mirror of https://github.com/abinit/abinit.git
121 lines
3.9 KiB
Plaintext
121 lines
3.9 KiB
Plaintext
# NaI pSIC-PBE - 8 atom cell. Too small number of atoms, still a polaron forms with an expanded lattice parameter.
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#
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ndtset 5
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#Parameters for the image dynamics
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imgmov 6
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nimage 3
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#ntimimage 30 # This value will give a converged result
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ntimimage 3 # This value is simply to start the optimization.
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tolimg 5.0d-6 # Note that for the time being, this is the only stopping criterion for the itimimage loop, except for ntimimage.
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# It would be better to implement another stopping criterion ...
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prtvol 1
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imgwfstor 0
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mixesimgf -59.00 +80.0 -20.0 # Must be coherent with the occupation numbers
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# Bands and Occupations
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nsppol 2
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nband 32
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occopt 0
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occ_1img 32*1 32*1
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cellcharge_1img 0.0
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occ_2img 31*1 0.975 32*1
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cellcharge_2img 0.025
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occ_3img 31*1 0.950 32*1
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cellcharge_3img 0.050
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# Define the parallelism distribution explicitly, on order to make the user conscious that this is
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# a medium-grained parallelism.
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# autoparal 1
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paral_kgb 1
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npimage 3
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np_spkpt 4
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npband 2
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#XG 20210421 : The next input variables allow a more efficient LOBPCG algorithm. As a side note, without them, the DATASET 4 aborts with
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#a floating point exception in the LOBPCG routines, with a too small residual, apparently problematic. This is to be understood/fixedx..
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bandpp 16 # This variable, combined with npband 2 (so npband*bandpp=nband), allows a more efficient LOBPCG algorithm than the default, at the expense of memory.
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use_gemm_nonlop 1 # Also favoring speed
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###########################################################################
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#Common to all images
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###########################################################################
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# Optimization parameters
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ionmov 2
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tolmxf 1.0d-5 # This criterion is irrelevant in the present status of the code.
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# SCF procedure
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nstep 20
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ecut 17
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pawecutdg 40
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toldff 1.0d-6 # For geometry optimization of linear combination of images, the criterion usually preferred, based on tolrff
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# cannot be used straighforwardly, because each image will have non zero forces,
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# and only the linear combination of forces gives
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diemac 2.0d0
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# k-point grid # Not for production. Simply, to yield one k point thanks to symmetries.
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kptopt 1
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ngkpt 2 2 2
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#Definition of the unit cell
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#acell 3*12.227544 # This is the optimized PAW PBE lattice parameter
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acell 3*13 # Enlarged to stabilize the polaron in the pSICn but not stabilized with cellcharge 1.0
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#Definition of the atom types and unit cell
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ntypat 2
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znucl 11 53
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pp_dirpath "$ABI_PSPDIR/Psdj_paw_pbe_std"
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pseudos "Na.xml, I.xml"
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#Definition of atoms and positions
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natom 8
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typat 4*1 4*2
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natfix 2
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iatfix 5 6
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xred: 0.0 0.0 0.0
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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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0.48 0.02 0.0
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0.02 0.48 0.0
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0.0 0.0 0.5
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0.5 0.5 0.5
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xred+ 12*0.0
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-0.02 0.02 0.0
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0.02 -0.02 0.0
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6*0.0
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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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#%% [paral_info]
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#%% max_nprocs = 24
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#%% nprocs_to_test = 24
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#%% [NCPU_24]
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#%% files_to_test =
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#%% tpsic_02_MPI24.abo, tolnlines = 1000, tolabs = 20.0, tolrel = 0.025
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#%% [extra_info]
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#%% authors = X. Gonze, C. Tantardini
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#%% keywords = pSIC
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#%% description =
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#%% NaI with a sligthly expanded lattice, to allow self-localisation of a hole polaron, using pSIC technique.
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#%% Realistic ecut and reasonable k point sampling, but small cell of only 8 atoms for testing.
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#%% The present test at a set of decreasing I-I interatomic distances
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#%%
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#%% Parallelism until 12 procs is quite efficient. However, setting npband 2 does not bring noticeable improvement.
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#%% Although this is still subject for further investigation, the hypothesis is that the density/xc/potential part
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#%% is not improved with npband 2, while it is actually a major contribution, even with 32 bands.
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#%% Timing analysis is to be performed.
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#%% topics = CrossingBarriers
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#%%<END TEST_INFO>
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