mirror of https://github.com/abinit/abinit.git
99 lines
2.1 KiB
Plaintext
99 lines
2.1 KiB
Plaintext
# C in diamond structure; Very rough 2x2x2 special point grid; low ecut.
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# Only 3 q-points
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elph2_imagden 0.1 eV
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ngkpt 3*2
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ndtset 9 udtset 3 3
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iqpt:? 1
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#This should not change with convergence studies
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nshiftk 1
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shiftk 0.0 0.0 0.0
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qptopt 0
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# Ground state density
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getwfk?1 0
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getden?1 0
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prtden?1 1
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nqpt?1 0
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ieig2rf?1 0
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rfphon?1 0
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smdelta?1 0
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# Non self-consistent calculation with an abritrary q point
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getden?2 -1
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ieig2rf?2 0
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smdelta?2 0
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rfphon?2 0
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iscf?2 -2
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qpt12 0.0 0.0 0.0
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qpt22 0.0 0.5 0.0
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qpt32 0.1 0.0 0.0
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# Computation at an other q point
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getwfk?3 -2
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getwfq?3 -1
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qpt13 0.0 0.0 0.0
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qpt23 0.0 0.5 0.0
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qpt33 0.1 0.0 0.0
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# Common input variables, to be superceded in some cases
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nbdbuf 2
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nqpt 1
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ieig2rf 4
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bdeigrf 10 # 8+2 buff
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smdelta 1
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kptopt 3 # Need full k-point set for finite q response
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rfphon 1 # Do phonon response
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rfatpol 1 2 # Treat displacements of all atoms
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rfdir 1 1 1 # Do all directions (symmetry will be used)
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# Cell dependant parameters
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acell 3*6.6709983131
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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nsym 1
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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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nband 10
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ntypat 1
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znucl 6
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diemac 6
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ecut 10
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enunit 2
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nstep 50
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tolwfr 1.0d-8
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istwfk *1
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# test_chain = t60.in, t61.in to be added when python script enable
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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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#%% need_cpp_vars = HAVE_NETCDF_MPI
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#%% [shell]
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#%% post_commands =
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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4
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#%% max_nprocs = 4
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#%% [NCPU_1]
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#%% files_to_test = t60_MPI1.abo, tolnlines= 6, tolabs= 2.0e-5, tolrel= 3.0e-4
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#%% [NCPU_2]
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#%% files_to_test = t60_MPI2.abo, tolnlines= 6, tolabs= 2.0e-5, tolrel= 3.0e-4
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#%% [NCPU_4]
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#%% files_to_test = t60_MPI4.abo, tolnlines= 6, tolabs= 2.0e-5, tolrel= 3.0e-4
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#%% [extra_info]
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#%% authors = S. Ponc\'e
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#%% keywords = NC, DFPT, EPH_OLD
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#%% description =
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#%% Diamond.
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#%% Diamond dynamical temperature-dependent of the electronic structure.
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#%% Three q-points are computed. Test of the parallelization. Must be compared with v7/Refs/t55.abo
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#%%<END TEST_INFO>
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