mirror of https://github.com/abinit/abinit.git
118 lines
4.4 KiB
Plaintext
118 lines
4.4 KiB
Plaintext
#############################################################################
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# La2CuO4 : Wannier90
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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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# Four datasets: Ground state on coarse grid, non-self-consistent calculations on
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# finer grid, wannier90 projection, band structure
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ndtset 4
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# Shared parameters
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nband 38 # Number of bands
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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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nshiftk 1 # For most datasets, need no shift
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shiftk 0 0 0
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#############################################################################
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# First dataset: Ground state on a coarse grid
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#############################################################################
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ngkpt1 6 6 6
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shiftk1 0.5 0.5 0.5
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nstep1 100
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tolvrs1 1.0d-8
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prtden1 1 # Print density for other datasets
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prtwf1 1
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diemac1 12.0
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istwfk1 *1
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#############################################################################
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# Second dataset: Non-self-consistent ground state on a finer grid
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#############################################################################
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iscf2 -2
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prtvol2 1
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nstep2 100
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tolwfr2 1e-9 # Good resolution on the wave function necessary
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getwfk2 1 # Get wave function and density from previous dataset
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getden2 1
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prtden2 1 # Print for next one
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prtwf2 1
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ngkpt2 8 8 8
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#############################################################################
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# Third dataset: Call to the Wannier90 library
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#############################################################################
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prtvol3 1
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iscf3 -2
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nstep3 0
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tolwfr3 1e-9
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getwfk3 2
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getden3 2
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prtwant3 2 # ABINIT - Wannier90 interface
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istwfk3 *1
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kptopt3 3 # Do not use symmetries
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ngkpt3 8 8 8
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w90prtunk3 0 # Do not prints the unk matrices
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w90iniprj3 2 # Use projection defined in the .win file
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#############################################################################
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# Fourth dataset: Band structure on the same path as Wannier90
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#############################################################################
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iscf4 -2
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getden4 -2
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getwfk4 -2
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kptopt4 -4 # Four segments of paths
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ndivsm4 13 # Smallest path has 16 points, other scaled
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kptbounds4 0.00000000 0.00000000 0.00000000 # Gamma
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0.25000000 0.25000000 -0.25000000 # Sigma
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0.50000000 0.00000000 0.00000000 # X
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0.00000000 0.00000000 0.00000000 # Gamma
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-0.25000000 0.25000000 0.25000000 # Z
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tolwfr4 1.0d-9
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enunit4 1
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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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#%% [shell]
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#%% pre_commands = iw_cp tw90_6o_DS3_w90.win tw90_6_MPI4o_DS3_w90.win
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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_6_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 = wannier90, la2cuo4, 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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