![vasp 5.4.4 patch vasp 5.4.4 patch](https://support.huaweicloud.com/intl/en-us/prtg-kunpenghpcs/en-us_image_0216199821.png)
I am not a co-author for the SCAN meta-GGA, but I have received requests for help on the convergence problem with SCAN.
#VASP 5.4.4 PATCH PATCH#
I will release a patch when I have the official version and time.īesides, in the makefile.include, I suggest not to include -DnoAugXCmeta in CPP_OPTIONS.Ĭonverging the SCAN meta-GGA calculations:
![vasp 5.4.4 patch vasp 5.4.4 patch](https://i.ytimg.com/vi/Uuj0tSWoGD0/hqdefault.jpg)
To use PBE+rVV10 or PBE+rVV10(L), you need slightly change xcgrad.F and xcgrad_spin.F. In the official version, use LUSE_VDW=T combines rVV10 to any meta-GGAs, and combines vdW-DFs with any GGAs. To enable SCAN+rVV10, further add the following two lines to the INCAR file: In VASP 5.4.4, the SCAN, and the rVV10 implementations have been included.įor meta-GGA calculations, make sure the POTCAR including the following lines (vasp wiki):īesides, the following two lines are better to be included in the INCAR file for meta-GGA calculations (I add them also for GGA ones). You are welcome to freely use the rVV10 within VASP for testing and application (please cite the SCAN+rVV10 and PBE+rVV10(L) papers), and also to collaborate on developing new functionals.
![vasp 5.4.4 patch vasp 5.4.4 patch](https://i.ytimg.com/vi/G1su449WyTo/hqdefault.jpg)
(Note there is different opinion on the non-empiricism of the SCAN meta-GGA, e.g., PRL 117, 073001.) One conceptual difference between PBE+rVV10L/SCAN+rVV10 and the popular Chalmers-Rutgers vdW-DF family is that here a small vdW correction with minimal empiricism is added to a well-behavior non-empirical semilocal functional, while the vdW-DFs by design require an ideally vdW-free exchange which may result in less accurate description of other properties especially the electronic structure. Of course, this combination is not as versatile as the meta-GGA-level SCAN+rVV10, however it does not suffer from numerical instability and divergence. It is the best dispersion-corrected semilocal functional for layered materials to date.Ĭombing PBE-GGA with rVV10 with a judicious choice of the damping parameter also works very well for layered materials, and I coined it as PBE+rVV10L with the "L" denoting for layered materials. SCAN+rVV10 is a versatile van der Waals density functional by combing the Strongly Constrained Appropriately Normed (SCAN) meta-GGA semilocal exchange-correlation functional with the rVV10 non-local correlation functional. VV10 has been available in many quantum chemistry codes like Q-CHEM and ORCA, and rVV10 has been implemented in codes such as Quantum Espresso, SIESTA, CP2K, ONETEP, and VASP. rVV10 denotes for the revised VV10 method allowing for fast implementation. VV10 denotes for the non-local van der Waals correlation functional devised by O.A. The implementation was done by me and Dr. RVV10: Implemented within VASP, will be included within next versions, and is available for versions 5.3.5 and 5.4.1 on request by email (Please make sure you have legal access to VASP). I am using Pylada for preparing, managing, and processing ab-initio, mainly VASP, calculations. Pylada: This is a suite of python computational framework for first-principles computation, including that for defect properties with the supercell approach.