mirror of https://github.com/abinit/abinit.git
114 lines
4.6 KiB
Plaintext
114 lines
4.6 KiB
Plaintext
###################################################################
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## Automatic test for ABINIT and LRUJ: ##
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## Determine in situ Hund's J using ujdet; application of ##
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## 4 distinct potential perturbations ##
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## Fe BCC | ferromagnetic | PAW DJA 2010 ##
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## Modified by: LMac 2022 ##
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## Prelimirary step for test v9#109 (lruj) ##
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###################################################################
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# 4 potential perturbations applied
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ndtset 4
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# 2 atom cell
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acell 3*5.42
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chkprim 0
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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 1 1
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xred 0.0 0.0 0.0
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0.5 0.5 0.5
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ecut 8
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pawecutdg 40
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nband 25
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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
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ngkpt 3 3 3
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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
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lpawu 2 # 3d Fe orbitals will we treated with J parameter
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nsym 48 # nsym & symrel: break cubic symmetry of crystal
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# and allow individual ionic occupations
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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 # Compulsory for supercell extrapolation scheme
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pawujv1 -0.2 eV # Apply 4 non-zero perturbations for testing
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pawujv2 -0.1 eV # the lruj post-processing utility
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pawujv3 0.1 eV
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pawujv4 0.2 eV
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macro_uj 4 # activate determination of Hund's J:
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# +pawujv applied to spin up channel;
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# -pawujv applied to spin down
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#Only to accelerate test
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irdwfk 0
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getwfk_filepath "./t106i_WFK"
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tolvrs 10d-9
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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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#%% t107.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 = lruj,ujdet,DFTU,PAW
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#%% description = Compute the Hund's J in bcc Fe in 2 atom cell with ujdet
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#%% intrinsic subroutine (using a two-point linear regression); generate
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#%% input LRUJ.nc files for lruj post-processing utility
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#%% topics = DFT+U
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#%%<END TEST_INFO>
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