mirror of https://github.com/abinit/abinit.git
84 lines
1.6 KiB
Plaintext
84 lines
1.6 KiB
Plaintext
# Fe in GGAU with usepawu=4
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# Test done in comparison to [[cite:Chen2016a]]
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#OPTIONS AND DATASETS
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ndtset 1
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prtvol 3
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pawprtvol -3
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iscf 3
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nstep 10
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tolvrs 1.0d-10
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chksymbreak 0
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# CONVERGENCE PARAM
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ecut 14
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pawecutdg 30
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nband 12
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occopt 7
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tsmear 1600 K
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# PHYSICAL DATA
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natom 1 ntypat 1 typat 1
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znucl 26.0
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xred 0.d0 0.d0 0.d0
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rprim 1.0 0.0 0.0
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0.5 0.5 0.5
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0.0 0.0 1.0
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acell 3*5.41
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# POINTSK
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kptopt 1
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ngkpt 6 6 6
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nshiftk 1
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shiftk 1/2 1/2 1/2
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# SPIN
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nsppol 2
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nspden 2
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spinat 0.0 0.0 4.0
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# DFT+U
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usepawu 4
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dmatpuopt 2
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lpawu 2
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upawu 6.0000 eV
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jpawu 0.0000 eV
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usedmatpu 8
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dmatpawu
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0.74105 0.00000 0.00000 0.00000 0.00000
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0.00000 0.74105 0.00000 0.00000 0.00000
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0.00000 0.00000 0.85515 0.00000 0.00000
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0.00000 0.00000 0.00000 0.74105 0.00000
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0.00000 0.00000 0.00000 0.00000 0.85515
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0.49984 0.00000 0.00000 0.00000 0.00000
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0.00000 0.49984 0.00000 0.00000 0.00000
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0.00000 0.00000 0.15478 0.00000 0.00000
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0.00000 0.00000 0.00000 0.49984 0.00000
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0.00000 0.00000 0.00000 0.00000 0.15478
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pp_dirpath "$ABI_PSPDIR"
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pseudos "26fe.lda2.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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#%% files_to_test =
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#%% t35.abo, tolnlines = 22, tolabs = 1.000e-06, tolrel = 5.000e-04
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = B. Amadon
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#%% keywords = PAW, DFTU
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#%% description =
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#%% Test to use usepawu=4
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#%% Test done in comparison to [[cite:Chen2016a]].
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#%% topics = DFT+U
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#%%<END TEST_INFO>
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