mirror of https://github.com/abinit/abinit.git
98 lines
2.4 KiB
Plaintext
98 lines
2.4 KiB
Plaintext
########################################################
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# Crystalline EuO
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# Test of initialisation using occopt=1 (default) and spinmagntarget
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# Computation of dielectric tensor
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########################################################
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ndtset 4
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getwfk -1
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getwfk1 0
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# For different datasets, different determinations of occupation numbers
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occopt1 1
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spinmagntarget1 7
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nstep1 35 # For the other datasets, the number of steps is smaller
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nline1 6
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occopt2 7
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spinmagntarget2 7
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occopt3 7 # No spinmagntarget to initialize dataset 3
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occopt4 7 # No spinat to initialize dataset 4
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spinmagntarget4 7 # But work with spinmagntarget
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spinat4 0 0 0
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0 0 0
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tsmear 0.001
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kptopt 1 # Automatic generation of k points with symmetries
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#Magnetism
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nsppol 2
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spinat 0 0 7
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0 0 0
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#######################################################################
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#Common input variables
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#Definition of the unit cell
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acell 3*9.80
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atom types
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ntypat 2
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znucl 63 8
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#Definition of the atoms
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natom 2
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typat 1 2
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xred 0.0 0.0 0.0
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0.5 0.5 0.5
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#Number of band
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nband 20
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#Definition of the planewave basis set
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ecut 15 # Reduced cut off : should be e.g. 30
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#Definition of the k-point grid
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.0 0.0 0.5
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0.0 0.5 0.0
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0.5 0.0 0.0
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0.5 0.5 0.5
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#Definition of the SCF procedure
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nstep 3
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diemac 4.0
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tolvrs 1.0d-15
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#PAW parameters
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pawecutdg 30
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pawxcdev 0 # Test this value within DFPT
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#DFT+U
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ixc 7
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usepawu 1
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lpawu 3 -1
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upawu 7.5 0.0 eV
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jpawu 0.6 0.0 eV
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Eu_GGA_27e_10p.pawps, O_GGA-rc12_xc0.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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#%% t22.abo, tolnlines= 40, tolabs= 1.1e-1, tolrel= 2.0e-1, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = B. Amadon
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#%% keywords = PAW
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#%% description =
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#%% EuO rock salt structure.
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#%% 27-electron PAW pseudo (4f and 5d are explicitly treated : 4d10 4f7 5s2 5p6 (5d0) 6s2 )
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#%% Test of initialisation using occopt=1 (the default) with non-zero spinmagntarget,
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#%% and also metallic occopt. Also test pawxcdev=0
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#%% topics = DFT+U
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#%%<END TEST_INFO>
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