mirror of https://github.com/abinit/abinit.git
59 lines
1.1 KiB
Plaintext
59 lines
1.1 KiB
Plaintext
!Input file for the anaddb code. Analysis of the BaTiO3 DDB
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!Flags
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ifcflag 1
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lwfflag 2
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# Interatomic force constant info
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ngqpt 4 4 4
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q1shft 0 0 0
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nqshft 1
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asr 2
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chneut 1
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dipdip 0
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dipquad 0
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quadquad 0
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# Lattice Wannier function parameters
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lwf_nwann 3
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lwf_ngqpt 4 4 4
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lwf_disentangle 2
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lwf_mu 0.0
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lwf_sigma 50.00
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lwf_projector 4 5 6
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lwf_anchor_proj=0
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# plot band structure
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ndivsm 20
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nqpath 8
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qpath
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0.0 0.0 0.0
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0.0 0.5 0.0
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0.5 0.5 0.0
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0.0 0.0 0.0
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0.5 0.5 0.5
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0.0 0.5 0.0
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0.5 0.5 0.0
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0.5 0.5 0.5
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% input_ddb = BTO.DDB
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#%% [files]
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#%% files_to_test =
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#%% t111.abo, tolnlines = 6, tolabs = 2.0e-4, tolrel = 1.0e-6, fld_options = -medium
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#%% [shell]
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#%% pre_commands =
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#%% iw_cp BTO.DDB BTO.DDB;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = X. He
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#%% keywords =
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#%% description = Construct Lattice Wannier functions from phonon with projected WF method,
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#%% disentangle function 2 (Erfc),and generate PHFRQ file.
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#%% topics = LatticeWannier
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#%%<END TEST_INFO>
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