Commit 502dd5aa authored by Doak, Peter W's avatar Doak, Peter W
Browse files

using an example that doesn't kill DAV

parent 6fc18c45
ISTART=0
ICHARG=2
System = rutile
ISTART = 0
ICHARG = 2
PREC = Normal
ENCUT = 400
ISPIN = 1
PREC=Normal
ENCUT=300
EDIFF = 1.0E-6
NPAR = 2
ISMEAR = 0
SIGMA = 0.05
ALGO = fast
LWAVE=.FALSE.
LCHARG=.FALSE.
ISPIN=2
NPAR=2
MAGMOM=5.0
ISMEAR=-5
NELMIN=5
NELM=100
ALGO=fast
EDIFF=1.0E-6
#ISIF=0
#IBRION=1
#NSW=20
K-Points
0
Monkhost Pack
6 6 6
0 0 0
Monkhorst Pack
0
Monkhorst Pack
2 2 4
0 0 0
bcc
1.00
1.419043 1.419043 -1.419043
-1.419043 1.419043 1.419043
1.419043 -1.419043 1.419043
1
rutile
1.00000000000000
4.6141111683276685 -0.0000851721276198 0.0000002019917788
-0.0000851789631610 4.6140906854809502 -0.0000091242339639
0.0000003200589885 -0.0000059595312348 2.9548526486850579
2 4
Direct
0.000000 0.000000 0.000000
0.0000034520543235 -0.0000014724324502 0.0000032084224203
0.5000010626978947 0.4999993392777680 0.4999983215016295
0.3032103822362655 0.3032057465535070 0.0000006518544110
0.1968017035657292 0.8031902574943331 0.5000001129072346
0.6967877870764090 0.6967961380735560 0.0000017091472324
0.8031956123693781 0.1968099910332859 0.4999959961670723
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
This diff is collapsed.
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