mirror of https://github.com/abinit/abinit.git
95 lines
2.4 KiB
Plaintext
95 lines
2.4 KiB
Plaintext
# fcc Gd.
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# This calculation is not converged with respect to k-points and plane wave cutoff.
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# In the fcc symetry, real harmonics as defined in Abinit do not diagonalise the density matrix.
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# With dmatudiag =1, the diagonalization of the density matrix is done.
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# One can thus check the degeneracy of the density matrix (cf output file).
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# Eigenvectors corresponds to cubic harmonics which diagonalize the density matrix in the cubic symetry.
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#DATASETS AND OPTIONS
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nstep 80
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tolvrs 1.0d-10
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getwfk -1
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pawprtvol 2
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prtvol 3
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nnsclo 5
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nline 5
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#CONVERGENCE PARAMETERS.
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ecut 14
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pawecutdg 40
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occopt 7
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tsmear 0.015
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nband 20
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#PHYSICAL PARAMETERS.
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nsppol 2
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nspden 2
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spinat 0 0 8
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natom 1 ntypat 1 typat 1
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znucl 64.0
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xred 0 0 0
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acell 3*7.4
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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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1/2 1/2 0.0
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## K-POINTS
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nshiftk 4
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kptrlatt 3 0 0 0 3 0 0 0 3
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shiftk 1/2 1/2 1/2
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1/2 0.0 0.0
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0.0 1/2 0.0
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0.0 0.0 1/2
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## DOS
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prtdos 3
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dosdeltae 0.005
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natsph 1
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iatsph 1
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pawprtdos 2
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# DFT+U
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usepawu 1
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lpawu 3 # DFT+U CORRECTION ON f-ORBITALS
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upawu 0.22
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jpawu 0.0368
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dmatpuopt 2 # CHOOSE EXPRESSION OF THE DENSITY MATRIX.
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dmatudiag 1 # DIAGONALISE DENSITY MATRIX
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usedmatpu 5 # IMPOSE DENSITY MATRIX IN THE FIRST 10 STEPS
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dmatpawu 1.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 1.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 1.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 1.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 1.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 1.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 1.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "64gd.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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#%% t19.abo, tolnlines = 40, tolabs = 1.000e-01, tolrel = 7.000e-01, fld_options = -medium;
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#%% t19o_DOS_AT0001, tolnlines = 100, tolabs = 5.100e-01, tolrel = 3.000e-03, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 12
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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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#%% FCC Gadolinium. PAW + U calculation
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#%% Test the imposition of the density matrix (10 first steps) and related variables.
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#%% Test of partial DOS is also done (through the diff of DOS_AT0001)
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#%% topics = DFT+U, AtomCentered
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#%%<END TEST_INFO>
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