mirror of https://github.com/abinit/abinit.git
76 lines
1.4 KiB
Plaintext
76 lines
1.4 KiB
Plaintext
# Si in diamond structure
|
|
acell 3*10.22
|
|
rprim 0 .5 .5 .5 0 .5 .5 .5 0
|
|
natom 2
|
|
ntypat 1
|
|
typat 2*1
|
|
xred 0.125 0.125 0.125
|
|
0.875 0.875 0.875
|
|
znucl 14.0
|
|
ecut 3
|
|
pawecutdg 6
|
|
|
|
enunit 2
|
|
|
|
ngkpt 2 2 2
|
|
nshiftk 4
|
|
shiftk 0.5 0.5 0.5
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|
|
|
|
occopt 1
|
|
|
|
nstep 5
|
|
|
|
ndtset 6
|
|
udtset 3 2
|
|
ixc?1 2
|
|
ixc?2 -001009
|
|
intxc 0
|
|
|
|
kptopt1? 1
|
|
tolvrs1? 1.0d-10
|
|
|
|
kptopt2? 2
|
|
iscf2? -3
|
|
nqpt2? 1
|
|
qpt2? 0.0 0.0 0.0
|
|
rfelfd2? 2
|
|
rfdir2? 1 1 1
|
|
tolwfr2? 1.0d-22
|
|
getwfk2? 11
|
|
|
|
kptopt3? 2
|
|
nqpt3? 1
|
|
qpt3? 0.0 0.0 0.0
|
|
rfphon3? 1
|
|
rfdir3? 1 0 0
|
|
tolvrs3? 1.0d-10
|
|
getwfk3? 11
|
|
getddk3? 21
|
|
|
|
rfatpol 1 1
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Si-LDA.paw"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t82.abo, tolnlines = 56, tolabs = 1.0001e-03, tolrel = 1.1e-02, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = G.-M. Rignanese
|
|
#%% keywords = PAW, DFPT
|
|
#%% description =
|
|
#%% Silicon
|
|
#%% Test the equivalence between the internal and LibXC implementations
|
|
#%% of the Perdew-Zunger XC functionals for the response functions
|
|
#%% (thus, the XC kernel is also tested) in PAW.
|
|
#%%<END TEST_INFO>
|