File: h2o.molec.in

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abinit 7.8.2-2
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file content (25 lines) | stat: -rw-r--r-- 462 bytes parent folder | download 
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diemac 2.0

natfix 1
iatfix 3 

nsym 1
nband 6 occopt 0 occ 2 2 2 2 0 0

pawovlp 20
ionmov 2
ntime 50
tolmxf 5.0d-4
toldff 5.0d-5

iscf 17
ecut 20
pawecutdg 40.0
nstep 50
natom 3 ntypat 2 typat 2*1 1*2
znucl 1 8
    xcart     0.0000000000E+00  1.1539459530E+00 -1.4632821670E+00
              0.0000000000E+00  1.1539459530E+00  1.4632821670E+00
              0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
acell 3*20.0
kptopt 1 kptrlatt 1 0 0 0 1 0 0 0 1