mirror of
https://github.com/triqs/dft_tools
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Cleaned up example 'simple'
This commit is contained in:
Oleg E. Peil
parent
428232a27f
commit
a347360302
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@ -1 +1,7 @@
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vasp.*
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*
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!example.cfg
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!INCAR
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!KPOINTS
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!POSCAR
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!POTCAR
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!conv_example.py
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@ -1,507 +0,0 @@
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1 1 0 1
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0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.4000000E-15
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1.000000000000000E-004
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CAR
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unknown system
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13.00000000 -2.00000000 501 7.60874112 1.00000000
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-2.000 0.0000E+00 0.6000E+01
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
8.890 0.3219E+01 0.1508E+02
|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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|
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|
||||
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|
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|
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|
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|
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12.040 0.2093E+00 0.1770E+02
|
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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12.790 0.1419E+00 0.1783E+02
|
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|
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|
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|
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|
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12.940 0.1300E+00 0.1785E+02
|
||||
12.970 0.1277E+00 0.1786E+02
|
||||
13.000 0.1254E+00 0.1786E+02
|
||||
|
|
@ -1,278 +0,0 @@
|
|||
1 1 1 1
|
||||
0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.4000000E-15
|
||||
1.000000000000000E-004
|
||||
CAR
|
||||
unknown system
|
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11 8 32
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|
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0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00
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0.5000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00
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|
||||
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|
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32 81.860817 0.000000
|
||||
|
||||
0.0000000E+00 0.5000000E+00 0.0000000E+00 0.1250000E+00
|
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1 -31.933793 1.000000
|
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|
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3 -31.002789 1.000000
|
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|
||||
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|
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|
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|
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|
||||
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|
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|
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|
||||
0.5000000E+00 0.5000000E+00 0.0000000E+00 0.1250000E+00
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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32 81.882467 0.000000
|
||||
|
||||
0.0000000E+00 0.0000000E+00 0.5000000E+00 0.1250000E+00
|
||||
1 -31.874707 1.000000
|
||||
2 -31.310174 1.000000
|
||||
3 -31.027669 1.000000
|
||||
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|
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5 4.801511 1.000000
|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
|
||||
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|
||||
|
||||
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|
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|
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|
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||||
|
||||
k-point: 6 spin: 1
|
||||
|
||||
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|
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|
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|
||||
|
||||
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|
||||
|
||||
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|
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|
||||
|
||||
k-point: 8 spin: 1
|
||||
|
||||
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|
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|
||||
21 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000001 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
22 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
23 0.0000209 -0.0000080 0.0001095 -0.0000418 0.0001097 -0.0000418 -0.0000001 0.0000000 -0.0002293 0.0000874
|
||||
24 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||||
25 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
26 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
27 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||||
28 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
29 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||||
30 -0.0000001 0.0000000 -0.0000518 0.0000198 0.0000518 -0.0000198 0.0000061 -0.0000023 0.0000001 -0.0000000
|
||||
31 0.0000000 -0.0000000 0.0000595 -0.0000227 -0.0000580 0.0000221 0.0002120 -0.0000808 0.0000004 -0.0000002
|
||||
32 -0.0000108 0.0000041 -0.0001899 0.0000724 -0.0001903 0.0000726 0.0000008 -0.0000003 -0.0000909 0.0000347
|
||||
|
||||
|
|
@ -1 +0,0 @@
|
|||
PYTHONPATH=../../python:../../c:$PYTHONPATH pytriqs $@
|
||||
Loading…
Reference in New Issue
Block a user