mirror of https://github.com/abinit/abinit.git
80 lines
1.2 KiB
Plaintext
80 lines
1.2 KiB
Plaintext
#spin
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nsppol 1
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nspden 4
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nspinor 2
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spinat 2 0 0
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-2 0 0
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0 0 0
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0 0 0
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#Parameters
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nstep 8
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ecut 8
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pawecutdg 10
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toldfe 1.0d-6
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nband 60
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nbdbuf 8
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occopt 7 tsmear 0.015
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#Structural parameters
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natom 4
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ntypat 2
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typat 1 1 2 2
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znucl 28 8
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xred 0 0 0
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0.0 0.0 0.5
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0.5 0.5 0.25
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0.5 0.5 0.75
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acell 3*7.92
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rprim 0.0 1/2 1/2
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1/2 0.0 1/2
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1.0 1.0 0.0
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# Kpoint Grid
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kptopt 4
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ngkpt 2 2 2
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# LDA+U
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usepawu 1
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lpawu 2 -1
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upawu 4.0 0.0 eV
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jpawu 0.9 0.0 eV
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prtwf 0
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nsym 1
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irdwfk 0
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nline 3
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prt_lorbmag 1
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diemixmag 0.2
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diemix 0.1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "28ni.paw, 8o.2.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_gnu_13.2_serial
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#%% [files]
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#%% files_to_test =
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#%% t112.abo, tolnlines = 50, tolabs = 1.000e-02, tolrel = 1.000e-03
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = A. Sasani, E. Bousquet.
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#%% keywords = PAW, DFTU, prt_lorbmag
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#%% description =
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#%% Test for the printing of the local orbital magnetic moment
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#%% of NiO (fcc supercell with 2 Ni and 2 O atoms).
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#%% Cut-off and k-points are unrealistic.
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#%% Works only in the case of PAW and DFT+U
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#%%<END TEST_INFO>
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