mirror of https://github.com/abinit/abinit.git
82 lines
1.8 KiB
Plaintext
82 lines
1.8 KiB
Plaintext
# He atom in LDA
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ndtset 3
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#DATASET 1
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shiftk1 0.5 0.5 0.5
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prtden1 1
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#DATASET 2
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getden2 1
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getwfk2 1
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shiftk2 0.0 0.0 0.0
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iscf2 -3
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prtdos2 2
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#DATASET 3
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getden3 1
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getwfk3 1
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shiftk3 0.0 0.0 0.0
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iscf3 -3
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prtdos3 3
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iatsph3 1
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ratsph3 2.0
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#Common input variables
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acell 3*5
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diemac 1.0d0
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diemix 0.5d0
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ecut 25
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kptopt 1
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ngkpt 2 2 2
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nshiftk 1
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natom 1
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nband 1
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nline 3
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nstep 10
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ntypat 1
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occopt 1
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occ 2.0
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tolwfr 1.0d-14
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typat 1
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znucl 2
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xred 3*0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "2he_ca_30t.psp"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t35.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00;
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#%% t35o_DS2_DOS, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00;
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#%% t35o_DS3_DOS_AT0001, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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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 =
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#%% description =
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#%% One He atom in a big simple cubic box
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#%% Compute the DOS using the tetrahedron method.
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#%% Also compute the partial DOS.
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#%% There is a quite surprising feature of this very simple DOS,
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#%% that might seem to be due to a bug, but is NOT one.
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#%% Indeed, the obtained DOS is not continuous (vizualize the result
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#%% of DATASET 2): at two energies, there is a small, but sizeable
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#%% jump. This feature is associated with a rather sparse sampling
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#%% of the Brillouin zone. Indeed, some of the tetrahedra have
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#%% three corners with perfectly identical energies. Such
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#%% a set of corners belong to two different tetrahedra.
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#%% If there is not an equal slope of energy when moving away from
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#%% each sides of the triangles, in the different tetrahedra,
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#%% the DOS is discontinuous at the energy of the three shared corners.
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#%% (explanation found by M. Verstraete)
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#%%<END TEST_INFO>
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