[QE-users] Is it possible to optimise the geometry using grimme D3 , M06 and HSEfunctional .?

[Giuseppe Mattioli]

Dear User (please always sign your posts to the forum with name and  
scientific affiliation)

Meta-GGA, like M06, is generally problematic in plane waves and in my  
opinion it isn't worth the effort. You can perform nice "relax" HSE+D3  
(which has nothing to do with M06) calculations if you use  
*norm-conserving pseudopotentials*, instead. However, I don't know if  
you can perform "vc-relax" calculations with hybrid functionals. The  
calculation of stress with EXX used not to be implemented in QE, I  
don't know if it is now. In this case, the best strategy is likely to  
perform a PBE+D3 "vc-relax" calculation followed by a fixed cell  
HSE+D3 "relax" calculation using the same PBE norm-conserving  
pseudopotentials for both.
HTH
Giuseppe

Quoting AISWARYA CHANDRAN <aiswarya_p210006cy at nitc.ac.in>:

> I have C and N in the system. I want to do vc-relax using hse, fnal grimme
> D3 and  M06. While doing i am getting error:
>
> Meta-GGA not implemented with USPP/PAW
>
> forces for hybrid functionals + US/PAW not implemented
>
> How to solve this problem?
>
> *Is it possible to optimise the geometry using grimme D3 ,M06 and
> HSEfunctional .? *
>
> the input file is:
>
> &CONTROL
>
>    calculation      = 'vc-relax'
>
>    outdir           = './output'
>
>    prefix           = 'graphene_N'
>
>    pseudo_dir       = '/home1/qe/AC/pslibrary'
>
> /
>
> &SYSTEM
>
>   a =x
>
>   b=y
>
>    c=z
>
>     ecutwfc          = 100
>
>    ntyp             = 2
>
>    nat              = 51
>
>    ibrav            = 0
>
>    input_dft        = 'hse'
>
>    occupations = 'smearing'
>
>    degauss = 0.01
>
>    nspin = 2
>
>    tot_magnetization = 1
>
> /
>
> &ELECTRONS
>
>
>
> /
>
> &IONS
>
> /
>
> &CELL
>
>    cell_dofree      = 'z'
>
>    press = 0.0
>
> /
>
>
>
> ATOMIC_SPECIES
>
> N 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF
>
> C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF
>
>
>
> K_POINTS automatic
>
> 1 1 12  0 0 0
>
>
>
> CELL_PARAMETERS angstrom
>
> 12.25000000000000 0.00000000000000 0.00000000000000
>
> -6.12500000000000 10.60881119635938 0.00000000000000
>
> 0.00000000000000 0.00000000000000
> 3.52630000000000../relax_pressure_grimme_D3
>
>  I need to give
>
> input_dft        = 'b3lyp'
>
> vdw_corr         = 'grimme-D3'
>
> input_dft        = 'm06l'
>
> for hse fnal grimme D3 M06
>
>
> Looking forward for your reply



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>