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Difference between revisions of "IMAGES"

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Latest revision as of 07:29, 31 March 2020

IMAGES = [integer]
Default: IMAGES = 0 

Description: IMAGES defines the number of interpolated geometries between the initial and final state in Elastic Band calculations


VASP supports the elastic band method to calculate energy barriers. The INCAR, KPOINTS, and POTCAR files should be located in the directory in which VASP is started. In addition, a set of subdirectories (numbered 00, 01, 02...) must be created, and each subdirectory must contain one POSCAR file (for details see the paragraph "File handling" below). The tag

IMAGES = number of images

forces VASP to run the elastic band method. The number of nodes must be dividable by the number of images (the tags NCORE, KPAR or NPAR switch can still be use). VASP divides the nodes in groups, and each group then works on one image. The first group of nodes reads the POSCAR file from the directory 01, the second group from 02 etc. In the elastic band method, the endpoints are kept fixed, and the position of the end points must be supplied in the files 00/POSCAR and XX/POSCAR, where XX is

XX = number of images+1.

All output files (OUTCAR, WAVECAR, CHGCAR etc.) are all written to the subdirectories. Since no nodes are executing for the positions supplied in the directories 00 and XX, no output files will be created in these sub directories. Image 01 writes to the usual stdout file, located in the directory from which VASP is started, the other images write to the files 02/stdout, 03/stdout etc. In addition to the IMAGES tag, a spring constant can be supplied in the SPRING tag. The default is

SPRING= -5

The nudged elastic band method[1][2] is applied when SPRING is set to a negative value, e.g. SPRING= -5. This is also the recommended setting. Compared to the previous case, additional tangential springs are introduced to keep the images equidistant during the relaxation (remember the constraint is only conserved to first order otherwise). Do not use too large values, because this can slow down convergence. The default value usually works reliably.

One problem of the nudged elastic band method is that the constraint (i.e movements only in the hyper-plane perpendicular to the current tangent) is non linear. Therefore, the CG algorithm usually fails to converge, and we recommended to use the RMM-DIIS algorithm (IBRION=1) or the quick-min algorithm ({TAG|IBRION}}=3). Additionally, the non-linear constraint (equidistant images) tends to be violated significantly during the first few steps (it is only enforced to first order). If this problem is encountered, a very low dimensionality parameter (IBRION=1, NFREE=2) should be applied in the first we steps, or a steepest descent minimization without line optimization (IBRION=3, SMASS=2). should be used, to pre-converge the images.

If all degrees of freedom are allowed to relax (isolated molecules, no surface, etc.), make sure that the sum of all positions is the same for each cell. In other words,

must be equal for all images. Otherwise fake forces are introduced, and the images drift against each other (this will not introduce problems during the VASP calculations, but it is awkward to visualize the final results). Often an initial linearly interpolated starting guess is appropriate, this can e.g. be done with a small script called

interpolatePOS

The script also removes as an option the center-of-mass motion.

Finally, we strongly recommend to keep the number of images to an absolute minimum. The fewer images are used, the faster to convergence to the groundstate is. Often, it is advisable to start with a single image between the two endpoints, and to increase the number of images, once this first run has converged.

File handling: When VASP is started, it reads the file INCAR in the root directory. The following tags are also read from the root INCAR file: NCORE_IN_IMAGES1, IMAGES, KIMAGES, FOURORBIT, KPAR, NCORE, NCORES_PER_BAND, NPAR, NCSHMEM. Subsequently, VASP splits the MPI communicator into subgroups and continues reading from the INCAR file in the subdirectories 01, 02, 03, ... If the INCAR files are not present in the subdirectories, VASP continues reading from the root INCAR file. The same logic is used from the files KPOINTS and POTCAR: if they exist in the subdirectories, they will be read from the subdirectories; if they are missing, the files are read from the root directory. The POSCAR file and all other input files are always read from the subdirectories 01, 02, etc.. All output files (including OUTCAR and OSZICAR) are always written to the subdirectories. For the nudged elastic band method, it is recommended that all input files, except the POSCAR, WAVECAR and CHGCAR file, reside in the root directory.


Related Tags and Sections

SPRING, NPAR, IBRION, NFREE, SMASS, VCAIMAGES

Examples that use this tag

References

  1. G. Mills, H. Jonsson and G. K. Schenter, Surface Science, 324, 305 (1995).
  2. H. Jonsson, G. Mills and K. W. Jacobsen, Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions, in Classical and Quantum Dynamics in Condensed Phase Simulations, ed. B. J. Berne, G. Ciccotti and D. F. Coker (World Scientific, 1998).