mirror of https://github.com/abinit/abinit.git
52 lines
1.5 KiB
Plaintext
52 lines
1.5 KiB
Plaintext
# 8-atom Si cube, low ecut, k=(111)/4 (no symm) for relaxation tests.
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# One atom displaced from the equilibrium position.
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# Forces are completely nutty with k=0
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acell 3*10.26311d0
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diemac 12.0d0
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ecut 2.99
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enunit 2
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kptopt 0
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iscf 3 kpt 1 1 1 -1 1 1 1 -1 1 1 1 -1 kptnrm 4
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natom 8 nband 16
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nkpt 4
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nstep 15
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nsym 1
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ntime 6 ntypat 1
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occ 16*2.0d0 occopt 0
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prtden 1
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rprim 1 0 0 0 1 0 0 0 1
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tolwfr 1.0d-14
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typat 8*1
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wtk 4*1
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xred .001000000000 .000000000000 .000000000000
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.250000000000 .250000000000 .250000000000
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.000000000000 .500000000000 .500000000000
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.250000000000 .750000000000 .750000000000
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.500000000000 .000000000000 .500000000000
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.750000000000 .250000000000 .750000000000
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.500000000000 .500000000000 .000000000000
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.750000000000 .750000000000 .250000000000
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znucl 14
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t40.abi, t41.abi
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#%% [files]
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#%% files_to_test = t40.abo, tolnlines= 1, tolabs= 1.000e-02, tolrel= 6.201e-05
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#%% [shell]
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#%% post_commands = ww_mv t40o_DEN t41_DEN
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC
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#%% description =
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#%% 8-atom Si cube with one atom displaced from the equilibrium
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#%% position, to set up DEN file for next test.
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#%%<END TEST_INFO>
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