mirror of https://github.com/abinit/abinit.git
43 lines
1.5 KiB
Plaintext
43 lines
1.5 KiB
Plaintext
t04o_DEN
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0
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2
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t04o_VHA
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0
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2
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t04o_VHXC
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0
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2
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t04o_POT
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0
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0
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = cut3d
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#%% test_chain = t04.abi, t05.abi
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#%% [files]
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#%% files_to_test =
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#%% t05.stdout, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = MINIMAL
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#%% description =
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#%% Hydrogen dimer in a big cell.
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#%% Read the previously generated files, and analyze them separately, as well as jointly.
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#%% Remarkable values of the separate analysis :
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#%% - the integral of the charge density over the volume of the unit cell is 2.0
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#%% - the mean of the Hartree potential vanishes (G=0) component
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#%% - the mean of the Kohn-Sham and XC potentials are the same (as their difference would come from non-zero G=0
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#%% contributions from the local potential and Hartree potential), that is
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#%% Sum of values, mean, mean times cell volume= -6.859211E+03 -5.292601E-02 -7.938901E+01
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#%% - the mean of the XC potential -5.292601E-02 is in perfect agreement with the one from the previous run.
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#%% Remarkable values of the joint analysis :
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#%% - the integral of the product of charge density and Hartree potential over the volume of the unit cell is
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#%% 1.610148E+00, correctly twice the Hartree energy.
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#%% - the integral of the product of charge density and Kohn-Sham potential over the volume of the unit cell is
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#%% -1.757312E+00, correctly, the difference between the band energy and kinetic energy.
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#%%<END TEST_INFO>
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