mirror of https://github.com/abinit/abinit.git
70 lines
1.9 KiB
Plaintext
70 lines
1.9 KiB
Plaintext
# Oxygen molecule, treated with varying occupation numbers, with LDA.
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ndtset 5
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rfatpol 1 1
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rfdir 0 0 1
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#GS
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xred1 0.0 0.0 0.1155 0.0 0.0 -0.1155
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xred2 0.0 0.0 0.11545 0.0 0.0 -0.1155
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xred3 0.0 0.0 0.11555 0.0 0.0 -0.1155
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tolwfr1 1.d-22 tolwfr2 1.d-22 tolwfr3 1.d-22
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nstep1 30 nstep2 15 nstep3 15
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nsym1 1 nsym2 1 nsym3 1
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getwfk1 0
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#RF
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rfphon4 1
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nqpt4 1 qpt4 0.0 0.0 0.0
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tolvrs4 1.d-10
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#RF
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rfphon5 1
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nqpt5 1 qpt5 0.0 0.0 0.0
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tolvrs5 1.d-10
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frzfermi5 1
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#Common data
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acell 6.5 6.5 9.
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rprim 1 0 0 0 1 0 0 0 1
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xred 0.0 0.0 0.1155 0.0 0.0 -0.1155
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diemac 1. diemix 0.33333d0
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ecut 13. pawecutdg 30.
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kptopt 0 kpt 3*0.0
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ntypat 1 typat 1 1 znucl 8.0
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natom 2 nband 12
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nkpt 1 wtk 1
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occopt 7 tsmear 0.02
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nstep 30 getwfk 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "8o_hard.paw"
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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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#%% t89.abo, tolnlines = 10, tolabs = 1.1e-4, tolrel = 8.0e-3, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW, DFPT
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#%% description =
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#%% Computation of phonons frequencies for metallic occupations at q=0 0 0 within PAW
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#%% O2 (nsppol=1); this test is directly inspired by test v3#75.
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#%% In datasets 1-3, one computes the total energy and forces, without symmetries,
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#%% as it should be for accurate finite-difference tests.
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#%% From the reduced gradients with respect to displacements, one can deduce
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#%% a 2DTE of 149.9614 Ha.
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#%% In dataset 4, RF is computed with the Fermi energy correction,
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#%% and the agreement with finite-differences of datasets 1 and 3
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#%% is good : one gets 149.9612 Ha.
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#%% In dataset 5, RF is computed with frozen Fermi energy and the disagreement with
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#%% finite-differences of datasets 1 and 3 is large: one gets 124.9787 Ha.
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#%% topics = DFPT
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#%%<END TEST_INFO>
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