mirror of https://github.com/abinit/abinit.git
152 lines
4.2 KiB
Plaintext
152 lines
4.2 KiB
Plaintext
# C in diamond structure.
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ndtset 48 udtset 8 6
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iqpt:? 1 # Index of the first q-point of this file (useful if you split your
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# input files
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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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ngqpt 2 2 2 # Should be converged upon
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qptopt 3
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nshiftq 1
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shiftq 0.0 0.0 0.0
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# Ground state density
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iqpt+? 1
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tolvrs?1 1.0d-8 # Underconverged : tolvrs 1.0d-18 should be used for converged results
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# Non self-consistent calculation following high sym k path
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getden?2 -1
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iscf?2 -2
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getwfk?2 -1
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nstep?2 50
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tolwfr?2 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results
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kptopt?2 -9
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ndivsm?2 5
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kptbounds?2
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1/2 0.0 0.0 # L
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0.0 0.0 0.0 # Gamma
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0.0 1/2 1/2 # X
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1/4 1/2 3/4 # W
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3/8 3/8 3/4 # K
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1/2 1/2 1/2 # L
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1/4 1/2 3/4 # W
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1/2 1/2 1.0 # X
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3/8 3/8 3/4 # K
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0.0 0.0 0.0 # Gamma
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# Non self-consistent calculation with an arbitrary q point
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getden?3 -2
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getwfk?3 -2
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iscf?3 -2
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nqpt?3 1
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nbdbuf?3 2
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tolwfr?3 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results
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kptopt?3 1
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# Computation at q
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getwfk?4 -3
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getwfq?4 -1
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nqpt?4 1
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ieig2rf?4 5 # Static eigenvalues corrections using DFPT (Sternheimer)
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smdelta?4 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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nbdbuf?4 2 # 2 buffer bands. RF converges much faster.
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rfphon?4 1 # Do phonon response
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tolwfr?4 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results
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kptopt?4 3
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# Non self-consistent calculation following high sym k path
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nqpt?5 1
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getden?5 -4
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iscf?5 -2
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get1den?5 -1
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getwfk?5 -3
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nbdbuf?5 2 # 2 buffer bands. RF converges much faster.
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nstep?5 1 # We do not want mixing (self-consistent)
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tolwfr?5 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results
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kptopt?5 -9
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ndivsm?5 5
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kptbounds?5
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1/2 0.0 0.0 # L
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0.0 0.0 0.0 # Gamma
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0.0 1/2 1/2 # X
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1/4 1/2 3/4 # W
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3/8 3/8 3/4 # K
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1/2 1/2 1/2 # L
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1/4 1/2 3/4 # W
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1/2 1/2 1.0 # X
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3/8 3/8 3/4 # K
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0.0 0.0 0.0 # Gamma
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# Computation at an other q point
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nqpt?6 1
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getden?6 -5
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get1den?6 -2
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getwfk?6 -4
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getwfq?6 -1
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tolwfr?6 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results
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nbdbuf?6 2 # 2 buffer bands. RF converges much faster.
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#ieig2rf?6 1
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ieig2rf?6 5
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smdelta?6 1
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rfphon?6 1
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rfatpol?6 1 2
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rfdir?6 1 1 1
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iscf?6 -2
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kptopt?6 -9
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ndivsm?6 5
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kptbounds?6
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1/2 0.0 0.0 # L
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0.0 0.0 0.0 # Gamma
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0.0 1/2 1/2 # X
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1/4 1/2 3/4 # W
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3/8 3/8 3/4 # K
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1/2 1/2 1/2 # L
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1/4 1/2 3/4 # W
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1/2 1/2 1.0 # X
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3/8 3/8 3/4 # K
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0.0 0.0 0.0 # Gamma
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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. Symmetries are not yet in production.
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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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#%% exclude_builders = [^s][^c][^o].*
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#%% [files]
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#%% files_to_test =
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#%% teph_tdep_legacy_4.abo, tolnlines= 1000, tolabs= 0.002, tolrel= 1.0e-03
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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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