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dft_tools/test/plovasp/proj_group/two_site/LOCPROJ
Oleg E. Peil 8b6ec2df6c Fixed test case 'two_site' and added example 'two_site'
The test case 'two_site' can now be remade using the example
'two_site'.
2016-03-24 21:37:20 +01:00

3085 lines
136 KiB
Plaintext

1 8 32 10 6.8338870 # of spin, # of k-points, # of bands, # of proj
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxy
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dyz
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dz2
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxz
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dx2-y2
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 Hydrogen-like : dxy
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 Hydrogen-like : dyz
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 Hydrogen-like : dz2
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 Hydrogen-like : dxz
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 Hydrogen-like : dx2-y2
orbital 1 1 1 -31.7733783584 1.0000000000
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orbital 1 1 2 -31.7727040807 1.0000000000
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orbital 1 1 3 -31.7694298015 1.0000000000
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orbital 1 1 5 -31.1431793323 1.0000000000
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orbital 1 1 9 2.8612880830 1.0000000000
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orbital 1 1 10 6.2840766190 1.0000000000
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orbital 1 1 21 22.8846853780 0.0000000000
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