mirror of https://github.com/abinit/abinit.git
89 lines
2.3 KiB
Plaintext
89 lines
2.3 KiB
Plaintext
# Hydrogen diatomic molecule : computation of derivatives
|
|
# of the energy, to a very high accuracy
|
|
# Similar to Test_v3#8, except use the xc RPBE GGA
|
|
# Datasets 1 to 5 : GS computations at slightly different geometries,
|
|
# for finite-difference analysis of forces, including the target
|
|
# geometry (for dataset 3)
|
|
# Step 6 : RF calculation
|
|
|
|
ndtset 6
|
|
|
|
xred1 -0.047 0 0 0.04690 0 0
|
|
xred2 -0.047 0 0 0.04695 0 0
|
|
xred3 -0.047 0 0 0.047 0 0
|
|
xred4 -0.047 0 0 0.04705 0 0
|
|
xred5 -0.047 0 0 0.04710 0 0
|
|
|
|
xred6 -0.047 0 0 0.047 0 0
|
|
|
|
#Specific for RF
|
|
rfphon6 1
|
|
rfatpol 2 2
|
|
rfdir 1 0 0
|
|
rfmeth6 -1 ! This is simply to exercise this value of frmeth
|
|
nqpt6 1
|
|
qpt6 0.0 0.0 0.0
|
|
getwfk6 3
|
|
nstep6 20
|
|
|
|
#Backwards compatibility
|
|
asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
|
|
chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
|
|
|
|
|
|
#Common data
|
|
acell 12 10 10
|
|
amu 1.008
|
|
diemac 1.0d0 diemix 0.5d0
|
|
ecut 4.5
|
|
ixc 15
|
|
getwfk -1
|
|
|
|
kptopt 0
|
|
kpt 3*0.0
|
|
natom 2
|
|
nband 1
|
|
|
|
nkpt 1
|
|
nline 3 nstep 30
|
|
nsym 4 ntypat 1
|
|
|
|
rprim 1 0 0 0 1 0 0 0 1
|
|
symrel 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 -1 0 0 0 -1
|
|
tnons 12*0
|
|
tolvrs 1.0d-16
|
|
typat 2*1
|
|
wtk 1
|
|
znucl 1.0
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/1h.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t71.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords = NC, DFPT
|
|
#%% description =
|
|
#%% H2 molecule, using a local pseudopotential, and GGA.
|
|
#%% Similar to test 8 of v3
|
|
#%% but use the RPBE XC functional.
|
|
#%% Compute the interatomic force constant for the
|
|
#%% displacement of the second atom along x.
|
|
#%% RF calculation of the 2DTE gives 188.92567363225 Ha
|
|
#%% while finite differences gives :
|
|
#%% with delta(xred)=0.0002, 188.92618485 Ha
|
|
#%% with delta(xred)=0.0001, 188.92580145 Ha
|
|
#%% Combining the results gives 188.92567365 Ha
|
|
#%% Excellent
|
|
#%%<END TEST_INFO>
|