Comments (7)
The periodic test cases contain a few example structures from the X23 benchmark set with a number of (m)GGAs: https://github.com/dftd4/dftd4/blob/main/test/unit/test_periodic.f90. But we currently don't have Vasp inputs/outputs for comparison.
I was tempted to mock the Vasp modules for our testsuite to include tests for dftd4
in the Vasp infrastructure with just the minimum functionality to calculate the D4 part, but due to unclear licensing issues I haven't done this yet. In principle passing the testsuite for dftd4
should verify the implemented algorithms sufficiently to ensure it is working in Vasp. Not sure if tests with D4 are available in Vasp's testsuite.
from dftd4.
Thanks for the quick reply!
The standard VASP license agreement restricts the sharing of the source, documentation, and pseudopotentials. (POTCARS).
The sharing of vasp input (INCAR, POSCAR, and KPOINTS files) and output (OUTCAR, OSZICAR, and logs) generated by users are allowed.
I just did a recursive search of the files in the VASP tests and do not find any tests for the dftd4 library (IVDW = 13).
Could you confirm that I should be able to compare the VDW energy and forces from the VASP output to the results of dft4d tests?
Could you tell me what I should search for in the VASP output files for comparison to the dftd4 tests?
John Low
Argonne National Laboratory
from dftd4.
For r²SCAN-D4 the following lines in the INCAR
would be required
IVDW=13
VDW_S6=1.0000
VDW_S8=0.60187490
VDW_A1=0.51559235
VDW_A2=5.77342911
In the OUTCAR
you will find something along the lines of:
METAGGA = R2SCAN LMAXTAU = 6 LMIXTAU = F
WARNING: Using user supplied parameters
VDW_S6 = 1
VDW_S8 = 0.602
VDW_A1 = 0.516
VDW_A2 = 5.773
because the xc functional is not supported. Required parameters not
defined in the INCAR file will be replaced with PBE defaults ones.
The dftd4
library doesn't produce any printout, therefore you can only check values provided in the Vasp OUTCAR
or energy differences between a calculation with and without D4, for example you can check whether the stress tensor (vdw) is given correctly:
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 136.96292 136.96292 136.96292
Ewald -562.61452 -562.61452 -450.94782 -0.00000 0.00000 0.00000
Hartree 162.81598 162.81598 179.52475 -0.00000 -0.00000 -0.00000
E(xc) -161.09222 -161.12183 -162.71992 -0.02917 -0.02181 -0.04111
Local -111.15855 -111.15855 -227.42271 0.00000 0.00000 0.00000
n-local -89.61282 -90.71275 -87.05533 -0.06933 0.11140 -0.09037
augment 40.24290 40.24290 39.37337 0.00000 0.00000 0.00000
Kinetic 585.73114 585.09134 572.68025 -0.94081 -0.74353 -1.28439
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.39665 -0.39602 -0.39953 0.00013 0.00069 0.00107
-------------------------------------------------------------------------------------
Total -0.00618 -0.00618 -0.00403 0.00000 0.00000 0.00000
in kB -0.15766 -0.15766 -0.10279 0.00000 0.00000 0.00000
external pressure = -0.14 kB Pullay stress = 0.00 kB
Note that dftd4
returns the strain-derivatives in Hartree, while Vasp works with the forces in eV (sign switch!). There seems no printout for just the dispersion energy in Vasp.
from dftd4.
Sebastian,
I have constructed a test for R2SCAN+DFTD4 with vasp and dft4 which failed. I am using a unit cell of FCC Ar.
The vasp input, vasp output, and dftd4 output are included in the attached tar archive.
I am getting different values for the van der Waals energy of
-0.053140 from dftd4 and the energy difference of -0.02238378 for VASP with R2SCAN+DFTD4 and VASP without DFTD4.
Could you explain why my test failed?
Thanks!
John Low
from dftd4.
A quick run of dftd4
gives a matching dispersion energy to your Vasp calculation:
❯ fpm run -- --func r2scan ar.vasp
____ _____ _____ ____ _ _
-------------| _ \| ___|_ _|---| _ \| || |------------
| | | | | |_ | | ___ | | | | || |_ |
| | |_| | _| | ||___|| |_| |__ _| |
| |____/|_| |_| |____/ |_| |
| =================================== |
| E. Caldeweyher, S. Ehlert & S. Grimme |
| Mulliken Center for Theoretical Chemistry |
| University of Bonn |
-----------------------------------------------------------
Rational (Becke-Johnson) damping: r2scan-D4-ATM
---------------------
s6 1.0000
s8 0.6019
s9 1.0000
a1 0.5156
a2 5.7734
alp 16.0000
--------------------
Dispersion energy: -2.2383434520925E-02 Eh
[Info] Dispersion energy written to .EDISP
from dftd4.
Sebastian,
Thanks for the quick reply!
I have rerun my test with the following command
dftd4 -v -f R2SCAN POSCAR
The result is the same as the difference in vasp energies.
I apologize for my confusion and thank you for your help.
John Low
from dftd4.
Alright, I'll close this issue as resolved than.
from dftd4.
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