Dear mm The Au C6 coefficient is longer than 7 figures, as you can check in yourQE/Modules/mm_dispersion.f90, and it does not fit into the standard output, but it is correctly computed in the calculation.
HTH Giuseppe On Monday 19 May 2014 13:43:36 mohammad moaddeli wrote: > Dear all users, > > I set london=.true. in the PW input file and the output is: > ================================================== > > Program PWSCF v.5.0.2 (svn rev. 9656) starts on 19May2014 at 9:47:57 > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzietal., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details > at http://www.quantum-espresso.org/quote.php > > Parallel version (MPI), running on 8 processors > R & G space division: proc/nbgrp/npool/nimage = 8 > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > Waiting for input... > Reading input from standard input > > ------------------------------------- > Parameters for Dispersion Correction: > ------------------------------------- > atom VdW radius C_6 > > C 2.744 60.710 > Au 3.349 ******* > > Subspace diagonalization in iterative solution of the eigenvalue > problem: a serial algorithm will be used > > Parallelization info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Min 287 287 85 27529 27529 4417 > Max 288 288 86 27534 27534 4424 > Sum 2297 2297 687 220247 220247 35371 > > bravais-lattice index = 8 > lattice parameter (alat) = 4.6391 a.u. > unit-cell volume = 3112.5884 (a.u.)^3 > number of atoms/cell = 13 > number of atomic types = 2 > number of electrons = 59.00 > number of Kohn-Sham states= 36 > kinetic-energy cutoff = 65.0000 Ry > charge density cutoff = 260.0000 Ry > convergence threshold = 1.0E-08 > mixing beta = 0.3000 > number of iterations used = 8 plain mixing > Exchange-correlation = BLYP ( 1 3 1 3 0) > EXX-fraction = 0.00 > nstep = 200 > > ================================================== > I do not know why the value of C_6 parameter of Au is just a * symbol > !!!!??? > > Any help will be appreciated, > > mm > ShahidChamran University ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012
