mirror of https://github.com/abinit/abinit.git
115 lines
4.1 KiB
Plaintext
115 lines
4.1 KiB
Plaintext
# Finite difference calculation of d chi / d tau of AlP
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ndtset 12
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udtset 3 4 # double loop over data sets: first index 1..3, second index 1..4
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# atomic positions: three different sets
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# tau = 0.0 equilibrium
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xcart1? 2.5240575146E+00 2.5240575146E+00 2.5240575146E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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# tau = 0.01: aluminum shifted along x by 0.01 Bohr
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xcart2? 2.5240575146E+00 2.5240575146E+00 2.5240575146E+00
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0.0100000000E+00 0.0000000000E+00 0.0000000000E+00
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# tau = -0.01: aluminum shifted along x by -0.01 Bohr
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xcart3? 2.5240575146E+00 2.5240575146E+00 2.5240575146E+00
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-0.0100000000E+00 0.0000000000E+00 0.0000000000E+00
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#DATASET1 : scf calculation: GS WF in the BZ
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#********************************************
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prtden?1 1
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kptopt?1 1
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toldfe?1 1.0d-12
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#DATASET2 : non scf calculation: GS WF in the whole BZ
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#*****************************************************
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getden?2 -1
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getwfk?2 -1
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kptopt?2 2
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iscf?2 -2
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tolwfr?2 1.0d-22
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nband?2 4
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#DATASET3 : ddk on the MP grid of k-points
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#*****************************************
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getwfk?3 -1
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rfddk?3 1
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tolwfr?3 1.0d-22
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nband?3 4
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kptopt?3 2
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#DATASET4 : dielectric tensor calculation
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#****************************************
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getwfk?4 -2
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getddk?4 -1
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tolvrs?4 1.0d-12
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rfelfd?4 3
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nband?4 4
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kptopt?4 2
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prtwf?4 0
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#Definition of the unit cell
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# these cell parameters were derived from a relaxation run done with the
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# current ecut and kpt values. The current ecut value used is very low but
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# is done to speed the calculations.
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# acell 7.2728565836E+00 7.2728565836E+00 7.2728565836E+00 Bohr # ecut 5
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# acell 7.2511099467E+00 7.2511099467E+00 7.2511099467E+00 Bohr # ecut 30
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acell 7.1391127387E+00 7.1391127387E+00 7.1391127387E+00 Bohr # ecut 2.8
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rprim 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
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7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
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7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
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#Definition of the atom types and pseudopotentials
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ntypat 2 # two types of atoms
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znucl 15 13 # the atom types are Phosphorous and Aluminum
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# the following norm-conserving pseudopotentials are stored in the abinit distribution, but are freely
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# available through www.pseudo-dojo.org
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# this set uses the Perdew-Wang parameterization of LDA for the xc model
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/P.psp8, Psdj_nc_sr_04_pw_std_psp8/Al.psp8"
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#Definition of the atoms
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natom 2 # two atoms in the cell
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typat 1 2 # type 1 is Phosphorous, type 2 is Aluminum (order defined by znucl above and pseudos list)
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nband 4 # nband is restricted here to the number of filled bands only, no empty bands.
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nbdbuf 0
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 2.8 # this value is very low but is used here to achieve very low calculation times.
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# in a production environment this should be checked carefully for convergence and
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# a more reasonable value is probably around 30
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ecutsm 0.5
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dilatmx 1.05
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ngkpt 6 6 6 # must be checked carefully for convergence, Raman calculations converge slowly with kpt
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nshiftk 4 # this Monkhorst-Pack shift pattern is used so that the symmetry of the shifted grid
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# is correct. A gamma-centered grid would also have the correct symmetry but would be
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# less efficient.
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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# scf parameters
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nstep 8 # limit number of steps for the tutorial, in general this should be set to its
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# default (30) or higher
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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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#%% [files]
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#%% files_to_test =
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#%% tnlo_5.abo, tolnlines= 190, tolabs= 2.0e-6, tolrel= 5e-4
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = J. Zwanziger, M. Veithen
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#%% keywords = NC, DFPT
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#%% description = Finite difference calculation of d chi / d tau of AlP
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#%%<END TEST_INFO>
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