mirror of https://github.com/abinit/abinit.git
69 lines
1.2 KiB
Plaintext
69 lines
1.2 KiB
Plaintext
# Crystalline silicon
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# test occopt 9
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#
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Si.GGA-PBE-rpaw-1.55.abinit"
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prtwf 0
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prtden 0
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#Dataset 1 : SCF calculation
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ngkpt 4 4 4 # Use a rather loose grid for SCF calculation
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toldfe 1.0d-10
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#Definition of the unit cell
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acell 3*10.18
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rprim 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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#Definition of the atom types
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ntypat 1
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znucl 14
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#Definition of the atoms
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natom 2
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typat 1 1
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xred 0.0 0.0 0.0
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1/4 1/4 1/4
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#Definition of the planewave basis set
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ecut 8.0
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pawecutdg 16.0
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#Definition of the k-point grid
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kptopt 1
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nshiftk 4
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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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#Definition of the SCF procedure
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nstep 10
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diemac 12.0
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# Occopt 9 test
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nband 8
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ivalence 4
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nqfd 0.5 # exciting 0.5 electrons per u.c.
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occopt 9
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tsmear 0.003
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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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#%% t91.abo, tolnlines = 0, tolabs = 1.000e-07, tolrel = 1.000e-06;
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = Ch. Paillard
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#%% keywords =
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#%% description =
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#%% 2 Silicon atoms, in a diamond structure.
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#%% Test the computation of occopt 9.
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#%% topics = PAW
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#%%<END TEST_INFO>
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