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 <[email protected]>:
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: <[email protected]>
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