mirror of https://github.com/abinit/abinit.git
90 lines
1.8 KiB
Plaintext
90 lines
1.8 KiB
Plaintext
# HCP Mg; optimization of the two cell parameters.
|
|
|
|
ndtset 7
|
|
|
|
#First dataset : optimisation of volume only
|
|
optcell1 1
|
|
|
|
#Second dataset : full optimisation
|
|
optcell2 2
|
|
|
|
#Third dataset : constant-volume optimisation
|
|
optcell3 3
|
|
|
|
#Fourth dataset : optimize c
|
|
optcell4 6
|
|
|
|
#Fifth dataset : optimize a
|
|
optcell5 9
|
|
|
|
#Sixth dataset : full optimisation, insufficient dilatmx, but use chkdilatmx=0 => will perform the optimization
|
|
optcell6 2
|
|
dilatmx6 1.01
|
|
chkdilatmx6 0
|
|
|
|
#Seventh dataset : full optimisation, but insufficient dilatmx => will stop
|
|
optcell7 2
|
|
dilatmx7 1.01
|
|
#Actually, stop before the dilatmx condition is violated three times.
|
|
ntime7 4
|
|
|
|
|
|
#Common data
|
|
acell 2*5.8d0 9.4d0
|
|
rprim 1 0 0
|
|
-0.5 sqrt(0.75) 0 # This is to test the use of sqrt
|
|
0 0 1
|
|
|
|
dilatmx 1.10
|
|
ecut 3
|
|
ecutsm 1.0
|
|
ionmov 2
|
|
|
|
natom 2
|
|
|
|
kptopt 1
|
|
ngkpt 4 4 2
|
|
shiftk 0 0 0.5
|
|
|
|
nstep 8
|
|
ntime 15
|
|
ntypat 1
|
|
occopt 4
|
|
|
|
toldfe 1.0d-10
|
|
tolmxf 5.d-6
|
|
typat 2*1
|
|
xred 1/3
|
|
2/3
|
|
0.25
|
|
|
|
2/3
|
|
1/3
|
|
0.75
|
|
|
|
znucl 12.0
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/12mg.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t42.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 4
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% Magnesium HCP. Optimize the cell volume and shape using different constraints.
|
|
#%% Checks whether the stresses are symmetric, and whether the optimisation algorithm does
|
|
#%% not break the symmetry.
|
|
#%% Also checks the possibility to disable the stop after violation of the condition related to dilatmx.
|
|
#%% This is done in dataset 6. The optimization delivers acell values slightly different from those of dataset 2.
|
|
#%% topics = GeoOpt
|
|
#%%<END TEST_INFO>
|