mirror of https://github.com/abinit/abinit.git
79 lines
2.0 KiB
Plaintext
79 lines
2.0 KiB
Plaintext
# Si in diamond structure; 2 special points; low ecut.
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# Testing flag 'useylm'
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ndtset 2
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#DATASET 1: GS calculation using Legendre polynomials
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# in nl operator
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useylm1 0
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#DATASET 2: GS calculation using spherical harmonics
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# in nl operator
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useylm2 1
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#COMMON DATA
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nstep 20 tolwfr 1.0d-14
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ecut 5.8 diemac 12.0d0 enunit 2
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ixc 3
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#-----
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acell 3*10.366
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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xred 3*0.00d0 3*0.25d0
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znucl 14 occ 4*2.0d0 occopt 0
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ntypat 1 typat 1 1 natom 2 nband 4
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#-----
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kptopt 0
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nkpt 2 kpt 1 1 1 1 2 2 kptnrm 4 wtk 1 3
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#-----
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nsym 24 tnons 72*0.0
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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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pp_dirpath "$ABI_PSPDIR"
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pseudos "14si.phoney_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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#%% t03.abo, tolnlines = 2, tolabs = 1.100e-08, tolrel = 1.600e-04
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Si in diamond structure. 2 k points, low ecut.
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#%% Perform a test of "Phoney pseudopotential with Hamann grid",
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#%% using spherical harmonics in the computation of the nonlocal
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#%% operator.
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#%% Perform two datasets:
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#%% First dataset with the use of Legendre Polynomials,
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#%% Second dataset with the use of spherical harmonics (useylm=1).
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#%% Both datasets must give the same results.
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#%%<END TEST_INFO>
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