mirror of https://github.com/abinit/abinit.git
57 lines
1.0 KiB
Plaintext
57 lines
1.0 KiB
Plaintext
# C atom
|
|
|
|
ndtset 2
|
|
|
|
#1st dataset: generate GGA-PBE wave functions
|
|
ixc1 -101130 nstep1 5 prtwf1 1
|
|
|
|
#2nd dataset: Becke-Johnson mGGA
|
|
ixc2 -12207 usekden2 1 getwfk2 -1
|
|
|
|
acell 3*17
|
|
|
|
ecut 25
|
|
diemac 1.
|
|
|
|
nstep 10
|
|
|
|
kptopt 0
|
|
nkpt 1
|
|
kpt 0 0 0
|
|
natom 1
|
|
nband 4
|
|
occopt 0
|
|
occ 2 2/3 2/3 2/3
|
|
ntypat 1
|
|
tolwfr 1.0d-16
|
|
typat 1
|
|
wtk 1
|
|
znucl 6
|
|
xred 3*0
|
|
rprim 0.5 0.5 0.0
|
|
0.0 0.5 0.5
|
|
0.5 0.0 0.5
|
|
|
|
prtden 0 prtwf 0
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "6-C.fhi"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t08.abo, tolnlines= 25, tolabs= 1.0e+00, tolrel= 1.1 , fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = M. Oliveira
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% Isolated Carbon atom
|
|
#%% Test the Becke-Johnson mGGA functional, generating directly XC potentials.
|
|
#%% Convergence parameters are quite high, and the test is reasonably portable.
|
|
#%% To make the test more portable, we generate GGA-PBE wave functions as starting point.
|
|
#%%<END TEST_INFO>
|