mirror of https://github.com/abinit/abinit.git
99 lines
1.4 KiB
Plaintext
99 lines
1.4 KiB
Plaintext
# Fe LDA+U
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# Tests various usepawu (>0 and <0)
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#OPTIONS AND DATASETS
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prtvol 3
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pawprtvol -3
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nline 12
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tolvrs 1.0d-15
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chksymbreak 0
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ndtset 8
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nstep1 21
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nstep2 21
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nstep3 31
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nstep4 31
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nstep5 33
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nstep6 33
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nstep7 31
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nstep8 31
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optdcmagpawu1 1
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optdcmagpawu2 1
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optdcmagpawu3 1
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optdcmagpawu4 1
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optdcmagpawu5 3
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optdcmagpawu6 3
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optdcmagpawu7 3
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optdcmagpawu8 3
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usepawu1 1
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usepawu2 -1
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usepawu3 4
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usepawu4 -4
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usepawu5 1
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usepawu6 -1
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usepawu7 4
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usepawu8 -4
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# SPIN
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nsppol 1
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nspinor 2
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nspden 4
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spinat 1.0 1.0 1.0
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# CONVERGENCE PARAM
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ecut 14
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pawecutdg 30
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nband 24
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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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#Definition of the unit cell
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acell 3*5.42
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rprim -0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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# POINTSK
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kptopt 3
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ngkpt 1 1 1
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nshiftk 1
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shiftk 0.0 0.0 0.0
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# DFT+U
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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 1.0000 eV
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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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#%% t78.abo, tolnlines = 23, tolabs = 1.100e-04, tolrel = 2.000e-03, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = L. Baguet
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#%% keywords = PAW, DFTU
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#%% description =
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#%% Tests various usepawu on Fe. usepaw=X should give the same result than usepawu=-X.
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#%% topics = DFT+U
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#%%<END TEST_INFO>
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