VCAIMAGES: Difference between revisions
No edit summary |
No edit summary |
||
| (5 intermediate revisions by 4 users not shown) | |||
| Line 1: | Line 1: | ||
{{TAGDEF|VCAIMAGES|[real]|-1}} | {{TAGDEF|VCAIMAGES|[real]|-1}} | ||
Description: The tag {{TAG|VCAIMAGES}} allows to perform thermodynamic coupling constant integrations. To | Description: The tag {{TAG|VCAIMAGES}} allows to perform thermodynamic coupling constant integrations. To achieve this, two molecular dynamics simulations are performed with e.g. different {{TAG|POTCAR}} or {{TAG|KPOINTS}} files or different exchange-correlation functionals, and force averaging between the two calculations is done{{cite|dorner:PRL:2018}}. | ||
---- | ---- | ||
The tag {{TAG|VCAIMAGES}} internally splits the available nodes into two groups, and each group | The tag {{TAG|VCAIMAGES}} internally splits the available nodes into two groups, and each group | ||
| Line 8: | Line 8: | ||
the nudged elastic band method described under the tag {{TAG|IMAGES}}. As opposed to the nudged | the nudged elastic band method described under the tag {{TAG|IMAGES}}. As opposed to the nudged | ||
elastic band method, VASP creates always two images by setting the tag {{TAG|IMAGES}}=2 internally. | elastic band method, VASP creates always two images by setting the tag {{TAG|IMAGES}}=2 internally. | ||
The two calculations are performed in | The two calculations are performed in subdirectories 01 and 02 (as opposed to the nudged elastic | ||
band method, | band method, subdirectories 00 and 03 are not required). A precise description of the file | ||
reading and writing is given below. | reading and writing is given below. | ||
The two VASP calculations are essentially performed independently in | The two VASP calculations are essentially performed independently in subdirectories 01 and 02. | ||
The forces, energies and the stress tensor of the two calculations are averaged according to the tag {{TAG|VCAIMAGES}}. | |||
Specifically, the value supplied in the tag {{TAG|VCAIMAGES}} determines the weight of the calculations | |||
performed in | performed in subdirectory 01. The weight of the second image is 1-{{TAG|VCAIMAGES}}. The averaging | ||
is performed after self-consistency has been reached and affects the final total energy as well as | is performed after self-consistency has been reached and affects the final total energy as well as | ||
the forces. Since the energies and forces are averaged, the trajectories generated by the two simulations | the forces. Since the energies and forces are averaged, the trajectories generated by the two simulations | ||
| Line 22: | Line 22: | ||
"ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)", as well as in the file {{TAG|OSZICAR}} | "ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)", as well as in the file {{TAG|OSZICAR}} | ||
(in the lines writing the free energy "F="). This makes scanning the {{TAG|OSZICAR}} file for the | (in the lines writing the free energy "F="). This makes scanning the {{TAG|OSZICAR}} file for the | ||
required energies of the individual calculations somewhat | required energies of the individual calculations somewhat awkward. | ||
Special handling: In some cases it might be desirable to use a different number of cores for | Special handling: In some cases it might be desirable to use a different number of cores for | ||
the first image and the second image. For instance, this might be expedient for calculations | the first image and the second image. For instance, this might be expedient for calculations | ||
where | where thermodynamic integration is performed from a coarse to a dense k-point grid, or from a cheap | ||
to an expensive exchange-correlation functional. | to an expensive exchange-correlation functional. | ||
To set the number of cores in the first image the tag {{TAG|NCORE_IN_IMAGE1}} has to be set. The second image then | To set the number of cores in the first image the tag {{TAG|NCORE_IN_IMAGE1}} has to be set. The second image then | ||
| Line 47: | Line 33: | ||
The usage of this tag is also explained in the supplementary information of reference {{cite|dorner:PRL:2018}}. | The usage of this tag is also explained in the supplementary information of reference {{cite|dorner:PRL:2018}}. | ||
== Related | == Related tags and articles == | ||
{{TAG| NCORE_IN_IMAGE1}}, {{TAG|SCALEE}}, {{TAG| IMAGES}} | {{TAG| NCORE_IN_IMAGE1}}, {{TAG|SCALEE}}, {{TAG| IMAGES}} | ||
| Line 56: | Line 42: | ||
---- | ---- | ||
[[Category:INCAR]][[Category: | [[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]] | ||
Latest revision as of 14:06, 16 October 2024
VCAIMAGES = [real]
Default: VCAIMAGES = -1
Description: The tag VCAIMAGES allows to perform thermodynamic coupling constant integrations. To achieve this, two molecular dynamics simulations are performed with e.g. different POTCAR or KPOINTS files or different exchange-correlation functionals, and force averaging between the two calculations is done[1].
The tag VCAIMAGES internally splits the available nodes into two groups, and each group then performs an independent VASP calculation (this implies VCAIMAGES only works in the MPI version). This behavior is implemented in the same way as the nudged elastic band method described under the tag IMAGES. As opposed to the nudged elastic band method, VASP creates always two images by setting the tag IMAGES=2 internally. The two calculations are performed in subdirectories 01 and 02 (as opposed to the nudged elastic band method, subdirectories 00 and 03 are not required). A precise description of the file reading and writing is given below.
The two VASP calculations are essentially performed independently in subdirectories 01 and 02. The forces, energies and the stress tensor of the two calculations are averaged according to the tag VCAIMAGES. Specifically, the value supplied in the tag VCAIMAGES determines the weight of the calculations performed in subdirectory 01. The weight of the second image is 1-VCAIMAGES. The averaging is performed after self-consistency has been reached and affects the final total energy as well as the forces. Since the energies and forces are averaged, the trajectories generated by the two simulations will be exactly identical. Make sure though, that the initial POSCAR files in the two subdirectories are exactly identical. The averaged energies can be found in the OUTCAR file after the lines "ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)", as well as in the file OSZICAR (in the lines writing the free energy "F="). This makes scanning the OSZICAR file for the required energies of the individual calculations somewhat awkward.
Special handling: In some cases it might be desirable to use a different number of cores for the first image and the second image. For instance, this might be expedient for calculations where thermodynamic integration is performed from a coarse to a dense k-point grid, or from a cheap to an expensive exchange-correlation functional. To set the number of cores in the first image the tag NCORE_IN_IMAGE1 has to be set. The second image then contains the remaining cores.
The usage of this tag is also explained in the supplementary information of reference [1].
Related tags and articles
NCORE_IN_IMAGE1, SCALEE, IMAGES
References