mirror of https://github.com/abinit/abinit.git
74 lines
1.8 KiB
Plaintext
74 lines
1.8 KiB
Plaintext
#Test: Iron BCC metallic spin-polarized DFPT q/=0
|
|
|
|
ndtset 2
|
|
|
|
nsppol 2
|
|
spinat 0 0 4
|
|
|
|
#SC GS calculation
|
|
nstep1 20
|
|
tolwfr1 1.0d-18
|
|
nline1 6 # For testing purposes
|
|
|
|
#Response-function calculation, with q=0.5
|
|
rfphon2 1 # Will consider phonon-type perturbation
|
|
nqpt2 1 # One wavevector is to be considered
|
|
qpt2 0 0 0.5
|
|
getden2 1
|
|
getwfk2 1
|
|
nstep2 3 # Much too small, only for testing purposes
|
|
tolvrs2 1.0d-5
|
|
tolrde2 0.00001 # For testing purposes
|
|
nline2 8 # For testing purposes
|
|
|
|
kptopt 3
|
|
ecut 10.0
|
|
occopt 7
|
|
nband 12
|
|
|
|
# PAW (for testing purposes only)
|
|
pawecutdg 20
|
|
pawnphi 8
|
|
pawntheta 5
|
|
pawxcdev 0
|
|
|
|
#Definition of the k-point grid
|
|
ngkpt 4 4 4 # 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
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Psdj_paw_pbe_std/Fe.xml"
|
|
ixc 11 # Imposing use of internal PBE for portability purposes
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t41.abo, tolnlines = 51, tolabs = 7.1, tolrel = 2.0e-1, fld_options= -easy ;
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 28
|
|
#%% [extra_info]
|
|
#%% authors = X. Gonze
|
|
#%% keywords = PAW, DFPT
|
|
#%% description =
|
|
#%% BCC iron, ferromagnetic, GGA, PAW.
|
|
#%% Test DFPT phonon q=0.5 .
|
|
#%% Works with pseudo Psdj_paw_pbe_std/Fe.xml , where usexcnhat=0 . See test v9#42 for the usexcnhat==1 case.
|
|
#%% topics = PAW
|
|
#%%<END TEST_INFO>
|