mirror of https://github.com/abinit/abinit.git
77 lines
2.1 KiB
Plaintext
77 lines
2.1 KiB
Plaintext
# Al normal fcc structure for test of metal strain perturbation
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ndtset 2
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# Set 1 : initial self-consistency
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kptopt1 1
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tolvrs1 1.0d-18
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# Set 2 : response-function strain calculation
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getwfk2 -1
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kptopt2 2
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nqpt2 1
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qpt2 0 0 0
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rfdir2 1 0 0
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rfstrs2 3
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tolvrs2 1.0d-12
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# common input data
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acell 3*7.60
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ecut 6.0
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ecutsm 0.0
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natom 1
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nband 8
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ngkpt 2 2 2
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nshiftk 4
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nstep 50
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ntypat 1
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occopt 3
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prtvol 10
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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shiftk 0.0 0.0 0.5
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0.0 0.5 0.0
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0.5 0.0 0.0
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0.5 0.5 0.5
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tsmear 0.04
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typat 1
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xred 0.0 0.0 0.0
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znucl 13
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/13al.pspgth"
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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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#%% t64.abo, tolnlines = 3, tolabs = 1.100e-09, tolrel = 5.0e-04
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = D. R. Hamann
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#%% keywords = NC, DFPT
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#%% description =
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#%% Test of the strain perturbation for metals.
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#%% Al in the standard fcc structure using the gth potential.
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#%% An issue with metals is that the fermi energy has a non-zero
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#%% derivative wrt at least some of the strain perturbations.
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#%% Modifications of the "active space" content restored to the
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#%% first-order wavefunction (in vtowfk3.f) were implemented to
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#%% reflect the resulting strain contributions. The fermi energy
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#%% derivative (itself a 1st-order quantity) depends on the self-
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#%% consistent first-order potential, and thus plays a role in the
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#%% response-function self-consistency loop. As of 4.4.x, a new
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#%% treatment of the first-order fermi energy significantly improves
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#%% the rate of convergence and allows all self-consistency algorithms.
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#%% The results here are in very good agreement with numerical derivatives
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#%% of ground state calculations with the same input parameters. However,
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#%% the kpt sample is far from converged and completely inadequate for
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#%% real calculations.
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#%%<END TEST_INFO>
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