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

[AISWARYA CHANDRAN]

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
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