mirror of https://github.com/abinit/abinit.git
88 lines
2.0 KiB
Plaintext
88 lines
2.0 KiB
Plaintext
ndtset 8
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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 5 toldff5 1.0d-6 tolmxf5 1.0d-5
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occopt6 7 tsmear6 0.001
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nkpt6 1 istwfk6 1
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ionmov6 3 ntime6 5 toldff6 1.0d-6 tolmxf6 1.0d-5
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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 5 toldff7 1.0d-7 tolmxf7 1.0d-5
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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 5 toldff8 1.0d-7 tolmxf8 1.0d-5
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nstep 20
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ecut 10. diemac 12.0d0 enunit 2
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ngfft 6 6 6
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ixc 3
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acell 3*10.366
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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 14
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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 -1
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np_spkpt 1
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npband 2
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bandpp 1
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npfft 2
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paral_kgb 1
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iomode 0 # Only for testing purposes
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#Obsolete entries (now set by default)
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#nsym 0
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#fftalg 401 wfoptalg 4
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#densfor_pred 6 intxc 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14si.phoney_mod"
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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 = t21_MPI4.abo, tolnlines= 12, tolabs= 5.0e-2, tolrel= 4.0e-1, fld_options = -easy
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#%% [extra_info]
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#%% keywords = NC
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#%% authors = Unknown
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#%% description =
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#%% Si, Bulk, 2 atoms , paral_kgb.
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#%% Test of ground state with different occs(7 and 0),
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#%% and also ionmov 2. Only with 0 and 4 procs.
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#%% topics = parallelism, MolecularDynamics
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#%%<END TEST_INFO>
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