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silicon_TB09.abi
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silicon_TB09.abi
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##############################################
##### SECTION: basic
###############################################
ngkpt 3 3 3
kptopt 1
iomode 3
nshiftk 1
shiftk 0.0 0.0 0.0
nband 8
ecut 50
# ecut 15
tolvrs 1e-14
nsppol 1
usekden 1 # Since we want meta-GGA
ixc -012208 # mgga_x_tb09 + lda_c_pw
xc_tb09_c 1.064878 # Parameter determined from previous run
nstep 100
chkprim 0 # Allow non-primitive cells
occopt 1
pseudos "Si-q4-pbe.abinit.hgh"
output_file "silicon_TB09.abo"
##############################################
##### SECTION: paral
###############################################
paral_kgb 0
##############################################
##### STRUCTURE
###############################################
natom 2
ntypat 1
typat
1 1
znucl 14
xcart
1.28289266761047 1.28289266761047 1.28289266761047
-1.28289266761047 -1.28289266761047 -1.28289266761047
acell
1.00000000000000 1.00000000000000 1.00000000000000 Angstrom
rprim
0.00000000000000 2.71551025319566 2.71551025319566
2.71551025319566 0.00000000000000 2.71551025319566
2.71551025319566 2.71551025319566 0.00000000000000