mirror of https://github.com/abinit/abinit.git
95 lines
2.3 KiB
Plaintext
95 lines
2.3 KiB
Plaintext
ngfft 18 18 18
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ngfftdg 36 36 36
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ndtset 9
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occopt1 0
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nkpt1 1 istwfk1 1 toldfe1 1.0d-10
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occopt2 7 tsmear2 0.001
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nkpt2 1 istwfk2 1 toldfe2 1.0d-10
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occopt3 0
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kptopt3 1 kptrlatt3 2 0 0 0 2 0 0 0 2 istwfk3 30*1
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nshiftk3 4 shiftk3 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
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toldfe3 1.0d-10
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occopt4 7 tsmear4 0.001
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kptopt4 1 kptrlatt4 2 0 0 0 2 0 0 0 2 istwfk4 30*1
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nshiftk4 4 shiftk4 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
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toldfe4 1.0d-10
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occopt5 0
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nkpt5 1 istwfk5 1
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ionmov5 3 ntime5 3 toldff5 1.0d-6 tolmxf5 1.0d-5
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iscf5 7 # Mixing on the potential
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nline5 6
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occopt6 7 tsmear6 0.001
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nkpt6 1 istwfk6 1
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ionmov6 3 ntime6 3 toldff6 1.0d-6 tolmxf6 1.0d-5
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nline6 6
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occopt7 0
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kptopt7 1 kptrlatt7 2 0 0 0 2 0 0 0 2 istwfk7 30*1
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nshiftk7 4 shiftk7 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
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ionmov7 3 ntime7 3 toldff7 1.0d-8 tolmxf7 1.0d-5
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optcell7 1 ecutsm7 0.5 dilatmx7 1.1 nline7 6
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occopt8 7 tsmear8 0.001
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kptopt8 1 kptrlatt8 2 0 0 0 2 0 0 0 2 istwfk8 30*1
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nshiftk8 4 shiftk8 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
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ionmov8 3 ntime8 3 toldff8 1.0d-8 tolmxf8 1.0d-5
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optcell8 1 ecutsm8 0.5 dilatmx8 1.1 nline8 6
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occopt9 1
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nkpt9 1 istwfk9 1 toldfe9 1.0d-10
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nsppol9 2
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spinmagntarget9 0.0d0
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ixc9 1
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nstep 5 # For testing purpose only
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ecut 16. pawecutdg 50. diemac 12.0d0 enunit 2
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ixc 2
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acell 3*7.0
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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xred 0.0 0.0 0.0
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0.22 0.22 0.22
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chksymtnons 0
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znucl 6
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kptopt 0
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nband 12 occ 4*2 8*0
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ntypat 1 typat 1 1 natom 2
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timopt 0
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iomode 0 # Only for testing purposes
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fftalg 401 #only for testing purpose
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autoparal 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "6c_lda.paw"
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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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#%% [paral_info]
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#%% nprocs_to_test = 4
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#%% max_nprocs = 4
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#%% [NCPU_4]
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#%% files_to_test = t26_MPI4.abo, tolnlines= 100, tolabs= 1.01e-1, tolrel= 9.0e-1, fld_options = -ridiculous
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#%% [extra_info]
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#%% keywords = PAW
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#%% authors = Unknown
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#%% description =
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#%% C-diamond, Bulk, 2 atoms, paral_kgb, with PAW.
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#%% Test of ground state with different occs(7 and 0),
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#%% and also ionmov 2. Only with 4 procs.
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#%% Similar to test paral_22 but test the automatic parallelisation
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#%% topics = parallelism
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#%%<END TEST_INFO>
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