If you want to "have an idea", then you should read the related literature...
Variable: vdw_corr
Type: CHARACTER
Default: 'none'
See: london_s6, london_rcut, london_c6, london_rvdw,
dftd3_version, dftd3_threebody, ts_vdw_econv_thr,
ts_vdw_isolated, xdm_a1, xdm_a2
Description:
Type of Van der Waals correction. Allowed values:
'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d' :
Semiempirical Grimme's DFT-D2. Optional variables:
"london_s6", "london_rcut", "london_c6", "london_rvdw"
S. Grimme, J. Comp. Chem. 27, 1787 (2006),
doi:10.1002/jcc.20495
V. Barone et al., J. Comp. Chem. 30, 934
(2009), doi:10.1002/jcc.21112
'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3' :
Semiempirical Grimme's DFT-D3. Optional variables:
"dftd3_version", "dftd3_threebody"
S. Grimme et al, J. Chem. Phys 132, 154104
(2010), doi:10.1002/jcc.20495
'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' :
Tkatchenko-Scheffler dispersion corrections
with first-principle derived
C6 coefficients.
Optional variables: "ts_vdw_econv_thr",
"ts_vdw_isolated"
See A. Tkatchenko and M. Scheffler, PRL 102,
073005 (2009).
'XDM', 'xdm' :
Exchange-hole dipole-moment model. Optional
variables: "xdm_a1", "xdm_a2"
A. D. Becke et al., J. Chem. Phys. 127,
154108 (2007), doi:10.1063/1.2795701
A. Otero de la Roza et al., J. Chem. Phys.
136, 174109 (2012),
doi:10.1063/1.4705760
HTH
Giuseppe
Quoting "Hemant Verma (M19PH015)" <verma...@iitj.ac.in>:
Dear QE users
I am new at QE. Can you please give me an idea about DFT-D3 calculation?
Thank you in advance.
Regards
Hemant
On Mon, Feb 1, 2021 at 2:56 PM 柯莫 <rajup...@g.ncu.edu.tw> wrote:
Hello Everyone, Good Afternoon,
I want to calculate vdw potential seen by electrons in monolayer 1 tmdc
due to charge density on the 2nd layer and vice versa. For this
non-local-correlation contribution to the potential points on the grid on
the surface is needed. I check in the Quantum espresso VDW-D3 directory
there and I see only the improvement in energy not potential due to vdw
interaction. Could you help me to calculate the vdw potential and related
subroutine. Looking forward to your help. Thank you!
--
Raj Kumar Paudel (Raj)
Graduate Student
Research Center for Applied Sciences,
516B Room, 5F, Interdisciplinary Research Building for Science and
Technology, Academia Sinica,
128 Academia Road, Section 2, Nankang, Taipei 115, Taiwan, R.O.C.
Cell: +886-966-440-750
Office: +886-2-2787-3196
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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