SPARSDES|[integer]|5}} Description: This tag sets the number of highest eigenvalues to which the correlation is measured within the angular descriptor sparsification (within the machine learning force field method). {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- This tag usually does not need to be changed by th...", and the only contributor was "Karsai" (talk)) | ||||
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14:09 Karsai talk contribs deleted page Construction:ML RDES SPARSDES (content was: "{{DISPLAYTITLE:ML_RDES_SPARSDES}} {{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} Description: Sets the ratio of descriptors kept during angular-descriptor sparsification. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- During angular-descriptor sparsification ({{TAG|ML_LSPARSDES}}=T), insignifi...", and the only contributor was "Karsai" (talk)) | ||||
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14:08 Karsai talk contribs deleted page Construction:ML LSPARSDES (content was: "{{DISPLAYTITLE:ML_LSPARSDES}} {{TAGDEF|ML_LSPARSDES|[logical]|.FALSE.}} Description: Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- To use the Machine learning force field: Theory#Sparsification of angular descriptors|sparsification of angular descripto...", and the only contributor was "Karsai" (talk)) | ||||
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14:07 Karsai talk contribs deleted page Construction:ML DESC TYPE (content was: "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|0}} Description: This tag selects the descriptor type of the three-body descriptor used in machine learning force fields. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- {{NB|mind|This tag is only available for {{TAG|ML_MODE}}{{=}}'refit' and {{TAG|ML_MODE}}{{=}}'run'}}. This tag selects how the three-bo...", and the only contributor was "Karsai" (talk)) |
14:01 | ML NRANK SPARSDES diffhist +138 Karsai talk contribs |
14:01 | ML RDES SPARSDES diffhist +79 Karsai talk contribs |
14:00 | ML LSPARSDES diffhist +852 Karsai talk contribs |
13:55 | Machine learning force field: Theory diffhist +445 Karsai talk contribs |
13:50 | Best practices for machine-learned force fields diffhist +4,522 Karsai talk contribs |
13:44 | Toolchains diffhist +1,164 Vaspmaster talk contribs |
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13:43 | Talk:Toolchains 3 changes history +382 [Vaspmaster (3×)] | |||
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13:43 (cur | prev) +181 Vaspmaster talk contribs | ||||
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10:28 (cur | prev) +219 Vaspmaster talk contribs | ||||
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08:32 (cur | prev) −18 Vaspmaster talk contribs |
13:32 | NBLOCK diffhist −53 Singraber talk contribs |
09:28 | ML MB MIN diffhist −158 Singraber talk contribs |
08:49 | EMIN diffhist 0 Wolloch talk contribs |
19 March 2024
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16:59 | Talk:Toolchains 5 changes history +781 [Vaspmaster (5×)] | |||
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16:59 (cur | prev) +16 Vaspmaster talk contribs | ||||
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16:55 (cur | prev) +228 Vaspmaster talk contribs | ||||
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16:50 (cur | prev) +180 Vaspmaster talk contribs | ||||
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16:32 (cur | prev) +17 Vaspmaster talk contribs | ||||
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16:31 (cur | prev) +340 Vaspmaster talk contribs |
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16:27 | Known issues 2 changes history −5 [Vaspmaster; Huebsch] | |||
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16:27 (cur | prev) 0 Vaspmaster talk contribs | ||||
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11:06 (cur | prev) −5 Huebsch talk contribs |
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14:01 | LIBMBD METHOD 2 changes history −7 [Huebsch; Ftran] | |||
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14:01 (cur | prev) 0 Ftran talk contribs | ||||
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11:11 (cur | prev) −7 Huebsch talk contribs |
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14:01 | Nonlocal vdW-DF functionals 2 changes history −7 [Huebsch; Ftran] | |||
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14:01 (cur | prev) 0 Ftran talk contribs | ||||
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12:22 (cur | prev) −7 Huebsch talk contribs |
14:00 | LIBMBD XC diffhist 0 Ftran talk contribs |
14:00 | LIBMBD R0AU diffhist 0 Ftran talk contribs |
14:00 | LIBMBD TS SR diffhist 0 Ftran talk contribs |
13:59 | LIBMBD C6AU diffhist 0 Ftran talk contribs |
13:59 | LIBMBD K GRID diffhist 0 Ftran talk contribs |
13:59 | LIBMBD TS D diffhist 0 Ftran talk contribs |
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13:59 | LIBMBD ALPHA 2 changes history −7 [Huebsch; Ftran] | |||
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13:59 (cur | prev) 0 Ftran talk contribs | ||||
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11:30 (cur | prev) −7 Huebsch talk contribs |
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13:58 | LIBMBD MBD BETA 4 changes history −7 [Ftran; Huebsch (3×)] | |||
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13:58 (cur | prev) 0 Ftran talk contribs | ||||
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11:18 (cur | prev) +1 Huebsch talk contribs Tag: Manual revert | ||||
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11:16 (cur | prev) −1 Huebsch talk contribs Tag: Reverted | ||||
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11:15 (cur | prev) −7 Huebsch talk contribs |
13:58 | LIBMBD PARALLEL MODE diffhist 0 Ftran talk contribs |
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13:58 | LIBMBD MBD A 2 changes history +1 [Huebsch; Ftran] | |||
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13:58 (cur | prev) 0 Ftran talk contribs | ||||
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11:18 (cur | prev) +1 Huebsch talk contribs |
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13:57 | LIBMBD K GRID SHIFT 2 changes history −7 [Huebsch; Ftran] | |||
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13:57 (cur | prev) 0 Ftran talk contribs | ||||
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11:33 (cur | prev) −7 Huebsch talk contribs |
13:57 | LIBMBD VDW PARAMS KIND diffhist 0 Ftran talk contribs |
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13:57 | LIBMBD N OMEGA GRID 2 changes history −7 [Huebsch; Ftran] | |||
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13:57 (cur | prev) 0 Ftran talk contribs | ||||
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11:32 (cur | prev) −7 Huebsch talk contribs Tag: Visual edit: Switched |
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13:34 | Precompiler options 2 changes history +251 [Huebsch; Ftran] | |||
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13:34 (cur | prev) 0 Ftran talk contribs | ||||
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12:13 (cur | prev) +251 Huebsch talk contribs (→-DDFTD4) |
13:21 | The VASP Manual diffhist −9 Huebsch talk contribs |
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13:19 | METAGGA 2 changes history +17 [Huebsch (2×)] | |||
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13:19 (cur | prev) +17 Huebsch talk contribs | ||||
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13:17 (cur | prev) 0 Huebsch talk contribs |
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13:17 | (Deletion log) [Huebsch (6×)] | |||
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13:17 Huebsch talk contribs deleted page METAGGA (Deleted to make way for move from "Construction:METAGGA") | ||||
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12:29 Huebsch talk contribs deleted page PARAM2 (Deleted to make way for move from "Construction:PARAM2") | ||||
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12:28 Huebsch talk contribs deleted page PARAM1 (Deleted to make way for move from "Construction:PARAM1") | ||||
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12:16 Huebsch talk contribs deleted page Nonlocal vdW-DF functionals (Deleted to make way for move from "Construction:Nonlocal vdW-DF functionals") | ||||
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12:12 Huebsch talk contribs deleted page Construction:Precompiler options (content was: "Precompiler flags are used to activate/deactivate certain code features at the time of compilation, e.g., the use of MPI, the advanced molecular dynamics features, etc. Many precompiler flags are set by default in the templates provided for the makefile.include file. The commands are as follows: ;CPP :The command to invoke the precompiler yo...", and the only contributor was "Ftran" (talk)) | ||||
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12:11 Huebsch talk contribs deleted page Construction:Makefile.include (content was: "{{DISPLAYTITLE:makefile.include}} Writing a <code>makefile.include</code> file from scratch is not easy, so we suggest taking one of archetypical files that closely resembles your system as a starting point. It is necessary to customize it anyways to set appropriate paths etc. Optionally, you can enable additional features by setting precompiler flags or lin...", and the only contributor was "Ftran" (talk)) |
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13:17 | Construction:METAGGA 2 changes history −10 [Huebsch (2×)] | |||
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13:17 (cur | prev) −10 Huebsch talk contribs | ||||
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13:16 (cur | prev) 0 Huebsch talk contribs |
12:58 | Construction:Wannier orbitals from VASP diffhist +37 Huebsch talk contribs |
12:48 | Construction:KPOINTS WAN diffhist −7 Huebsch talk contribs |
12:36 | PARAM2 diffhist +101 Huebsch talk contribs |
12:27 | Construction:PARAM1 diffhist +97 Huebsch talk contribs |
12:22 | GAMMA VDW diffhist +78 Huebsch talk contribs |
12:21 | ALPHA VDW diffhist +26 Huebsch talk contribs |
12:18 | Construction:ALPHA VDW diffhist +52 Huebsch talk contribs |
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12:15 | Changelog 4 changes history +114 [Vaspmaster (2×); Huebsch (2×)] | |||
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12:15 (cur | prev) +27 Huebsch talk contribs (→FEATURE) | ||||
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11:08 (cur | prev) −1 Vaspmaster talk contribs | ||||
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11:08 (cur | prev) +94 Vaspmaster talk contribs | ||||
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11:05 (cur | prev) −6 Huebsch talk contribs |
12:11 | Makefile.include diffhist +644 Huebsch talk contribs |
11:33 | Construction:LIBMBD PARALLEL MODE diffhist −7 Huebsch talk contribs |
11:32 | Construction:LIBMBD K GRID diffhist −7 Huebsch talk contribs |
11:31 | Construction:LIBMBD R0AU diffhist −7 Huebsch talk contribs |
11:19 | Construction:LIBMBD C6AU diffhist −7 Huebsch talk contribs |
11:14 | Construction:LIBMBD MBD A diffhist −8 Huebsch talk contribs |
11:13 | Construction:LIBMBD TS SR diffhist −7 Huebsch talk contribs |
11:12 | Construction:LIBMBD TS D diffhist −7 Huebsch talk contribs |
11:12 | Construction:LIBMBD VDW PARAMS KIND diffhist −7 Huebsch talk contribs |
11:11 | Construction:LIBMBD XC diffhist −7 Huebsch talk contribs |
N 11:05 | Category:Version diffhist 0 Huebsch talk contribs (Created blank page) |
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10:59 | Construction:Changelog 2 changes history +303 [Vaspmaster; Huebsch] | |||
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10:59 (cur | prev) +54 Vaspmaster talk contribs | ||||
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07:37 (cur | prev) +249 Huebsch talk contribs |
10:55 | BANDGAP diffhist −19 Huebsch talk contribs |
10:51 | XC diffhist −7 Huebsch talk contribs |
10:51 | XC C diffhist −7 Huebsch talk contribs |
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06:53 | CSVR thermostat 2 changes history +82 [Huebsch (2×)] | |||
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06:53 (cur | prev) +6 Huebsch talk contribs | ||||
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06:50 (cur | prev) +76 Huebsch talk contribs |