mirror of https://github.com/abinit/abinit.git
176 lines
3.2 KiB
Plaintext
176 lines
3.2 KiB
Plaintext
# C in diamond structure.
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# Very rough 2x2x2 q-point grid; low ecut.
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ndtset 8
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getwfk 20 # Read GS wavefunctions from DS20_WFK
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getddb 20 # Read DDB files from DS20_DDB
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# Global parameters.
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ecut 20
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ecutsm 0.5
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tolwfr 1e-16
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prteliash 1
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# K-mesh (must equal the one used to produce the WFK file)
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.0 0.0 0.0
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ddb_ngqpt 2 2 2 # q-mesh used to produce the DDB file (must be consistent with DDB data)
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##############
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# Dataset 1/2
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##############
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symsigma1 0
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symsigma2 1
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mixprec 1
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# Test qcache
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dvdb_qcache_mb1 -1.0
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#dvdb_qcache_mb2 0.0
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dvdb_qcache_mb2 1024
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# Test computation of Sigma_nk(w)
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prtvol 1
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nfreqsp 100
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freqspmax 1 eV
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optdriver 7
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nband 54
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eph_task 4
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#gw_qprange -2
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tmesh 5 59 6
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nkptgw 2
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kptgw
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0 0 0
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0.5 0 0
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bdgw
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1 8
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1 8
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bdgw8
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1 4
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1 4
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# q-path for phonon band structure.
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ph_ndivsm 20
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ph_nqpath 3
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ph_qpath
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0 0 0
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0.5 0 0
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0.5 0.5 0
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# phonon DOS obtained via Fourier interpolation
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ph_intmeth 2 # Tetra for phonon DOS and A2F
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ph_smear 0.001 eV
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ph_wstep 0.0001 eV
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ph_ngqpt 16 16 16 # Q-mesh for Fourier interpolatation of IFC and a2F(w)
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ph_nqshift 1
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ph_qshift 0 0 0
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############
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# Dataset 3
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############
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# Interpolate DFPT potentials, produced new DVDB file with 4x4x4 q-mesh.
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eph_task3 5
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eph_ngqpt_fine3 4 4 4
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#############
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## Dataset 4
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#############
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# Read previous (interpolated) DVDB file and use it to compute the QP
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# corrections on a 4x4x4 q-mesh.
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eph_task4 4
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getdvdb4 -1
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eph_ngqpt_fine4 4 4 4
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symsigma4 1
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#############
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## Dataset 5
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#############
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# Read previous (interpolated) DVDB file, compute QP corrections on a 4x4x4 q-mesh
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# with Tetrahedron method.
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eph_task5 4
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getdvdb5 3
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eph_ngqpt_fine5 4 4 4
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symsigma5 1
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eph_intmeth5 2
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nfreqsp5 0
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#############
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## Dataset 6
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#############
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# Calculation with Sternheimer.
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eph_task6 4
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eph_stern6 1
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eph_ngqpt_fine6 4 4 4
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getdvdb_filepath6 "t44o_DS20_DVDB"
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getpot_filepath6 "t41o_DS1_POT"
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symsigma6 1
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eph_intmeth6 2
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nband6 20
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#############
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## Dataset 7
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#############
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# Calculation with Sternheimer of adiabatic AHC ZPR
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eph_task7 4
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eph_stern7 1
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eph_ahc_type7 0 # Adiabatic ZPR
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eph_ngqpt_fine7 4 4 4
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getdvdb_filepath7 "t44o_DS20_DVDB"
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getpot_filepath7 "t41o_DS1_POT"
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symsigma7 1
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nband7 20
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zcut7 0.1 eV
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#############
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## Dataset 8
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#############
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# Also handle the case where there are only valence bands
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eph_task8 4
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eph_stern8 1
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eph_ahc_type8 1 # non-diabatic ZPR
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eph_ngqpt_fine8 4 4 4
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getdvdb_filepath8 "t44o_DS20_DVDB"
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getpot_filepath8 "t41o_DS1_POT"
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symsigma8 1
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nband8 4
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zcut8 0.1 eV
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#########
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# Global
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#########
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# Structure
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acell 3*6.70346805
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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natom 2
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typat 1 1
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xred 3*0.0 3*0.25
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ntypat 1
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znucl 6
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t41.abi, t42.abi, t43.abi, t44.abi
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#%% exclude_builders = eos_nvhpc_*, eos_gnu_13.2_serial
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#%% [files]
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#%% files_to_test =
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#%% t44.abo, tolnlines = 150, tolabs = 0.07, tolrel = 2.0e-1
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, DFPT, EPH
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#%% description =
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#%% Calculation of the Fan-Migdal + Debye-Waller self-energy matrix elements in Diamond.
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#%%<END TEST_INFO>
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