mirror of https://github.com/abinit/abinit.git
62 lines
1.5 KiB
Plaintext
62 lines
1.5 KiB
Plaintext
# Test iron BCC metallic spin-polarized ferromagnetic collinear and non-collinear
|
|
|
|
ndtset 5
|
|
|
|
|
|
nsppol1 2 spinat1 0 0 4 nband1 12
|
|
nspinor2 2 nspden2 4 spinat2 0 0 4 nband2 24
|
|
nspinor3 2 nspden3 4 spinat3 4 0 0 nband3 24
|
|
nspinor4 2 nspden4 4 spinat4 0 4 0 nband4 24
|
|
nspinor5 2 nspden5 4 spinat5 sqrt(8.0) sqrt(8.0) 0 nband5 24
|
|
|
|
|
|
#
|
|
|
|
kptopt 4
|
|
ecut 10.0
|
|
|
|
occopt 7
|
|
|
|
nstep 12
|
|
tolwfr 1.0d-12
|
|
|
|
#Definition of the k-point grid
|
|
ngkpt 2 2 2 # Much too coarse. Only for testing purposes.
|
|
|
|
#Definition of the atoms
|
|
natom 1
|
|
typat 1 # This atom is of type 1, that is, Fe
|
|
xred # This keyword indicate that the location of the atoms
|
|
0.0 0.0 0.0 # will follow, one triplet of number for each atom
|
|
# Triplet giving the REDUCED coordinate of atom 1.
|
|
ntypat 1
|
|
znucl 26
|
|
|
|
#Definition of the unit cell
|
|
acell 3*4.8
|
|
rprim -0.5 0.5 0.5
|
|
0.5 -0.5 0.5
|
|
0.5 0.5 -0.5
|
|
|
|
so_psp 0
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/26fe.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t13.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0e-0 ;
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 10
|
|
#%% [extra_info]
|
|
#%% authors = X. Gonze
|
|
#%% keywords = PAW
|
|
#%% description =
|
|
#%% BCC iron, ferromagnetic, GGA, PAW.
|
|
#%% Test collinear treatment as well as non-collinear, with different starting spinat
|
|
#%% See test v9#41 for DFPT, with PAW atomic data.
|
|
#%% topics = PAW
|
|
#%%<END TEST_INFO>
|