[QE-users] vdw_corr

[Sabike Ghasemi]

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.Seitsonen at iki.fi>
To: "Quantum Espresso users Forum" <users at 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.Seitsonen at 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
> 
>
_______________________________________________
users mailing list
users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users