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paral_kgb 1
npband 16
npfft 1
ecut 750 eV
pawecutdg 2000 eV
ngkpt 4 4 4
occopt 7
tsmear 0.01
tolvrs 1.0d-10
acell 3*5.6903014761756712 Angstrom
rprim
1 0 0
0 1 0
0 0 1
ntypat 2
znucl 11 17
natom 8
typat 1 1 1 1 2 2 2 2
xred
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.5000000000000000
chkprim 0
|
