mirror of https://github.com/abinit/abinit.git
73 lines
2.5 KiB
Plaintext
73 lines
2.5 KiB
Plaintext
# C in diamond structure.
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ndtset 3
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elph2_imagden 0.1 eV # Imaginary shift of the denominator of the sum-over-states
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# in the perturbation denominator. Usual value is 0.1 eV to reproduce
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# experimental broadening at 300K. Increasing the value help the
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# convergence with respect to the number of q-points.
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ngkpt 2 2 2 # Underconverged : k-grid should be at least 4x4x4 for diamond to be converged.
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nshiftk 1
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shiftk 0.0 0.0 0.0
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iomode 3 # To make sure that teph_tdep_legacy_1o_DS3_EIGR2D.nc is produced
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# Ground state density
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tolvrs1 1.0d-8 # Underconverged : tolvrs 1.0d-18 should be used for converged results
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# Non self-consistent calculation with an arbitrary q point (here Gamma)
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getden2 1
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iscf2 -2
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nqpt2 1
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qpt2 0.0 0.0 0.0
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nbdbuf2 2
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tolwfr2 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results
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# Computation at Gamma
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getwfk3 1
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getwfq3 2
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nqpt3 1
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qpt3 0.0 0.0 0.0 # Calculation at Gamma
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ieig2rf3 5 # Static eigenvalues corrections using DFPT (Sternheimer)
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smdelta3 1 # Flag required to produce the _EIGI2D used to
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# compute the lifetime of electronic levels.
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# smdelta = 1 ==> Fermi-Dirac smearing.
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nbdbuf3 2 # 2 buffer bands. RF converges much faster.
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rfphon3 1 # Do phonon response
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tolwfr3 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results
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# Cell dependent parameters
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acell 3*6.675
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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nsym 1 # Disable symmetries. K-point symmetries are not yet working.
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kptopt 3 # Disable TR symmetry
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natom 2
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typat 1 1
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xred 3*0.0 3*0.25
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nband 12
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ntypat 1
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znucl 6
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diemac 6
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ecut 37
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enunit 2
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istwfk *1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/C.psp8"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = teph_tdep_legacy_1.abi, teph_tdep_legacy_5.abi
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#%% [files]
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#%% files_to_test =
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#%% teph_tdep_legacy_1.abo, tolnlines= 20, tolabs= 5.000e-05, tolrel= 5.000e-04, fld_options=-medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = S. Ponc\'e
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#%% keywords = NC, DFPT, EPH_OLD
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#%% description = Temperature dependence calculation of diamond.
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#%%<END TEST_INFO>
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