INTERACTIVE: Difference between revisions
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Description: {{TAG|INTERACTIVE}} enables an interactive mode in which a series of structures is piped into VASP via <code>stdin</code>. | Description: {{TAG|INTERACTIVE}} enables an interactive mode in which a series of structures is piped into VASP via <code>stdin</code>. | ||
---- | ---- | ||
{{TAG|INTERACTIVE|.TRUE.}} enables the interactive mode. The interactive mode is executed by inputting a series of structures into the VASP executable, i.e.: | {{TAG|INTERACTIVE|.TRUE.}} enables the interactive mode. The interactive mode ({{TAG|IBRION|11}}) is executed by inputting a series of structures into the VASP executable, i.e.: | ||
vasp_std < POSCAR.interactive | vasp_std < POSCAR.interactive | ||
The number of ionic steps {{TAG|NSW}} should be set to the number of structures in the <code>POSCAR.interactive</code> file; the number of atoms in these input structures must be constant. Bear in mind that <code>POSCAR.interactive</code> is just a dummy name for a file that pipes the structures to the executable. | The number of ionic steps {{TAG|NSW}} should be set to the number of structures in the <code>POSCAR.interactive</code> file; the number of atoms in these input structures must be constant. Bear in mind that <code>POSCAR.interactive</code> is just a dummy name for a file that pipes the structures to the executable. Each input structure will then be calculated according to the {{FILE|INCAR}} file and the output will be written as normal. | ||
{{NB|important|The corresponding {{FILE|POSCAR}} file is required. The first set of positions comes from it, and the calculation will not run without it. After the {{FILE|POSCAR}} structure, the <code>POSCAR.interactive</code> structures will be read.}} | {{NB|important|The corresponding {{FILE|POSCAR}} file is required. The first set of positions comes from it, and the calculation will not run without it. After the {{FILE|POSCAR}} structure, the <code>POSCAR.interactive</code> structures will be read.}} | ||
== Fixed lattice (ISIF < 3) == | == Fixed lattice (ISIF < 3) == | ||
For a fixed lattice {{TAG|ISIF|3|op=<}}, the lattice is defined by the {{FILE|POSCAR}} file. The input structure | For a fixed lattice {{TAG|ISIF|3|op=<}}, the lattice is defined by the {{FILE|POSCAR}} file. The input structure (e.g., <code>POSCAR.interactive</code>, or any other name) is as follows: | ||
0.51602654 0.60200207 0.48355839 | 0.51602654 0.60200207 0.48355839 | ||
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0.46803897 0.42328326 0.47142822 | 0.46803897 0.42328326 0.47142822 | ||
with the coordinates of the ions for each structure given, followed by a blank line, then the next structure, etc. These calculations will then be performed on these structures. As each file is read in, the following will be printed to the <code>stdout</code>: | with the coordinates of the ions for each structure given in fractional/ direct coordinates (Cartesian coordinates are not supported), followed by a blank line, then the next structure, etc. These calculations will then be performed on these structures. As each file is read in, the following will be printed to the <code>stdout</code>: | ||
POSITIONS: reading from stdin | POSITIONS: reading from stdin | ||
POSITIONS: read from stdin | POSITIONS: read from stdin | ||
{{NB|important|The coordinates of the ions for each structure must be given in fractional/ direct coordinates (Cartesian coordinates are not supported).}} | |||
== Variable lattice (ISIF ≥ 3) == | == Variable lattice (ISIF ≥ 3) == | ||
Revision as of 13:06, 10 June 2026
INTERACTIVE = [logical]
Default: INTERACTIVE = .FALSE.
Description: INTERACTIVE enables an interactive mode in which a series of structures is piped into VASP via stdin.
INTERACTIVE = .TRUE. enables the interactive mode. The interactive mode (IBRION = 11) is executed by inputting a series of structures into the VASP executable, i.e.:
vasp_std < POSCAR.interactive
The number of ionic steps NSW should be set to the number of structures in the POSCAR.interactive file; the number of atoms in these input structures must be constant. Bear in mind that POSCAR.interactive is just a dummy name for a file that pipes the structures to the executable. Each input structure will then be calculated according to the INCAR file and the output will be written as normal.
Important: The corresponding POSCAR file is required. The first set of positions comes from it, and the calculation will not run without it. After the POSCAR structure, the POSCAR.interactive structures will be read.
|
Fixed lattice (ISIF < 3)
For a fixed lattice ISIF < 3, the lattice is defined by the POSCAR file. The input structure (e.g., POSCAR.interactive, or any other name) is as follows:
0.51602654 0.60200207 0.48355839 0.47803882 0.52340268 0.50869036 0.56717477 0.65578242 0.53100206 0.45116332 0.63676166 0.43537938 0.31530340 0.74388198 0.64715720 0.60071504 0.49851047 0.37872126 0.44216661 0.56361173 0.52960446 0.36537533 0.54238027 0.56342416 0.50398907 0.58877046 0.59064245 0.43618126 0.61788131 0.46024981 0.45532341 0.84599587 0.53226938 0.50724841 0.41695239 0.46229896 0.53802286 0.56353392 0.51036499 0.47205503 0.63101620 0.50503092 0.55908887 0.54004979 0.59586980 0.61484211 0.57816646 0.45750405 0.42364771 0.83966876 0.53596644 0.46803897 0.42328326 0.47142822
with the coordinates of the ions for each structure given in fractional/ direct coordinates (Cartesian coordinates are not supported), followed by a blank line, then the next structure, etc. These calculations will then be performed on these structures. As each file is read in, the following will be printed to the stdout:
POSITIONS: reading from stdin POSITIONS: read from stdin
| Important: The coordinates of the ions for each structure must be given in fractional/ direct coordinates (Cartesian coordinates are not supported). |
Variable lattice (ISIF ≥ 3)
When the lattice is not fixed ISIF ≥ 3, the input structure (direct or Cartesian) requires that the lattice also be defined, i.e., POSCAR.interactive is a list of POSCAR files (i.e., the same format as an XDATCAR file):
unknown system
1
-5.608199 -5.441585 -0.050512
-5.462972 -0.042950 -5.505922
0.000000 -5.460525 -5.460525
Si
16
Direct configuration= 29
0.16107731 0.07535964 0.14569368
0.08094105 0.11968075 0.63676797
0.12674262 0.62205394 0.16549329
...
0.76282682 0.79675752 0.20047467
0.72878930 0.77068250 0.75446889
unknown system
1
-5.614679 -5.440682 -0.050669
-5.464721 -0.042862 -5.507583
0.000000 -5.461359 -5.461359
Si
16
Direct configuration= 30
0.16122201 0.07550654 0.14846295
0.08038750 0.12050178 0.63429276
0.12832567 0.62549860 0.16421982
...
0.76048160 0.79907085 0.19846135
0.73319285 0.76646271 0.75715487
As each structure is read in, the following will be printed to stdout:
POSITIONS AND LATTICE: reading from stdin POSITIONS AND LATTICE: read from stdin
| Important: Although the lattice changes, the plane-wave basis remains the same. Be sure that your basis is sufficiently converged to avoid Pulay stress. |
| Tip: We suggest using interactive mode to systematically improve machine-learned force fields (MLFF) by selecting the structures for which the MLFF has broken down and continuing to train the MLFF with them. These structures are those where the spilling factor (cf. ML_ESTBLOCK) strongly deviates from 0, approaching 1. |
Related tags and articles
How-to: Using metadynamics to train a machine-learned force field