Dear Sabike,
QE v5.0.2 is most likely too old, it does not contain the DFT+D3 method.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Tue, 1 Jan 2019, Sabike Ghasemi wrote:
Hi Proff Ari
Thanks, I think that problem is qe version.it is 5.0.2.
input file:
&CONTROL
calculation = "scf"
dipfield = .TRUE.
disk_io = "default"
iprint = 1
max_seconds = 8.64000e+04
nstep = 100
outdir = "./tmp3/"
prefix = "H2Otest"
dipfield =.TRUE.
pseudo_dir = "./"
restart_mode = "from_scratch"
tefield = .TRUE.
title = "H2Otest"
tprnfor = .TRUE.
verbosity = "high"
/
&SYSTEM
a = 12.2720003128052
b = 12.7639999389648
c = 30
cosab = 6.12323e-17
cosac = 6.12323e-17
cosbc = 6.12323e-17
ibrav = 14
nat = 96
ntyp = 2
degauss = 1.00000e-02
ecutrho = 300
ecutwfc = 25
occupations = "smearing"
smearing = "gaussian"
edir = 3
emaxpos = 0.9
eopreg = 0.2
eamp = 0.00000e+00
vdw_corr = "Grimme-D3"
dftd3_version = 3
dftd3_threebody = .TRUE.
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
6 6 1 0 0 0
ATOMIC_SPECIES
O 15.99940 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
and my output is:
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., 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 40 processors
R & G space division: proc/nbgrp/npool/nimage = 40
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
Reading input from
/share/users/mneek/espresso/Gasemi/proposal/withoutgraphene-vdw/1.in
Cannot match namelist object name vdw_corr
namelist read: misplaced = sign
Cannot match namelist object name "grimme-d3"
Cannot match namelist object name dftd3_version
namelist read: misplaced = sign
Cannot match namelist object name 3
Cannot match namelist object name dftd3_threebody
namelist read: misplaced = sign
Cannot match namelist object name .true.
Presently no symmetry can be used with electric field
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
----- Original Message -----
From: "Ari Paavo Seitsonen" <ari.p.seitso...@iki.fi>
To: "Quantum Espresso users Forum" <users@lists.quantum-espresso.org>
Sent: Tuesday, January 1, 2019 1:48:12 PM
Subject: Re: [QE-users] vdw_corr
Dear Sabike,
What do you mean with "result does not change"? What do you try to
calculate? Can you provide your input file on this forum?
Greetings & Happy 2019 from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Tue, 1 Jan 2019, Sabike Ghasemi wrote:
hi all,
i want to apply van der waals correction to bulk water. i use vdw_corr =
"Grimme-D3", dftd3_version =
3, dftd3_threebody = .TRUE. in &system.
but result don't change with and without vanderwals.
do everybody help me?
best regards,
sabike ghasemi
phd student, damghan university, Iran
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