File: tio2.rutile.in

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abinit 7.8.2-2
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file content (22 lines) | stat: -rw-r--r-- 516 bytes parent folder | download 
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pawovlp 20
iscf 17
ecut 25
pawecutdg 50

ndtset 10
acell: 8.28 8.28 5.33 acell* 3*1.01
nband 30
occopt 7 tsmear 5.0d-3
znucl 22 8
natom 6 ntypat 2 typat 2*1 4*2 
kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 4
nshiftk 1
shiftk 0.5 0.5 0.5
nstep 50
toldfe   1.0d-8
xred    0.00000000  0.00000000  0.00000000  
        0.50000000  0.50000000  0.50000000 
        0.30530000  0.30530000  0.00000000 
       -0.30530000 -0.30530000  0.00000000
        0.80530000  0.19470000  0.50000000 
        0.19470000  0.80530000  0.50000000