mirror of https://github.com/abinit/abinit.git
68 lines
1.6 KiB
Plaintext
68 lines
1.6 KiB
Plaintext
#test silicon crystal
|
|
ndtset 4
|
|
|
|
#First dataset : SC run with LDA and effmass_free=1.00
|
|
effmass_free1 1.00
|
|
ixc1 7
|
|
|
|
#Second dataset : SC run with mGGA fake1 (alpha=1-1/effmass_free) effmass=1.01
|
|
effmass_free2 1.01
|
|
ixc2 31
|
|
|
|
#Third dataset : (same as dataset 1 but with spin)
|
|
effmass_free3 1.00
|
|
ixc3 7
|
|
nspden3 2
|
|
nsppol3 2 spinmagntarget3 0.0d0
|
|
|
|
#Fourth dataset : (same as dataset 2 but with spin)
|
|
effmass_free4 1.01
|
|
ixc4 31
|
|
nspden4 2
|
|
nsppol4 2 spinmagntarget4 0.0d0
|
|
|
|
#Common data
|
|
acell 3*10.26
|
|
amu 28.086
|
|
ecut 25.00
|
|
kptopt 0
|
|
nkpt 2
|
|
kpt 0.25000 0.25000 0.25000
|
|
0.25000 0.50000 0.50000
|
|
wtk 0.25 0.75
|
|
natom 2 nband 4
|
|
nstep 50
|
|
ntypat 1
|
|
occopt 1
|
|
prtden 0
|
|
rprim 0 .5 .5 .5 0 .5 .5 .5 0
|
|
xred 3*0.00d0 3*0.25d0
|
|
typat 1 1 tolwfr 1.e-28
|
|
znucl 14
|
|
usekden 1
|
|
#prtkden 1
|
|
prtwf 0
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "14si.Hamann_mod"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t31.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% Tests series for the mGGA implementation (from 31 to 33)
|
|
#%% Silicon bulk. Two datasets are run. One (classic) LDA calculation with ixc 7.
|
|
#%% One with a fake native mGGA (fake1, i.e. ixc 31) and using effmass_free=1.01.
|
|
#%% Both calculation should give the same total energy (change in kinetic energy due to
|
|
#%% effmass_free is compensated by the fake mGGA using kinetic energy density: taur).
|
|
#%% (Two other datasets are also run for spin polarized case)
|
|
#%%<END TEST_INFO>
|