scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/tutoparal/Input/tmoldyn_06.abi

310 lines
13 KiB
Plaintext
Raw Permalink Blame History

#parallelization
paral_kgb 1
npband 16
npfft 2
np_spkpt 1
bandpp 4
prtden 0 prtwf 0 prteig 0
ecut 3.
#SCF cycle parameters
tolvrs 1.d-3 nstep 50
#K-points and sym
occopt 3
ngkpt 1 1 1
nsym 1
#Molecular Dynamics parameters
ionmov 12 ntime 100
dtion 100
mdtemp 3000 3000
tsmear 0.009500446
#Cell and atoms definition
acell 3*25.62
rprim 1 0 0
0 1 0
0 0 1
natom 256 ntypat 1 typat 256*1 znucl 13.0
nband 520
xred
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.12500000E+00 0.12500000E+00
0.12500000E+00 0.00000000E+00 0.12500000E+00
0.12500000E+00 0.12500000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.25000000E+00
0.00000000E+00 0.12500000E+00 0.37500000E+00
0.12500000E+00 0.00000000E+00 0.37500000E+00
0.12500000E+00 0.12500000E+00 0.25000000E+00
0.00000000E+00 0.00000000E+00 0.50000000E+00
0.00000000E+00 0.12500000E+00 0.62500000E+00
0.12500000E+00 0.00000000E+00 0.62500000E+00
0.12500000E+00 0.12500000E+00 0.50000000E+00
0.00000000E+00 0.00000000E+00 0.75000000E+00
0.00000000E+00 0.12500000E+00 0.87500000E+00
0.12500000E+00 0.00000000E+00 0.87500000E+00
0.12500000E+00 0.12500000E+00 0.75000000E+00
0.00000000E+00 0.25000000E+00 0.00000000E+00
0.00000000E+00 0.37500000E+00 0.12500000E+00
0.12500000E+00 0.25000000E+00 0.12500000E+00
0.12500000E+00 0.37500000E+00 0.00000000E+00
0.00000000E+00 0.25000000E+00 0.25000000E+00
0.00000000E+00 0.37500000E+00 0.37500000E+00
0.12500000E+00 0.25000000E+00 0.37500000E+00
0.12500000E+00 0.37500000E+00 0.25000000E+00
0.00000000E+00 0.25000000E+00 0.50000000E+00
0.00000000E+00 0.37500000E+00 0.62500000E+00
0.12500000E+00 0.25000000E+00 0.62500000E+00
0.12500000E+00 0.37500000E+00 0.50000000E+00
0.00000000E+00 0.25000000E+00 0.75000000E+00
0.00000000E+00 0.37500000E+00 0.87500000E+00
0.12500000E+00 0.25000000E+00 0.87500000E+00
0.12500000E+00 0.37500000E+00 0.75000000E+00
0.00000000E+00 0.50000000E+00 0.00000000E+00
0.00000000E+00 0.62500000E+00 0.12500000E+00
0.12500000E+00 0.50000000E+00 0.12500000E+00
0.12500000E+00 0.62500000E+00 0.00000000E+00
0.00000000E+00 0.50000000E+00 0.25000000E+00
0.00000000E+00 0.62500000E+00 0.37500000E+00
0.12500000E+00 0.50000000E+00 0.37500000E+00
0.12500000E+00 0.62500000E+00 0.25000000E+00
0.00000000E+00 0.50000000E+00 0.50000000E+00
0.00000000E+00 0.62500000E+00 0.62500000E+00
0.12500000E+00 0.50000000E+00 0.62500000E+00
0.12500000E+00 0.62500000E+00 0.50000000E+00
0.00000000E+00 0.50000000E+00 0.75000000E+00
0.00000000E+00 0.62500000E+00 0.87500000E+00
0.12500000E+00 0.50000000E+00 0.87500000E+00
0.12500000E+00 0.62500000E+00 0.75000000E+00
0.00000000E+00 0.75000000E+00 0.00000000E+00
0.00000000E+00 0.87500000E+00 0.12500000E+00
0.12500000E+00 0.75000000E+00 0.12500000E+00
0.12500000E+00 0.87500000E+00 0.00000000E+00
0.00000000E+00 0.75000000E+00 0.25000000E+00
0.00000000E+00 0.87500000E+00 0.37500000E+00
0.12500000E+00 0.75000000E+00 0.37500000E+00
0.12500000E+00 0.87500000E+00 0.25000000E+00
0.00000000E+00 0.75000000E+00 0.50000000E+00
0.00000000E+00 0.87500000E+00 0.62500000E+00
0.12500000E+00 0.75000000E+00 0.62500000E+00
0.12500000E+00 0.87500000E+00 0.50000000E+00
0.00000000E+00 0.75000000E+00 0.75000000E+00
0.00000000E+00 0.87500000E+00 0.87500000E+00
0.12500000E+00 0.75000000E+00 0.87500000E+00
0.12500000E+00 0.87500000E+00 0.75000000E+00
0.25000000E+00 0.00000000E+00 0.00000000E+00
0.25000000E+00 0.12500000E+00 0.12500000E+00
0.37500000E+00 0.00000000E+00 0.12500000E+00
0.37500000E+00 0.12500000E+00 0.00000000E+00
0.25000000E+00 0.00000000E+00 0.25000000E+00
0.25000000E+00 0.12500000E+00 0.37500000E+00
0.37500000E+00 0.00000000E+00 0.37500000E+00
0.37500000E+00 0.12500000E+00 0.25000000E+00
0.25000000E+00 0.00000000E+00 0.50000000E+00
0.25000000E+00 0.12500000E+00 0.62500000E+00
0.37500000E+00 0.00000000E+00 0.62500000E+00
0.37500000E+00 0.12500000E+00 0.50000000E+00
0.25000000E+00 0.00000000E+00 0.75000000E+00
0.25000000E+00 0.12500000E+00 0.87500000E+00
0.37500000E+00 0.00000000E+00 0.87500000E+00
0.37500000E+00 0.12500000E+00 0.75000000E+00
0.25000000E+00 0.25000000E+00 0.00000000E+00
0.25000000E+00 0.37500000E+00 0.12500000E+00
0.37500000E+00 0.25000000E+00 0.12500000E+00
0.37500000E+00 0.37500000E+00 0.00000000E+00
0.25000000E+00 0.25000000E+00 0.25000000E+00
0.25000000E+00 0.37500000E+00 0.37500000E+00
0.37500000E+00 0.25000000E+00 0.37500000E+00
0.37500000E+00 0.37500000E+00 0.25000000E+00
0.25000000E+00 0.25000000E+00 0.50000000E+00
0.25000000E+00 0.37500000E+00 0.62500000E+00
0.37500000E+00 0.25000000E+00 0.62500000E+00
0.37500000E+00 0.37500000E+00 0.50000000E+00
0.25000000E+00 0.25000000E+00 0.75000000E+00
0.25000000E+00 0.37500000E+00 0.87500000E+00
0.37500000E+00 0.25000000E+00 0.87500000E+00
0.37500000E+00 0.37500000E+00 0.75000000E+00
0.25000000E+00 0.50000000E+00 0.00000000E+00
0.25000000E+00 0.62500000E+00 0.12500000E+00
0.37500000E+00 0.50000000E+00 0.12500000E+00
0.37500000E+00 0.62500000E+00 0.00000000E+00
0.25000000E+00 0.50000000E+00 0.25000000E+00
0.25000000E+00 0.62500000E+00 0.37500000E+00
0.37500000E+00 0.50000000E+00 0.37500000E+00
0.37500000E+00 0.62500000E+00 0.25000000E+00
0.25000000E+00 0.50000000E+00 0.50000000E+00
0.25000000E+00 0.62500000E+00 0.62500000E+00
0.37500000E+00 0.50000000E+00 0.62500000E+00
0.37500000E+00 0.62500000E+00 0.50000000E+00
0.25000000E+00 0.50000000E+00 0.75000000E+00
0.25000000E+00 0.62500000E+00 0.87500000E+00
0.37500000E+00 0.50000000E+00 0.87500000E+00
0.37500000E+00 0.62500000E+00 0.75000000E+00
0.25000000E+00 0.75000000E+00 0.00000000E+00
0.25000000E+00 0.87500000E+00 0.12500000E+00
0.37500000E+00 0.75000000E+00 0.12500000E+00
0.37500000E+00 0.87500000E+00 0.00000000E+00
0.25000000E+00 0.75000000E+00 0.25000000E+00
0.25000000E+00 0.87500000E+00 0.37500000E+00
0.37500000E+00 0.75000000E+00 0.37500000E+00
0.37500000E+00 0.87500000E+00 0.25000000E+00
0.25000000E+00 0.75000000E+00 0.50000000E+00
0.25000000E+00 0.87500000E+00 0.62500000E+00
0.37500000E+00 0.75000000E+00 0.62500000E+00
0.37500000E+00 0.87500000E+00 0.50000000E+00
0.25000000E+00 0.75000000E+00 0.75000000E+00
0.25000000E+00 0.87500000E+00 0.87500000E+00
0.37500000E+00 0.75000000E+00 0.87500000E+00
0.37500000E+00 0.87500000E+00 0.75000000E+00
0.50000000E+00 0.00000000E+00 0.00000000E+00
0.50000000E+00 0.12500000E+00 0.12500000E+00
0.62500000E+00 0.00000000E+00 0.12500000E+00
0.62500000E+00 0.12500000E+00 0.00000000E+00
0.50000000E+00 0.00000000E+00 0.25000000E+00
0.50000000E+00 0.12500000E+00 0.37500000E+00
0.62500000E+00 0.00000000E+00 0.37500000E+00
0.62500000E+00 0.12500000E+00 0.25000000E+00
0.50000000E+00 0.00000000E+00 0.50000000E+00
0.50000000E+00 0.12500000E+00 0.62500000E+00
0.62500000E+00 0.00000000E+00 0.62500000E+00
0.62500000E+00 0.12500000E+00 0.50000000E+00
0.50000000E+00 0.00000000E+00 0.75000000E+00
0.50000000E+00 0.12500000E+00 0.87500000E+00
0.62500000E+00 0.00000000E+00 0.87500000E+00
0.62500000E+00 0.12500000E+00 0.75000000E+00
0.50000000E+00 0.25000000E+00 0.00000000E+00
0.50000000E+00 0.37500000E+00 0.12500000E+00
0.62500000E+00 0.25000000E+00 0.12500000E+00
0.62500000E+00 0.37500000E+00 0.00000000E+00
0.50000000E+00 0.25000000E+00 0.25000000E+00
0.50000000E+00 0.37500000E+00 0.37500000E+00
0.62500000E+00 0.25000000E+00 0.37500000E+00
0.62500000E+00 0.37500000E+00 0.25000000E+00
0.50000000E+00 0.25000000E+00 0.50000000E+00
0.50000000E+00 0.37500000E+00 0.62500000E+00
0.62500000E+00 0.25000000E+00 0.62500000E+00
0.62500000E+00 0.37500000E+00 0.50000000E+00
0.50000000E+00 0.25000000E+00 0.75000000E+00
0.50000000E+00 0.37500000E+00 0.87500000E+00
0.62500000E+00 0.25000000E+00 0.87500000E+00
0.62500000E+00 0.37500000E+00 0.75000000E+00
0.50000000E+00 0.50000000E+00 0.00000000E+00
0.50000000E+00 0.62500000E+00 0.12500000E+00
0.62500000E+00 0.50000000E+00 0.12500000E+00
0.62500000E+00 0.62500000E+00 0.00000000E+00
0.50000000E+00 0.50000000E+00 0.25000000E+00
0.50000000E+00 0.62500000E+00 0.37500000E+00
0.62500000E+00 0.50000000E+00 0.37500000E+00
0.62500000E+00 0.62500000E+00 0.25000000E+00
0.50000000E+00 0.50000000E+00 0.50000000E+00
0.50000000E+00 0.62500000E+00 0.62500000E+00
0.62500000E+00 0.50000000E+00 0.62500000E+00
0.62500000E+00 0.62500000E+00 0.50000000E+00
0.50000000E+00 0.50000000E+00 0.75000000E+00
0.50000000E+00 0.62500000E+00 0.87500000E+00
0.62500000E+00 0.50000000E+00 0.87500000E+00
0.62500000E+00 0.62500000E+00 0.75000000E+00
0.50000000E+00 0.75000000E+00 0.00000000E+00
0.50000000E+00 0.87500000E+00 0.12500000E+00
0.62500000E+00 0.75000000E+00 0.12500000E+00
0.62500000E+00 0.87500000E+00 0.00000000E+00
0.50000000E+00 0.75000000E+00 0.25000000E+00
0.50000000E+00 0.87500000E+00 0.37500000E+00
0.62500000E+00 0.75000000E+00 0.37500000E+00
0.62500000E+00 0.87500000E+00 0.25000000E+00
0.50000000E+00 0.75000000E+00 0.50000000E+00
0.50000000E+00 0.87500000E+00 0.62500000E+00
0.62500000E+00 0.75000000E+00 0.62500000E+00
0.62500000E+00 0.87500000E+00 0.50000000E+00
0.50000000E+00 0.75000000E+00 0.75000000E+00
0.50000000E+00 0.87500000E+00 0.87500000E+00
0.62500000E+00 0.75000000E+00 0.87500000E+00
0.62500000E+00 0.87500000E+00 0.75000000E+00
0.75000000E+00 0.00000000E+00 0.00000000E+00
0.75000000E+00 0.12500000E+00 0.12500000E+00
0.87500000E+00 0.00000000E+00 0.12500000E+00
0.87500000E+00 0.12500000E+00 0.00000000E+00
0.75000000E+00 0.00000000E+00 0.25000000E+00
0.75000000E+00 0.12500000E+00 0.37500000E+00
0.87500000E+00 0.00000000E+00 0.37500000E+00
0.87500000E+00 0.12500000E+00 0.25000000E+00
0.75000000E+00 0.00000000E+00 0.50000000E+00
0.75000000E+00 0.12500000E+00 0.62500000E+00
0.87500000E+00 0.00000000E+00 0.62500000E+00
0.87500000E+00 0.12500000E+00 0.50000000E+00
0.75000000E+00 0.00000000E+00 0.75000000E+00
0.75000000E+00 0.12500000E+00 0.87500000E+00
0.87500000E+00 0.00000000E+00 0.87500000E+00
0.87500000E+00 0.12500000E+00 0.75000000E+00
0.75000000E+00 0.25000000E+00 0.00000000E+00
0.75000000E+00 0.37500000E+00 0.12500000E+00
0.87500000E+00 0.25000000E+00 0.12500000E+00
0.87500000E+00 0.37500000E+00 0.00000000E+00
0.75000000E+00 0.25000000E+00 0.25000000E+00
0.75000000E+00 0.37500000E+00 0.37500000E+00
0.87500000E+00 0.25000000E+00 0.37500000E+00
0.87500000E+00 0.37500000E+00 0.25000000E+00
0.75000000E+00 0.25000000E+00 0.50000000E+00
0.75000000E+00 0.37500000E+00 0.62500000E+00
0.87500000E+00 0.25000000E+00 0.62500000E+00
0.87500000E+00 0.37500000E+00 0.50000000E+00
0.75000000E+00 0.25000000E+00 0.75000000E+00
0.75000000E+00 0.37500000E+00 0.87500000E+00
0.87500000E+00 0.25000000E+00 0.87500000E+00
0.87500000E+00 0.37500000E+00 0.75000000E+00
0.75000000E+00 0.50000000E+00 0.00000000E+00
0.75000000E+00 0.62500000E+00 0.12500000E+00
0.87500000E+00 0.50000000E+00 0.12500000E+00
0.87500000E+00 0.62500000E+00 0.00000000E+00
0.75000000E+00 0.50000000E+00 0.25000000E+00
0.75000000E+00 0.62500000E+00 0.37500000E+00
0.87500000E+00 0.50000000E+00 0.37500000E+00
0.87500000E+00 0.62500000E+00 0.25000000E+00
0.75000000E+00 0.50000000E+00 0.50000000E+00
0.75000000E+00 0.62500000E+00 0.62500000E+00
0.87500000E+00 0.50000000E+00 0.62500000E+00
0.87500000E+00 0.62500000E+00 0.50000000E+00
0.75000000E+00 0.50000000E+00 0.75000000E+00
0.75000000E+00 0.62500000E+00 0.87500000E+00
0.87500000E+00 0.50000000E+00 0.87500000E+00
0.87500000E+00 0.62500000E+00 0.75000000E+00
0.75000000E+00 0.75000000E+00 0.00000000E+00
0.75000000E+00 0.87500000E+00 0.12500000E+00
0.87500000E+00 0.75000000E+00 0.12500000E+00
0.87500000E+00 0.87500000E+00 0.00000000E+00
0.75000000E+00 0.75000000E+00 0.25000000E+00
0.75000000E+00 0.87500000E+00 0.37500000E+00
0.87500000E+00 0.75000000E+00 0.37500000E+00
0.87500000E+00 0.87500000E+00 0.25000000E+00
0.75000000E+00 0.75000000E+00 0.50000000E+00
0.75000000E+00 0.87500000E+00 0.62500000E+00
0.87500000E+00 0.75000000E+00 0.62500000E+00
0.87500000E+00 0.87500000E+00 0.50000000E+00
0.75000000E+00 0.75000000E+00 0.75000000E+00
0.75000000E+00 0.87500000E+00 0.87500000E+00
0.87500000E+00 0.75000000E+00 0.87500000E+00
0.87500000E+00 0.87500000E+00 0.75000000E+00
pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pw_std_psp8"
pseudos "Al.psp8"
##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [NCPU_32]
#%% files_to_test =
#%% tmoldyn_06_MPI32.abo, tolnlines = 0, tolabs = 1.100e-03, tolrel = 3.000e-03
#%% [paral_info]
#%% nprocs_to_test = 32
#%% max_nprocs=32
#%% [extra_info]
#%% authors = J. Bieder
#%% keywords =
#%% description = Molecular dynamics for Al
#%%<END TEST_INFO>
Reference in New Issue View Git Blame Copy Permalink