mirror of https://github.com/abinit/abinit.git
107 lines
4.6 KiB
Plaintext
107 lines
4.6 KiB
Plaintext
###################################################################
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## Automatic test for ABINIT: ##
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## determine U from change of occupation on atoms upon potential ##
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## shift on atom 1 ##
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## Fe bcc structure - ferromagnetic PAW DJA 2010 ##
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###################################################################
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# 2 atom cell
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acell 3*5.42
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chkprim 0 # 0: do not check if uc primitive
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rprim 1.00 0.00 0.00
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0.00 1.00 0.00
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0.00 0.00 1.00
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nsppol 2
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#Definition of the atom types
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ntypat 1
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znucl 26
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#Definition of the atoms
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natom 2
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typat 2*1 # atomic types
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xred
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0.0 0.0 0.0
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0.5 0.5 0.5
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ecut 8 # Energy cutoff
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pawecutdg 40 # pawecutdg > 2*ecut
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nband 25 # Fe_2 minband=17
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nbdbuf 2 # This is to improve the portability (the residual of degenerate states with indices nband
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# and nband+1 is not portable).
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#Definition of the k-point grid
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kptopt 1 # 1: automatic generation of k points
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ngkpt 3 3 3 # n x n x n
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nshiftk 1
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shiftk 0.5 0.5 0.5
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#Smearing
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occopt 4
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tsmear 0.05 eV
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#DFT+U
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usepawu 1 # 1 at lim dble cnt / 2 rnd m fld dle cnt
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lpawu 2 # ang moments corrrected
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nsym 48 # nsym&symrel: break cubic symmetry of crystal: allow
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# individual ionicoccupations
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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pawujat 1 # default, the atom on which U is determined
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pawujv 0.1 eV # 0.1 eV = default size of the potential shift
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macro_uj 1 # activate determination of U
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pawujrad 2.66866 # optional, radius ASA-sphere to which U should be extrapolated
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#Only to accelerate test
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irdwfk 1 # default for macro_uj = 1
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# nline 2
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# nnsclo 2
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tolvrs 10d-9 # default for macro_uj = 1
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#Save disk space
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prteig 0
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prtwf 0
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prtden 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "26fe.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t105.abi, t106.abi, t107.abi, t108.abi, t109.abi
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#%% [files]
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#%% files_to_test =
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#%% t106.abo, tolnlines = 15, tolabs = 2.0e-04, tolrel = 1.0e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Torrent, D.J. Adams, L. MacEnulty
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#%% keywords = PAW,lruj,ujdet
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#%% description = Compute U in bcc Fe in 2 atomic supercell with the ujdet
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#%% intrinsic subroutine (using a two-point linear regression).
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#%% topics = DFT+U
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#%%<END TEST_INFO>
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