mirror of https://github.com/abinit/abinit.git
133 lines
3.0 KiB
Plaintext
133 lines
3.0 KiB
Plaintext
# Si in diamond structure; 2 special points; low ecut.
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# Compute and output different densities
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ndtset 9
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# most or all datasets will need these values
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nstep 0 iscf -3 prtden 1 tolwfr 1.0d-14
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getden 1
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#DATASET 1 Compute the SCF density
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getden1 0
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nstep1 10
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iscf1 7
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occopt1 1
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toldfe1 1.d-10
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#DATASET 2 The density of the first valence band
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getwfk2 1
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occopt2 0
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occ2 2.0 0.0 0.0 0.0 0.0
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#DATASET 3 The density of the second valence band
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getwfk3 1
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occopt3 0
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occ3 0.0 2.0 0.0 0.0 0.0
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#DATASET 4 The density of the third valence band
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getwfk4 1
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occopt4 0
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occ4 0.0 0.0 2.0 0.0 0.0
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#DATASET 5 The density of the fourth valence band
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getwfk5 1
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occopt5 0
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occ5 0.0 0.0 0.0 2.0 0.0
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#DATASET 6 The density of the first conduction band
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getwfk6 1
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occopt6 0
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occ6 0.0 0.0 0.0 0.0 2.0
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#DATASET 7 The density of the first conduction band at 1/4 1/4 1/4
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getwfk7 1
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nband7 5 5
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occopt7 2
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occ7 0.0 0.0 0.0 0.0 2.0
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0.0 0.0 0.0 0.0 0.0
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wtk7 1 0
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#DATASET 8 Compute the wavefunction at gamma, and print its density
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getwfk8 1
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nstep8 8
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occopt8 1
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kpt8 0 0 0
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nkpt8 1
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wtk8 1
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#DATASET 9 Print the density of the upper valence state at Gamma
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getwfk9 8
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occopt9 0
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occ9 0.0 0.0 0.0 2.0 0.0
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kpt9 0 0 0
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nkpt9 1
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wtk9 1
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#Common data
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acell 3*10.26311
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diemac 12.0d0
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ecut 5.8
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intxc 1
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ixc 1
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kpt 1 1 1 1 2 2 kptnrm 4
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natom 2 nband 5
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kptopt 0
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nkpt 2
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ntypat 1
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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symrel
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1 0 0 0 1 0 0 0 1
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0 1 -1 1 0 -1 0 0 -1
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0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0
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0 1 0 0 0 1 1 0 0
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1 0 -1 0 0 -1 0 1 -1
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0 -1 0 1 -1 0 0 -1 1
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-1 0 1 -1 1 0 -1 0 0
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0 0 1 1 0 0 0 1 0
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0 0 -1 0 1 -1 1 0 -1
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1 -1 0 0 -1 1 0 -1 0
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-1 1 0 -1 0 0 -1 0 1
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1 0 -1 0 1 -1 0 0 -1
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0 1 0 1 0 0 0 0 1
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-1 0 1 -1 0 0 -1 1 0
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0 -1 0 0 -1 1 1 -1 0
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-1 1 0 -1 0 1 -1 0 0
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1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1
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0 0 1 0 1 0 1 0 0
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0 -1 1 1 -1 0 0 -1 0
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-1 0 0 -1 1 0 -1 0 1
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1 0 0 0 0 1 0 1 0
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0 1 -1 0 0 -1 1 0 -1
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tnons 72*0.0
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typat 1 1
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wtk 1 3
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xred 3*0.00d0 3*0.25d0
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znucl 14
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14si.Hamann_mod"
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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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#%% t47.abo, tolnlines = 3, tolabs = 5.0e-09, tolrel = 2.0e-09
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% Si in diamond structure. 2 k points, low ecut.
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#%% Output the SCF density, then partial densities that
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#%% correspond to the 1st, 2nd, 3rd and 4th valence bands,
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#%% then the density that corresponds to the 1st conduction band,
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#%% then the density of the lowest conduction state at 1/4 1/4 1/4, then
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#%% the density of the highest valence state at 0 0 0 .
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#%% Also test the symmetry finder.
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#%%<END TEST_INFO>
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