mirror of https://github.com/abinit/abinit.git
67 lines
1.3 KiB
Plaintext
67 lines
1.3 KiB
Plaintext
# CH system, PBE0 and HSE06, interatomic distance optimization. Non spin polarized.
|
|
|
|
ndtset 2
|
|
ionmov2 0
|
|
nstep2 25
|
|
toldfe2 1.0d-12
|
|
gpu_option2 2
|
|
|
|
#DATASET 1 PBE (the pseudopotentials for C and H are with PBE XC)
|
|
|
|
#DATASET 2 PBE0
|
|
ixc2 41
|
|
getwfk2 1
|
|
getxred2 1
|
|
|
|
#DATASET 3 HSE06
|
|
ixc3 -428
|
|
getwfk3 2
|
|
getxred3 2
|
|
|
|
#Common
|
|
acell 5 4 3.5 Angstrom # Note the symmetry breaking
|
|
diemac 1.0d0 diemix 0.5d0
|
|
ecut 13 pawecutdg 35
|
|
ionmov 2
|
|
ntime 15
|
|
tolrff 0.02
|
|
tolmxf 5.0d-5
|
|
|
|
kptopt 1
|
|
ngkpt 1 1 1
|
|
shiftk 3*0.0
|
|
istwfk *1
|
|
natom 2
|
|
occopt 7
|
|
tsmear 0.01
|
|
nband 4
|
|
bandpp 4
|
|
nbdbuf 0
|
|
|
|
nstep 6
|
|
ntypat 2
|
|
typat 1 2
|
|
xcart -0.562 0 0 0.562 0 0 Angstrom
|
|
znucl 6 1
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Psdj_paw_pbe_std/C.xml, H4.GGA_X_PBE+GGA_C_PBE-paw.xml"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t28.abo, tolnlines = 0, tolabs = 0.000e-00, tolrel = 0.000e-00, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = X. Gonze
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% CH molecule NON-spin-polarized, in a big box, without tetragonal symmetry, in order to avoid
|
|
#%% spurious degeneracy effects coupled to occupation numbers rapidly changing.
|
|
#%% GPU
|
|
#%% PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization.
|
|
#%%<END TEST_INFO>
|