[QE-users] vdw_corr

[Ari P Seitsonen]

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.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 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
>>
>>
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