mirror of https://github.com/abinit/abinit.git
85 lines
2.0 KiB
Plaintext
85 lines
2.0 KiB
Plaintext
# Ytterbium, one atom per primitive cell, fcc structure
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# test of ddk for l=3, compute derivative of eigenenergy
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# Warning : completely unphysical, as yb is treated as an insulator
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# with a crazy cut-off, and only 2 k points
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ndtset 3
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#For most datasets
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nkpt 2
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kpt 3*0.25
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0.25 0.5 0.5
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wtk 1 3
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#Dataset 1
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prtden1 1
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tolwfr1 1.0d-21
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nstep1 30
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#Dataset 2
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getden2 1
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iscf2 -2
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nkpt2 3
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nstep2 15
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kpt2 0.2500 0.2500 0.2500
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0.251 0.251 0.251
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0.253 0.253 0.253
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#Dataset 3
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rfelfd3 2
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rfdir3 1 0 0
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getwfk3 1
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getddk3 3 ! This is needed for the localisation tensor
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nstep3 1
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iscf3 -3
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#Common data
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acell 3*10.000
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dielng 0.8
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ecut 4.5
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enunit 2
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kptopt 0
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natom 1
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nband 10
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occopt 7
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tolwfr 1.0d-14
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typat 1
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xred 3*0.00d0
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znucl 70.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/70yb.pspnc"
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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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#%% t09.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% FCC Yb (1 atom per unit cell),
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#%% using a l=3 psp with s local part.
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#%% Crazy cut-off and number of k points.
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#%% Shows that the derivative of the eigenenergies
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#%% with respect to the wavevector can be obtained
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#%% both by finite differences and analytical means
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#%% (from a preliminary computation in the
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#%% treatment of the ddk perturbation).
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#%% For the (0.25,0.25,0.25) k point,
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#%% the tenth band eigenvalue is -3.01209 eV.
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#%% Going to the (0.251,0.251,0.251) k point
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#%% it becomes -3.00562 eV, with finite-difference
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#%% estimation of the derivative with respect
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#%% to ONE wavevector change (all three
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#%% components changed) being 0.00647 eV/0.001/3=2.157 eV
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#%% This value is unchanged when using the
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#%% data at the (0.253,0.253,0.253) k point.
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#%% The analytical value is 2.15566 eV.
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#%%<END TEST_INFO>
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