mirror of https://github.com/abinit/abinit.git
84 lines
2.9 KiB
Plaintext
84 lines
2.9 KiB
Plaintext
# Test iron BCC metallic spin-polarized ferromagnetic collinear and non-collinear
|
|
|
|
ndtset 7
|
|
|
|
nsppol1 2 spinat1 0 0 4 nband1 12
|
|
nsppol2 2 spinat2 0 0 4 nband2 12 getwfk2 -1 nstep2 1
|
|
|
|
nspinor3 2 nspden3 4 spinat3 0 0 4
|
|
nband3 24 getwfk3 -1
|
|
#tolvrs3 1.1d-10 # getden3 -1
|
|
tolvrs3 1.0d-14
|
|
nstep3 12
|
|
#This can be seen to help but was not activated !
|
|
|
|
# The changes of tolvrs are there only to favor portability.
|
|
nspinor4 2 nspden4 4 spinat4 0 0 4
|
|
nband4 24 getwfk4 -1 nstep4 1 tolvrs4 2.0d-10
|
|
|
|
nspinor5 2 nspden5 4 spinat5 4 0 0 nband5 24
|
|
nspinor6 2 nspden6 4 spinat6 0 4 0 nband6 24
|
|
nspinor7 2 nspden7 4 spinat7 sqrt(8.0) sqrt(8.0) 0 nband7 24
|
|
|
|
#
|
|
|
|
kptopt 3 # kptopt 4 # Should work as well, but yield convergence problems
|
|
ecut 10.0
|
|
nstep 26
|
|
|
|
pawecutdg 20.0
|
|
pawspnorb 0 # This is for testing purposes only : one expect the collinear
|
|
#results to be exactly equal to the non-collinear results,
|
|
# so spin-orbit coupling must be suppressed
|
|
|
|
occopt 7
|
|
|
|
tolvrs 1.0d-10
|
|
|
|
#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
|
|
|
|
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 =
|
|
#%% t94.abo, tolnlines = 9, tolabs = 4.0, tolrel = 1.0 , fld_options= -ridiculous;
|
|
#%% [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 the same PAW atomic data, and same usexcnhat=0 (default).
|
|
#%% The total energy and stress change very little between all calculations. Good !
|
|
#%% Note however that the SCF convergence is quite slow. Thus the good match was not obtained with
|
|
#%% the initial value of nstep 12 (now nstep 30).
|
|
#%% Also, note that the restart from a collinear calculation of a non-collinear calculation along z does not work well
|
|
#%% with getwfk alone (DS3). After tuning the test, the use of getden -1 has been tried (in addition to getwfk -1),
|
|
#%% and was observed to help significantly, although not being perfect as in DS2 or DS4.
|
|
#%% Also, the portability of the restart is rather poor. This warrants further investigation.
|
|
#%% topics = PAW
|
|
#%%<END TEST_INFO>
|