mirror of https://github.com/abinit/abinit.git
103 lines
4.0 KiB
Plaintext
103 lines
4.0 KiB
Plaintext
#################################################################
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## Automatic tutorial for ABINIT: ##
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## Linear Response Hubbard U and Hund's J (LRUJ) ##
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## post-processing utility for the determination of ##
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## said parameters in situ and ab initio ##
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## Initialization of WFK files ##
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## ##
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## Antiferro. II NiO, 4 atom | Hubbard U on Ni 3d | LMac 2022 ##
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#################################################################
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#Run Parameters
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nstep 30 #Higher than normal because of magnetic state
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tolvrs 10d-10
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ecut 10
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pawecutdg 20
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chkprim 0 #Will complain otherwise with AFII magnetic state
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occopt 0
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nband 26 #24 occupied + 2 unoccupied
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occ 24*1.0 2*0.0 24*1.0 2*0.0
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#Structural Parameters
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natom 4 #NOTE: Converge U(J) wrt supercell size!
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ntypat 3 #Specify perturbed Ni atom as a separate species
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typat 1 2 3 3 #to that of the other Ni atom.
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znucl 28 28 8 #First two are Ni atoms, last two are O
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acell 3*7.8800
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xred 0.0000000000 0.0000000000 0.0000000000
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0.5000000000 0.5000000000 0.5000000000
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0.2500000000 0.2500000000 0.2500000000
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0.7500000000 0.7500000000 0.7500000000
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rprim 0.5000000000 0.5000000000 1.0000000000
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1.0000000000 0.5000000000 0.5000000000
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0.5000000000 1.0000000000 0.5000000000
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#Spin Parameters
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nsppol 2
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nspden 2
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nspinor 1
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spinat 0 0 3 #Set high to enforce convergence to high magnetic state.
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0 0 -3 #Otherwise, it may collapse to non-magnetic state.
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0 0 0
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0 0 0
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#Kpoint Grid
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kptopt 1 #Monkhorst-Pack Mesh
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chksymbreak 0 #Don't check for symmetry breaking.
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ngkpt 4 4 4
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#DFT+U
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usepawu 1 #Alert Abinit to use of DFT+U.
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lpawu 2 2 1 #Subspaces of interest: Ni 3d, O 2p
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upawu 0.0 0.0 0.0 eV #Raw (non-corrected) XC functional required to establish U(J).
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jpawu 0.0 0.0 0.0 eV
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#Linear Response
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ndtset 5 #Six perturbations => Seven LR data points
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pawujat 1 #Label of perturbed atom
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pawujv1 -0.15 eV #List of perturbation strengths
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pawujv2 -0.10 eV
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pawujv3 -0.05 eV
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pawujv4 0.05 eV
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pawujv5 0.10 eV
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macro_uj 1 #Turn on linear response functionality for Hund's J
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dmatpuopt 3 #PAW projector for density matrix
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#Printing Info
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outdata_prefix = "tlruj_2.o"
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prtwf 0 #Don't print WFK
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prteig 0 #Don't print eigenvalues
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prtden 0 #Don't print density
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prtgsr 0 #Don't print GSR
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prtebands 0 #Don't print ebands
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#Input File Information
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irdwfk 0
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getwfk_filepath "./tlruj_1.o_WFK" #Specify name and location of WFK file
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pp_dirpath "$ABI_PSPDIR/Psdj_paw_pbe_std"
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pseudos "Ni.xml,Ni.xml,O.xml" #Use same pseudopotential for both Ni atoms.
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tlruj_1.abi,tlruj_2.abi,tlruj_3.abi
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#%% [files]
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#%% files_to_test =
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#%% tlruj_2.abo, tolnlines = 100, tolabs = 1.000e-04, tolrel = 0.02, fld_options = -medium
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#%% output_file = "tlruj_2.abo"
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#%% [paral_info]
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#%% max_nprocs = 20
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#%% [extra_info]
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#%% authors = L. MacEnulty
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#%% keywords = PAW, DFTU,LRUJ,UJDET,linear,response,Hund's J
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#%% description =
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#%% AFII NiO 4-atom cell | LRUJ utility | LMac 2022
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#%% Linear Response Hubbard U and Hund's J (LRUJ)
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#%% post-processing utility for the determination of
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#%% said parameters in situ and ab initio
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#%%<END TEST_INFO>
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