mirror of https://github.com/abinit/abinit.git
96 lines
3.5 KiB
Plaintext
96 lines
3.5 KiB
Plaintext
#############################################################################
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# La2CuO4 : Fatbands
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#############################################################################
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#############################################################################
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# Structural parameters
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#############################################################################
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acell 3*1
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rprim 3.6077606084241 3.6077606084241 -12.478046911766
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-3.6077606084241 3.6077606084241 12.478046911766
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3.6077606084241 -3.6077606084241 12.478046911766
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natom 7
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ntypat 3
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typat 1 1 2 3 3 3 3
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znucl 57 29 8
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xcart 0.0000000000 0.0000000000 9.0145301354
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3.6077606086 3.6077606086 3.4635167757
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0.0000000000 0.0000000000 0.0000000000
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0.0000000000 3.6077606086 0.0000000000
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3.6077606086 0.0000000000 0.0000000000
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0.0000000000 0.0000000000 4.6340316725
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3.6077606086 3.6077606086 7.8440152387
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# Two datasets: Ground state and Fatbands
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ndtset 2
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jdtset 1 2
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# Shared parameters
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nband 38
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nbdbuf 4 # Extra bands easing convergence
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ecut 10 # Low but sufficient
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pawecutdg 18 # Low but sufficient
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occopt 3 # Metal with partially occupied orbitals
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tsmear 0.01 # Effective temperature
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pawprtvol 3
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nstep 100
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nline 3
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nnsclo 3
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tolwfr 1.0e-6
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istwfk *1
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#############################################################################
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# First dataset: Ground state
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#############################################################################
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ngkpt1 6 6 6 # Coarse but sufficient
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nshiftk1 1
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shiftk1 0.5 0.5 0.5
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#############################################################################
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# Second dataset: Fatbands for orbital characters
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#############################################################################
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getden2 -1 # Use density of the previous dataset
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nshiftk2 1
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shiftk2 0 0 0 # Non shifted grid
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# nbandkss2 2
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# kssform2 3
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pawfatbnd2 2 # Fatbands resolved in L and M
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pawprtdos2 2 # Useful for abipy
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prtdos2 3 # Useful for abipy
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prtdosm2 2 # Useful for abipy
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iscf2 -2 # Non-self-consistent calculation
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kptopt2 -4 # Four paths in the band structure
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ndivk2 10 10 12 3 # Divisions for each paths
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kptbounds2 0.00000000 0.00000000 0.00000000 # Paths
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0.27456608 0.27456608 -0.27456608
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0.50000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000
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-0.25000000 0.25000000 0.25000000
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pw_std/La.xml, Psdj_paw_pw_std/Cu.xml, Psdj_paw_pw_std/O.xml"
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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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#%% [paral_info]
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#%% max_nprocs = 4
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#%% nprocs_to_test = 4
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#%% [NCPU_4]
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#%% files_to_test =
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#%% tw90_5_MPI4.abo, tolnlines=5, tolabs=7.00e-05, tolrel=1.10e+00, fld_options=-medium
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#%% [extra_info]
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#%% authors = O. Gingras
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#%% keywords = PAW
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#%% description = Test interface with Wannier90 (PAW pseudopotentials)
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#%%<END TEST_INFO>
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#
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