mirror of https://github.com/abinit/abinit.git
71 lines
1.6 KiB
Plaintext
71 lines
1.6 KiB
Plaintext
# Input for PAW3 tutorial
|
|
# Mg - hexagonal structure - metallic bulk
|
|
|
|
#-------------------------------------------------------------------------------
|
|
#Directories and files
|
|
|
|
pseudos="Mg.LDA-PW-paw.xml"
|
|
|
|
pp_dirpath="../"
|
|
outdata_prefix="outputs/ab_Mg_equi_o"
|
|
tmpdata_prefix="outputs/ab_Mg_equi"
|
|
|
|
|
|
#-------------------------------------------------------------------------------
|
|
#Define the different datasets
|
|
|
|
ndtset 7 # 7 datasets
|
|
acell: 3*0.94 Bohr # The starting values of the cell parameters
|
|
acell+ 3*0.02 Bohr # The increment of acell from one dataset to the other
|
|
|
|
|
|
#-------------------------------------------------------------------------------
|
|
#Convergence parameters
|
|
|
|
#Cutoff variables
|
|
ecut 15.0
|
|
pawecutdg 110.0
|
|
ecutsm 0.5
|
|
|
|
#Definition of the k-point grid
|
|
chksymbreak 0
|
|
kptopt 1
|
|
nshiftk 1
|
|
shiftk 0.0 0.0 0.5
|
|
ngkpt 10 10 10
|
|
|
|
#Bands and occupations
|
|
nband 25
|
|
nbdbuf 5
|
|
|
|
#Parameters for metals
|
|
tsmear 0.4109804423E-02
|
|
occopt 7
|
|
|
|
#SCF cycle parameters
|
|
tolvrs 1.0d-14
|
|
nstep 150
|
|
|
|
|
|
#-------------------------------------------------------------------------------
|
|
#Definition of the Unit cell
|
|
|
|
#Definition of the unit cell
|
|
acell 3*1.
|
|
rprim
|
|
6.0646414 0.0000000 0.0000000
|
|
3.0323207 5.2521335 0.0000000
|
|
0.0000000 0.0000000 9.8460968
|
|
|
|
#Definition of the atom types
|
|
ntypat 1 # One tom type
|
|
znucl 12 # Magnesium
|
|
|
|
#Definition of the atoms
|
|
natom 2 # 2 atoms per cell
|
|
typat 1 1 # each of type carbon
|
|
xred # This keyword indicates that the location of the atoms
|
|
# will follow, one triplet of number for each atom
|
|
1/3 1/3 1/4
|
|
2/3 2/3 3/4
|