mirror of https://github.com/abinit/abinit.git
90 lines
2.6 KiB
Plaintext
90 lines
2.6 KiB
Plaintext
# C in diamond structure; 2x2x2 FCC special point grid; low ecut.
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ndtset 2
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#Dataset 1 : ground state density
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nqpt1 0
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ieig2rf1 0
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smdelta1 0
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rfphon1 0
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getwfk1 0 # Use GS wave functions from dataset1
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nqpt 1
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ieig2rf 1
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elph2_imagden 0.1 eV
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#elph2_imagden 0.0 # This is to reproduce results that established the correctness of the Fan+DDW
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# by comparision with finite-differences
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bdeigrf 8
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smdelta 1
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getwfk 1 # Use GS wave functions from dataset1
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kptopt 3 # Need full k-point set for finite-Q response
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rfphon 1 # Do phonon response
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rfatpol 1 2 # Treat displacements of all atoms
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rfdir 1 1 1 # Do all directions (symmetry will be used)
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#Dataset 2-5 : phonon frequencies and band corrections
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qpt2 0.0 0.0 0.0
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#Size-dependent parameters
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acell 3*6.65
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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natom 2
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typat 1 1
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xred 3*0.00d0 3*0.25d0
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nband 8
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.0 0.0 0.0
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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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# Miscellaneous
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ntypat 1
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znucl 6
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diemac 6.0d0
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ecut 15
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#ecut 20 # This is to reproduce results that established the correctness of the Fan+DDW
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# by comparison with finite-differences
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enunit 2
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nstep 30
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nsym 1
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tolwfr 1.0d-16
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paral_kgb 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.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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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4, 10
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#%% max_nprocs = 10
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#%% [NCPU_1]
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#%% files_to_test = t59_MPI1.abo, tolnlines= 3, tolabs= 1.1e-6, tolrel= 3.0e-4
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#%% [NCPU_2]
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#%% files_to_test = t59_MPI2.abo, tolnlines= 3, tolabs= 1.1e-6, tolrel= 3.0e-4
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#%% [NCPU_4]
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#%% files_to_test = t59_MPI4.abo, tolnlines= 3, tolabs= 2.0e-6, tolrel= 3.0e-4
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#%% [NCPU_10]
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#%% files_to_test = t59_MPI10.abo, tolnlines= 9, tolabs= 2.0e-6, tolrel= 3.0e-4
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#%% [extra_info]
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#%% keywords = NC, DFPT, EPH_OLD
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#%% authors = Unknown
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#%% description =
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#%% Calculation of the electron-phonon band structure renormalisation for Diamond,
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#%% due to the phonon at the Gamma point.
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#%% The computation with ecut=20 Ha and elph2_imagden 0.0 gives 24.482 meV for the
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#%% HOMO shift at Gamma, while the finite-difference of phonon frequencies
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#%% gives 28.975 meV, in excellent agreement with frozen-phonon changes of HOMO eigenenergy.
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#%% The difference is due to the Non-Site-Diagonal Debye-Waller contribution, that
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#%% was explicitly obtained by a finite-difference approach.
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#%%<END TEST_INFO>
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