mirror of https://github.com/abinit/abinit.git
89 lines
3.0 KiB
Plaintext
89 lines
3.0 KiB
Plaintext
# BCC Mo; 2 special points
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# Test the k point generator
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ndtset 2
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#Dataset 1 : SCF calculation
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kptopt1 1
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nkpt1 2
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ngkpt1 2 2 2
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prtden1 1
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nshiftk1 2
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shiftk1 0.25 0.25 0.25
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-0.25 -0.25 -0.25
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toldfe1 1.0d-10
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#Dataset 2 : band structure
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iscf2 -2
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getden2 1
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kptopt2 -4
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nkpt2 31
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ndivk2 10 5 5 10
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kptbounds2 0.0 0.0 0.0
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0.5 0.5 -0.5 # Turning point along 0 0 1 in cartesian coordinates
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0.5 0.5 0.5 # Turning point along 1 1 1 in cartesian coordinates
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0.5 0.0 0.0 # Turning point along 0 1 1 in cartesian coordinates
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0.0 0.0 0.0
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tolwfr2 1.0d-12
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#Common data
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acell 3*5.95
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ecut 4
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intxc 1
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natom 1 nband 5 nbdbuf 0
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nstep 50
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ntypat 1
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occopt 4
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rprim -.5 .5 .5 .5 -.5 .5 .5 .5 -.5
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nsym 48
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symrel 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0
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0 0 1 -1 -1 -1 1 0 0 0 1 0 1 0 0 -1 -1 -1
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0 0 1 1 0 0 0 1 0 0 1 0 -1 -1 -1 0 0 1
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1 0 0 0 0 1 -1 -1 -1 -1 -1 -1 0 1 0 1 0 0
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0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 -1 -1 -1
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-1 -1 -1 1 0 0 0 0 1 1 0 0 -1 -1 -1 0 1 0
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0 -1 0 -1 0 0 0 0 -1 0 0 -1 1 1 1 0 -1 0
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1 1 1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 1 1 1
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-1 0 0 0 0 -1 0 -1 0 1 1 1 0 -1 0 0 0 -1
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0 0 -1 -1 0 0 1 1 1 0 -1 0 1 1 1 -1 0 0
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0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 1 1 1
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-1 0 0 1 1 1 0 0 -1 1 1 1 -1 0 0 0 -1 0
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-1 0 0 0 -1 0 0 0 -1 1 1 1 0 0 -1 0 -1 0
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0 0 -1 1 1 1 -1 0 0 0 -1 0 -1 0 0 1 1 1
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0 0 -1 -1 0 0 0 -1 0 0 -1 0 1 1 1 0 0 -1
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-1 0 0 0 0 -1 1 1 1 1 1 1 0 -1 0 -1 0 0
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0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 1 1 1
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1 1 1 -1 0 0 0 0 -1 -1 0 0 1 1 1 0 -1 0
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0 1 0 1 0 0 0 0 1 0 0 1 -1 -1 -1 0 1 0
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-1 -1 -1 0 0 1 1 0 0 1 0 0 0 1 0 -1 -1 -1
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1 0 0 0 0 1 0 1 0 -1 -1 -1 0 1 0 0 0 1
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0 0 1 1 0 0 -1 -1 -1 0 1 0 -1 -1 -1 1 0 0
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0 0 1 0 1 0 1 0 0 0 1 0 0 0 1 -1 -1 -1
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1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0 0 1 0
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tnons 144*0.0d0
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tsmear 0.05
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typat 1
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xred 0.0 0.0 0.0
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znucl 42.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/42mo.pspnc"
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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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#%% t43.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 2
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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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#%% BCC Molybdenum. Test the k point generator : Monkhorst-Pack
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#%% grid, then band structure.
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#%% topics = k-points
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#%%<END TEST_INFO>
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