mirror of https://github.com/abinit/abinit.git
80 lines
2.4 KiB
Plaintext
80 lines
2.4 KiB
Plaintext
#Definition of the cell
|
|
#***********************
|
|
acell 3*10.260157145
|
|
angdeg 3*55.63241086
|
|
|
|
#Definition of the atom types
|
|
#***************************
|
|
ntypat 3
|
|
znucl 41 3 8
|
|
ixc 7
|
|
|
|
#Definition of the atoms
|
|
#*********************
|
|
natom 10
|
|
natrd 10
|
|
typat 2*1 2*2 6*3
|
|
|
|
xred -6.2167749000E-04 -6.2167749000E-04 -6.2167749000E-04
|
|
4.9937832251E-01 4.9937832251E-01 4.9937832251E-01
|
|
2.8311188469E-01 2.8311188469E-01 2.8311188469E-01
|
|
7.8311188469E-01 7.8311188469E-01 7.8311188469E-01
|
|
7.1853575943E-01 3.6749800127E-01 1.0707868171E-01
|
|
1.0707868171E-01 7.1853575943E-01 3.6749800127E-01
|
|
3.6749800127E-01 1.0707868171E-01 7.1853575943E-01
|
|
8.6749800127E-01 2.1853575943E-01 6.0707868171E-01
|
|
6.0707868171E-01 8.6749800127E-01 2.1853575943E-01
|
|
2.1853575943E-01 6.0707868171E-01 8.6749800127E-01
|
|
|
|
#Definition of the plane wave basis set, and k points
|
|
#***************************************************
|
|
ecut 3
|
|
kptopt 1
|
|
ngkpt 4 4 4
|
|
nshiftk 1
|
|
shiftk 0.5 0.5 0.5
|
|
nband 34
|
|
|
|
#Definition of the SCF procedure
|
|
#*******************************
|
|
nstep1 12
|
|
nstep2 5
|
|
diemac 6.0
|
|
toldfe 1.0d-10
|
|
|
|
ndtset 2 jdtset 1 2
|
|
berryopt1 -1 rfdir1 1 1 1
|
|
berryopt2 4 efield2 0.0001 0.00 0.00 getwfk2 1
|
|
|
|
|
|
nbdbuf 0
|
|
paral_kgb 0
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "41nb_001023.pspfhi, 03li.pspfhi, 08o_001023.pspfhi"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% [paral_info]
|
|
#%% nprocs_to_test = 1, 2, 4, 10
|
|
#%% max_nprocs = 10
|
|
#%% [NCPU_1]
|
|
#%% files_to_test = t06_MPI1.abo, tolnlines= 7, tolabs= 1.1e-2, tolrel= 8.0e-4, fld_options = -easy
|
|
#%% [NCPU_2]
|
|
#%% files_to_test = t06_MPI2.abo, tolnlines= 7, tolabs= 1.1e-2, tolrel= 8.0e-4, fld_options = -easy
|
|
#%% [NCPU_4]
|
|
#%% files_to_test = t06_MPI4.abo, tolnlines= 7, tolabs= 1.1e-2, tolrel= 8.0e-4, fld_options = -easy
|
|
#%% [NCPU_10]
|
|
#%% files_to_test = t06_MPI10.abo, tolnlines= 7, tolabs= 1.1e-2, tolrel= 8.0e-4, fld_options = -easy
|
|
#%% [extra_info]
|
|
#%% keywords = NC, DFPT
|
|
#%% authors = M. Veithen, D.R. Hamann
|
|
#%% description =
|
|
#%% LiNbO3, parallelism over k points
|
|
#%% (coming from test v4#55 written by MVeithen, then modified by DHamann)
|
|
#%% Test parallelism of the Berry phase calculation, and finite electric field calculation.
|
|
#%%<END TEST_INFO>
|