mirror of https://github.com/abinit/abinit.git
62 lines
1.0 KiB
Plaintext
62 lines
1.0 KiB
Plaintext
# Test Al XML pseudopotential - ONCVPSP
|
|
|
|
natom 1
|
|
ntypat 1
|
|
typat 1
|
|
znucl 13
|
|
ndtset 3
|
|
ecut1 7.00
|
|
ecut2 8.00
|
|
ecut3 9.00
|
|
acell 3.97 3.97 3.97 Angstrom
|
|
rprim 0.0 0.5 0.5
|
|
0.5 0.0 0.5
|
|
0.5 0.5 0.0
|
|
xred 0.000 0.000 0.000
|
|
natrd 1
|
|
natfix 1
|
|
iatfix 1
|
|
optcell 0
|
|
dilatmx 1.1
|
|
ecutsm 0.5
|
|
nband 10
|
|
kptopt 1
|
|
ngkpt 10 10 10
|
|
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
|
|
iscf 5
|
|
nstep 30
|
|
toldfe 1.0d-8
|
|
occopt 3
|
|
tsmear 0.01
|
|
ionmov 0
|
|
ntime 0
|
|
prtden 0
|
|
prtpot 0
|
|
prtvha 0
|
|
prtvhxc 0
|
|
prtvxc 0
|
|
prt1dm 0
|
|
ixc -101130
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "13_Al_oncv.psml"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t07.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 8
|
|
#%% [extra_info]
|
|
#%% authors = Y. Pouillon
|
|
#%% keywords = NC
|
|
#%% description =
|
|
#%% Partial cut-off energy convergence study of bulk FCC aluminium
|
|
#%%<END TEST_INFO>
|