mirror of https://github.com/abinit/abinit.git
81 lines
1.9 KiB
Plaintext
81 lines
1.9 KiB
Plaintext
# Oxygen molecule, treated with fixed occupation numbers with LDA.
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ndtset 5
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#For the dtset 1, just make a BFGS optimization with one image
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nimage1 1
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mixesimgf1 1.0
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#For the dtset 2-4, make a BFGS of the linear combination of two images
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nimage 2
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occ_2img 5*1 0.7765 0.2235 0.0 5*1 0.7765 0.2235 0.0
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mixesimgf2 1.0 0.0
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mixesimgf3 0.0 1.0
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mixesimgf4 -14.0 15.0
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mixesimgf5 -19.0 20.0
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#Parameters for the image dynamics
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imgmov 6
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ntimimage 10
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tolimg 1.0d-8
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mixesimgf 1.0
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imgwfstor 1
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#Optimization of structure
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ionmov 2
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#ntime 10 # Irrelevant, since imgmov 6 is used : the number of timestep will be governed by imgmov
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#Structure
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ntypat 1
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znucl 8.0
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natom 2
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typat 1 1
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acell 5.000 9.000 10.000
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xred 0.0 0.0 0.1260 0.0 0.0 -0.1260
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#K-points
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kptopt 0
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nkpt 1
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kpt 3*0.0
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#Electronic structure
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nsppol 2
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nband 8 8
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occopt 0
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occ 7*1 1*0 5*1 3*0
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#Other
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diemac 2.0d0
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ecut 13.00
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nstep 30
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tolvrs 1.0d-10
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/8o.pspnc"
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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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#%% t20.abo, tolnlines =0, tolabs =0, tolrel = 0.0E-8, fld_options=-medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords = NC
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#%% description =
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#%% O2 (spin-polarized, non-linear XC core correction, LDA)
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#%% Fixed occupation numbers. imgmov 6 + ionmov 2 algorithm.
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#%% dataset 1 : Broyden for one image
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#%% dataset 2 : Broyden for two images, but only the first one has non-zero weight.
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#%% dataset 3 : Broyden for two images, but only the second one has non-zero weight.
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#%% dataset 4 : Broyden for two images, with weights such that the first image has still lower energy than the second
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#%% dataset 5 : Broyden for two images, with weights such that the second image has now lower energy than the first.
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#%% Geometries that mimimize the linear combination of energy at fixed Lagrange parameters can thus be found.
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#%%<END TEST_INFO>
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