mirror of https://github.com/abinit/abinit.git
81 lines
1.9 KiB
Plaintext
81 lines
1.9 KiB
Plaintext
#Spin
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nsppol 1
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nspden 2
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nspinor 1
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spinat 0 0 1
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0 0 -1
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0 0 0
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0 0 0
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#Parameters
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nstep 50
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ecut 15
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pawecutdg 30
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toldfe 1.0d-6
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nband 40
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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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ngkpt 2 2 2
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chksymbreak 0 # The k point grid is not symmetric, but the calculations being for the ground-state, this is not a problem.
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# DFT+U
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usepawu 2
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lpawu 2 -1
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upawu 8.0 0.0 eV
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jpawu 0.8 0.0 eV
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#Density matrix
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usedmatpu 5
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dmatpawu
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#Occupation matrix for spin 1 and atom 1
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0.90036 0.00000 -0.00003 0.00000 0.00000
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0.00000 0.90036 -0.00001 0.00000 0.00002
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-0.00003 -0.00001 0.91309 -0.00001 0.00000
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0.00000 0.00000 -0.00001 0.90036 -0.00002
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0.00000 0.00002 0.00000 -0.00002 0.91309
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#Occupation matrix for spin 1 and atom 2
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0.89677 -0.00001 0.00011 -0.00001 0.00000
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-0.00001 0.89677 0.00006 0.00001 -0.00010
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0.00011 0.00006 0.11580 0.00006 0.00000
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-0.00001 0.00001 0.00006 0.89677 0.00010
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0.00000 -0.00010 0.00000 0.00010 0.11580
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pbe_std/Ni.xml, Psdj_paw_pbe_std/O.xml"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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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#%% tdftu_4.abo, tolnlines= 1, tolabs= 1.010e-04, tolrel= 4.000e-04, fld_options = -easy
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#%% output_file = "tdftu_4.abo"
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = DFTU, PAW
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#%% description = Fourth run of the DFT+U tutorial
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#%%<END TEST_INFO>
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