[Pw_forum] van der Waals density functional

[WANG Wei]

Dear Giuseppe Mattioli,

Thank you for your reply. I mean that the vdW is calculated from first
principles [vdW-DF  M. Dion et al., PRL 92, 246401 (2004)]. It will seem to
be  implemented in QE 4.3 and no example yet. Thank you!

see QE/Module/funct.f90
  ! Special cases (dft_shortname):

  !              "vdw-df"= "sla+pw+rpb+vdw"    = vdW-DF
  !              "bp"    = "b88+p86"           = Becke-Perdew grad.corr.
  !              "pw91"  = "pw +ggx+ggc"       = PW91 (aka GGA)
  !              "blyp"  = "sla+b88+lyp+blyp"  = BLYP
  !              "pbe"   = "sla+pw+pbx+pbc"    = PBE
  !              "revpbe"="sla+pw+rpb+pbc"     = revPBE (Zhang-Yang)
  !              "pbesol"="sla+pw+psx+psc"     = PBEsol
  !              "hcth"  = "nox+noc+hcth+hcth" = HCTH/120
  !              "olyp"  = "nox+lyp+optx+blyp" = OLYP
  !              "tpss"  = "sla+pw+meta+meta"  = TPSS Meta-GGA
  !              "wc"    = "sla+pw+wcx+pbc"    = Wu-Cohen
  !              "pbe0"  = "pb0x+pw+pb0x+pbc"  = PBE0
  !              "hse"   = "nox+pw+hse+pbc"    = Heyd-Scuseria-Ernzerhof HSE
06
  !              "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP
  !
  ! References:
  !              vdW-DF  M. Dion et al., PRL 92, 246401 (2004)

Best,
WANG



On 13 January 2011 22:36, lan haiping <lanhaiping at gmail.com> wrote:

> Hi, This should be the dispersion correction, but not vdW functional scheme
>
>
> Best,
>
> H.
>
>
> On Thu, Jan 13, 2011 at 6:31 PM, Giuseppe Mattioli <
> giuseppe.mattioli at mlib.ism.cnr.it> wrote:
>
>> Dear Vei Wang
>> Very easy: put
>>    london=.true.
>> in your pw input file (&system list).
>> However, carefully check the results! In my experience, they are very good
>> for
>> intermolecular interactions only...
>>
>> Yours
>>
>> Giuseppe Mattioli
>>
>> On Thursday 13 January 2011 13:57:38 WANG Wei wrote:
>> > Hello, every one! I found the Quantume-espresso has been introduced van
>> der
>> > Waals density functional (vdW-DF). Who can show an example of the input
>> > file within vdW-DF? I do not kwon how to peform a vdW-DF calculation.
>> Thank
>> > you very much.
>> >
>> >
>> > Best
>> > Regards,
>> >
>> > Vei
>> > WANG
>> >
>> >
>> >
>> > +-------------------------------------------------------------------+
>> >
>> > Vei
>> > WANG
>> >
>> > Institute for Materials Research (IMR),Tohoku
>> > University
>> >
>> > 2-1-1 Katahira, Aoba-ku, Sendai,
>> > Japan
>> >
>> > +-------------------------------------------------------------------+
>>
>>
>>
>> --
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>> ********************************************************
>>
>>    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>
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>
>
>
> --
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com, hplan at pku.edu.cn
>
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