mirror of https://github.com/abinit/abinit.git
78 lines
2.1 KiB
Plaintext
78 lines
2.1 KiB
Plaintext
# -------------------------------------
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# - Input file for Abinit -
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# - -
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# - Ta bcc , 1 special k-point -
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# - -
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# - MT 10/2000 -
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# -------------------------------------
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# 1-Options for linking calculations to each other:
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# -------------------------------------------------
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irdwfk 0
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ndtset 2 acell1 3*6.25 acell2 3*6.251 nstep1 30 nstep2 30
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# 2-Options for output:
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# ---------------------
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prtdos 0 enunit 2
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# 3-Parameters governing the convergence:
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# ---------------------------------------
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# ecut 70.
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ecut 15. nband 16 nline 5 ntime 5 nstep 1
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toldfe 1.d-7
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# 4-Options for the choice of calculation:
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# ----------------------------------------
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ixc 2 occopt 7 tsmear 0.01
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# 5-Definition of the unit cell:
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# ------------------------------
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acell 3*6.25
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rprim 0.5 0.5 -0.5
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-0.5 0.5 0.5
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0.5 -0.5 0.5
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natom 1 ntypat 1
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typat 1*1 znucl 73.
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xred 0. 0. 0.
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nspinor 2
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# 6-Definition of special K-points:
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# ---------------------------------
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kptopt 0
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nkpt 1 kptnrm 1 istwfk 1
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# ngkpt 5 5 5 kptopt 1
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kpt 0.00 0.00 0.00
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wtk 1.00
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# 7-Symmetries of the lattice:
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# ----------------------------
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nsym 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/73ta.13.hgh"
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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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#%% t01.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = M. Torrent, F. Jollet.
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#%% keywords =
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#%% description =
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#%% BCC Tantalum (1 atoms per unit cell),
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#%% using the HGH pseudopotential, within LDA.
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#%% Fixed cell dimensions: 2 slightly different
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#%% cell sizes.
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#%% Use only one k point. Test whether the stress
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#%% is correctly given, even with spin-orbit coupling.
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#%% Difference of total energies : 0.0000588977 Ha
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#%% Difference of unit cell volume : 0.05861 Bohr^3
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#%% Stress from finite difference : 1.0049 Ha/Bohr^3
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#%% Average stress : 1.0062 Ha/Bohr^3
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#%%<END TEST_INFO>
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