mirror of https://github.com/abinit/abinit.git
86 lines
1.9 KiB
Plaintext
86 lines
1.9 KiB
Plaintext
# C in diamond structure. Very rough 2x2x2 q-point grid (3 qpoints); low ecut.
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ndtset 5
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#istwfk *1
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ecut 20
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ecutsm 0.5
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#nband 50
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nband 4
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tolvrs 1.0e-10
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diemac 6.0d0
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prtpot 1
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# Kpoints
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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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########################################
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# Dataset 1 (GS run to get WFK0 and DEN)
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########################################
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tolwfr1 1e-20
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# Cancel default values
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getwfk1 0
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nqpt1 0
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rfphon1 0
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kptopt1 1
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##################################################
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# Dataset 2 (NSCF run to get WFK with empty states
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##################################################
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getden_filepath2 "t41o_DS1_DEN"
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getwfk2 0
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iscf2 -2
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nband2 54
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nbdbuf2 4
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tolwfr2 1e-16
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# Cancel default values
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nqpt2 0
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rfphon2 0
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kptopt2 1
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##############################
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# DFPT runs on a 2x2x2 q-mesh
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#############################
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getwfk 1
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nqpt 1
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rfphon 1
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kptopt 3
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# 2x2x2 Q-mesh
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qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt5 5.00000000E-01 5.00000000E-01 0.00000000E+00
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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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#%% exclude_builders = eos_nvhpc_*, eos_gnu_13.2_serial
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#%% test_chain = t41.abi, t42.abi, t43.abi, t44.abi
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#%% [files]
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#%% files_to_test =
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#%% t41.abo, tolnlines = 20, tolabs = 1.1e-3, tolrel = 0.06
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [shell]
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#%% post_commands = ww_mv t41o_DS2_WFK t44o_DS20_WFK
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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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#%% Preparatory run for the calculation of the Fan-Migdal + Debye-Waller self-energy
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#%% C in diamond structure. Very rough 2x2x2 q-point grid (3 qpoints); low ecut.
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#%%<END TEST_INFO>
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