mirror of https://github.com/abinit/abinit.git
88 lines
1.8 KiB
Plaintext
88 lines
1.8 KiB
Plaintext
# Li compressed simple cubic, metallic.
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# Large smearing width
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ndtset 4
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# Defaults for phonon calculations
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nqpt 1
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rfphon 1
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rfdir 0 1 0
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#DATASET 1 : SC run with 4 kpoints
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getwfk1 0
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nqpt1 0
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rfphon1 0
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kptopt1 1
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tolwfr1 1.0d-22
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#DATASET 2 : RF at Gamma
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qpt2 0.0d0 0.0d0 0.0d0
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rfphon2 1
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toldfe2 1.0d-10
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#DATASET 3 : RF at 1/2 0 0
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qpt3 0.5d0 0.0d0 0.0d0
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rfphon3 1
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toldfe3 1.0d-10
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#DATASET 4 : RF at 1/4 0 0
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qpt4 0.25d0 0.0d0 0.0d0
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rfphon4 1
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toldfe4 1.0d-10
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common data
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acell 3*4.90
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ntypat 1
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znucl 3.0
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natom 1
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typat 1
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xred 0.0 0.0 0.0
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nstep 20
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ecut 5.0
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nband 3
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nbdbuf 1
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getwfk 1
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kptopt 3
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occopt 7
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tsmear 0.04
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ngkpt 4 4 4
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shiftk
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0.5 0.5 0.5
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/3li.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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#%% t92.abo, tolnlines = 2, tolabs = 1.10e-09, tolrel = 2.000e-04, fld_options =
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% keywords = NC, DFPT
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#%% authors = Unknown
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#%% description =
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#%% Li, simple cubic, to test accurately RF in the metallic case.
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#%% With non-linear XC core correction.
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#%% The total energy of the 1-atom cell is -.29350020247929 Ha
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#%% The 2DTE with respect to a q(0 0 0) phonon is 1.557063518d-7 .
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#%% The 2DTE with respect to a transverse q(1/2 0 0) phonon
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#%% is -0.1426599618 Ha. The 2DTE with respect to a transverse
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#%% q(1/4 0 0) phonon is -0.6978404630E-01 Ha.
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#%%<END TEST_INFO>
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