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Co(0001)-H2OÌåϵ
--------------------
KPOINTS
--------------------
Automatic generation
0
Monkhorst-Pack
3 3 1
0 0 0
--------------
POSCAR
--------------
Co-H2O
1.0
        5.0378999710         0.0000000000         0.0000000000
        2.5189499855         4.3629493566         0.0000000000
        0.0000000000         0.0000000000        20.8843994141
   Co    O    H
   16    1    2
Selective dynamics
Direct
     0.166669995         0.166669995         0.000000000   F  F  F
     0.166669995         0.166669995         0.187840000   T  T  T
     0.333330005         0.333330005         0.093920000   F  F  F
     0.333330005         0.333330005         0.281760007   T  T  T
     0.666670024         0.166669995         0.000000000   F  F  F
     0.666670024         0.166669995         0.187840000   T  T  T
-------------------------
IINCAR
--------------------------
SYSTEM=Co-H2O
ISTART=0
ICHARG=2
ISMEAR=1
SIGMA=0.1
ENCUT=400
EDIFF=1E-4
EDIFFG=-0.05
NSW=200
PREC=Medium
POTIM=0.5
GGA=RP
LREAL=Auto
IBRION=2
ISPIN=2
VOSKOWN=1
ISIF=2
--------------------------
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2Â¥: Originally posted by jpchou at 2014-09-26 19:32:12
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