mirror of https://github.com/abinit/abinit.git
92 lines
2.8 KiB
Plaintext
92 lines
2.8 KiB
Plaintext
#Structural optimisation
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#ndtset 6 jdtset 1 2 3 4 5 6
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# ngkpt1 6 6 6
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# ngkpt2 8 8 8
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# ngkpt3 10 10 10
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# ngkpt4 12 12 12
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# ngkpt5 14 14 14
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# ngkpt6 16 16 16
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ngkpt 6 6 6 # In the present example, only this grid of k points is considered
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# A full convergence study on k points should be done, see the above lines.
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#Definition of the unit cell
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#**********************************
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acell 3*10.53
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rprim
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0 1/2 1/2
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1/2 0 1/2
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1/2 1/2 0
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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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# atomic positions in units of cell vectors
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xred
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1/4 1/4 1/4
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0 0 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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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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# suppress printing of density, wavefunctions, etc except what is
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# explicitly requested above in the ndtset section
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prtwf 0
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prtden 0
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prteig 0
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#Structural relaxation
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#*********************
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ionmov 2
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optcell 2
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tolvrs 1.0d-15
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tolmxf 5.0d-6
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ntime 100
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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_1.abo, tolnlines= 1, tolabs= 4.192e-06, tolrel= 8.000e-05, 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 = J. Zwanziger, M. Veithen, P. Ghosez
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#%% keywords =
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#%% description = Structural optimisation
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#%%<END TEST_INFO>
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