mirror of https://github.com/abinit/abinit.git
98 lines
3.5 KiB
Plaintext
98 lines
3.5 KiB
Plaintext
#ABINIT - INPUT FILE
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#GOLD 31 ATOMS
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#Process distribution (parallelism)
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npkpt 1 npband 1 npfft 1 # 1 MPI processes
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paral_kgb 1
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gpu_option 2
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wfoptalg 111
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#Plane wave basis
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ecut 8.
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pawecutdg 10.
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#Self-consistent cycle parameters
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toldfe 1.d-15
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nstep 20
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#K-points and symetries
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nkpt 1
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kpt 3*0.
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kptopt 0
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istwfk *1
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nsym 0
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chksymbreak 0
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#Electronic configuration
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nband 192
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occopt 3
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tsmear 0.002 hartree
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#Activation/deactivation of I/O
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optforces 2
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optstress 1
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prtwf 0
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prtden 0
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prteig 0
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timopt 0
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#Simulation cell
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acell 3*15.34
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rprim 1. 0. 0. 0. 1. 0. 0. 0. 1.
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natom 31
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ntypat 1
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typat 31*1
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znucl 79.
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chkprim 0
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#Atomic positions
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xred
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2.50000000000000e-01 2.50000000000000e-01 0.00000000000000e+00
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2.50000000000000e-01 0.00000000000000e+00 2.50000000000000e-01
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0.00000000000000e+00 2.50000000000000e-01 2.50000000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 5.00000000000000e-01
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2.50000000000000e-01 2.50000000000000e-01 5.00000000000000e-01
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2.50000000000000e-01 0.00000000000000e+00 7.50000000000000e-01
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0.00000000000000e+00 2.50000000000000e-01 7.50000000000000e-01
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0.00000000000000e+00 5.00000000000000e-01 0.00000000000000e+00
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2.50000000000000e-01 7.50000000000000e-01 0.00000000000000e+00
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2.50000000000000e-01 5.00000000000000e-01 2.50000000000000e-01
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0.00000000000000e+00 7.50000000000000e-01 2.50000000000000e-01
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0.00000000000000e+00 5.00000000000000e-01 5.00000000000000e-01
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2.50000000000000e-01 7.50000000000000e-01 5.00000000000000e-01
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2.50000000000000e-01 5.00000000000000e-01 7.50000000000000e-01
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0.00000000000000e+00 7.50000000000000e-01 7.50000000000000e-01
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5.00000000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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7.50000000000000e-01 2.50000000000000e-01 0.00000000000000e+00
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7.50000000000000e-01 0.00000000000000e+00 2.50000000000000e-01
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5.00000000000000e-01 2.50000000000000e-01 2.50000000000000e-01
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5.00000000000000e-01 0.00000000000000e+00 5.00000000000000e-01
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7.50000000000000e-01 2.50000000000000e-01 5.00000000000000e-01
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7.50000000000000e-01 0.00000000000000e+00 7.50000000000000e-01
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5.00000000000000e-01 2.50000000000000e-01 7.50000000000000e-01
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5.00000000000000e-01 5.00000000000000e-01 0.00000000000000e+00
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7.50000000000000e-01 7.50000000000000e-01 0.00000000000000e+00
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7.50000000000000e-01 5.00000000000000e-01 2.50000000000000e-01
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5.00000000000000e-01 7.50000000000000e-01 2.50000000000000e-01
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5.00000000000000e-01 5.00000000000000e-01 5.00000000000000e-01
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7.50000000000000e-01 7.50000000000000e-01 5.00000000000000e-01
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7.50000000000000e-01 5.00000000000000e-01 7.50000000000000e-01
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5.00000000000000e-01 7.50000000000000e-01 7.50000000000000e-01
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pp_dirpath "$ABI_PSPDIR"
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pseudos "au.hpc.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [paral_info]
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#%% nprocs_to_test = 1
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#%% max_nprocs = 1
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#%% [NCPU_1]
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#%% files_to_test = t06_MPI1.abo, tolnlines = 10, tolabs = 1.e-8, tolrel = 1.e-4
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#%% [extra_info]
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#%% keywords = PAW,HPC
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#%% authors = M. Torrent, M. Sarraute
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#%% description = 31 gold atoms (one vacancy) - HPC test
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#%%<END TEST_INFO>
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