mirror of https://github.com/abinit/abinit.git
64 lines
1.2 KiB
Plaintext
64 lines
1.2 KiB
Plaintext
#
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# H2O molecule in a big box. Try to use Damiens Poisson cutoff
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#
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acell 3*10 # not that big a box
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natom 3
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ntypat 2
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znucl 1 8
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typat 1 1 2
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# eventually add 1/2 box size to center molecule
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xcart
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0.610145 0.730174 0.
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0.610145 -0.730174 0.
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0. 0. 0. Angstrom
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nstep 100
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#tolwfr 1.0e-20
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tolrff 1.e-3
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nband 30
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nbdbuf 5
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ecut 40.
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ngkpt 1 1 1
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nshiftk 1
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shiftk 0 0 0
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# molecule relaxation
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#ntime 10
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#ionmov 2
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#optcell 0
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#tolmxf 1.0e-7
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# poisson solver set for 0 boundary conditions (isolated system!)
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icoulomb 1
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# etsfio stuff
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#prtvxc 1
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#iomode 3
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istwfk 1
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# Avoid print densities, wavefunctions and eigenvalues
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prteig 0
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prtden 0
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prtwf 0
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pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
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pseudos "1h.1.hgh, 8o.6.hgh"
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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 = 1, tolabs = 1.000e-04, tolrel = 7.600e-05
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = D. Caliste
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#%% keywords =
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#%% description =
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#%% H2O in isolated boundary conditions (plane waves, NC), try tu use Damiens Poisson cutoff.
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#%% Water molecule with HGH pseudo-potentials. This checks that a negative
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#%% value in rhor will not make the Poisson solver crashes on XC computation.
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#%%<END TEST_INFO>
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