mirror of https://github.com/abinit/abinit.git
57 lines
1.4 KiB
Plaintext
57 lines
1.4 KiB
Plaintext
# turn on the output of geometry and eigenvalue files for BoltzTraP analysis.
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# see http://www.icams.de/content/departments/ams/madsen/boltztrap.html
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prtbltztrp2 1
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ndtset 2
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# dataset 1: make ground state density
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ngkpt1 4 4 4
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toldfe1 1.e-10
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# dataset 2: make eigenvalues
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iscf2 -3
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ngkpt2 8 8 8
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tolwfr2 1.e-14
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getden2 1
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shiftk 0 0 0
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acell 3*7.653
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rprim
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0 0.5 0.5
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0.5 0 0.5
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0.5 0.5 0
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ecut 6
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kptopt 1
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natom 1
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ntypat 1
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typat 1
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znucl 13
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xred 0 0 0
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nband 13
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occopt 7
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tsmear 0.1 eV
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/13al.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t11.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% t11o_DS2_BLZTRP.ns_energy, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% t11o_DS2_BLZTRP.struct, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% t11o_DS2_ns_BLZTRP.def, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% t11o_DS2_ns_BLZTRP.intrans, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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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. Verstraete
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#%% keywords =
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#%% description =
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#%% Print out geometry and eigenvalue files for analysis by the BoltzTraP code, for transport coefficients,
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#%% Seebeck, etc... Tests the prtbltztrp input variable
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#%%<END TEST_INFO>
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