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update vasp neb tests
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@hsulab
hsulab committed Apr 6, 2024
1 parent 0ad2960 commit e08e585
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5 changes: 3 additions & 2 deletions pytest.ini
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[pytest]
markers =
basic: mark tests as basic
vasp: marks tests as vasp (mpirun needed!!)
basic: mark tests as basic
vasp: marks tests as vasp (mpirun needed!!)
vasp_rxn: marks tests as vasp (mpirun needed!!)
42 changes: 42 additions & 0 deletions tests/reactor/vasp/assets/CO+O_mep.xyz
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Lattice="4.8585629 -2.8050926 0.0 0.0 5.6101852 0.0 0.0 0.0 18.87104555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-115.02573535 stress="0.021207842855074075 -0.0002961034344410277 -1.5104452084637485e-06 -0.0002961034344410277 0.021165993536385024 -0.0008111465259997883 -1.5104452084637485e-06 -0.0008111465259997883 0.0011085045037751184" free_energy=-115.09476686 pbc="T T T"
C 2.45332000 4.13070000 8.84920000 -0.00387900 0.00926400 0.02836200
O 2.48203000 4.11036000 10.00570000 -0.01651600 0.01402000 -0.04300600
O 0.80406000 1.34537000 8.07289000 -0.00166900 0.01152300 0.00004700
Pt 3.23906000 2.80506000 2.29038000 0.02089600 -0.08249300 0.22494900
Pt 0.80978000 4.20761000 2.29038000 -0.05421300 -0.04292600 0.23440400
Pt 0.00000000 0.00000000 0.00000000 -0.04633900 -0.05867100 -0.08703900
Pt 0.00000000 2.80509000 0.00000000 -0.03348300 0.07546900 -0.07167200
Pt 2.42928000 1.40255000 0.00000000 0.07009800 0.01953500 -0.07114700
Pt 2.42928000 -1.40255000 0.00000000 -0.00189900 0.00760600 -0.34997200
Pt 3.23906000 -0.00003000 2.29038000 0.02941200 0.01422500 0.23090200
Pt 0.80978000 1.40252000 2.29038000 0.01280900 -0.02505200 -0.02020700
Pt 1.62634000 -0.04614000 4.55970000 0.00710200 0.00493400 -0.01829500
Pt 1.63272000 2.79381000 4.56481000 0.01339900 -0.01686100 -0.01925400
Pt 4.04819000 1.36555000 4.66785000 0.00610300 0.01279400 0.00284600
Pt 4.03661000 -1.43613000 4.55818000 -0.03757300 0.00070500 -0.00703400
Pt -0.03027000 2.78435000 6.88135000 -0.00588600 -0.00066000 -0.00637900
Pt -0.02593000 5.51285000 6.88921000 -0.01210500 0.02070400 -0.01957800
Pt 2.46814000 1.34036000 6.88394000 0.01683200 0.02029800 -0.01262600
Pt 2.41780000 4.14150000 6.98866000 0.03691200 0.01558600 0.00469700
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Lattice="4.8585629 -2.8050926 0.0 0.0 5.6101852 0.0 0.0 0.0 18.87104555" Properties=species:S:1:pos:R:3:forces:R:3 energy=-115.2483062 stress="0.030929448948803433 0.00026582587367136797 -3.782354530285254e-05 0.00026582587367136797 0.03253016510375483 0.0008038814093772601 -3.782354530285254e-05 0.0008038814093772601 0.0017199102547283903" free_energy=-115.32112284 pbc="T T T"
C 2.47327000 3.28645000 8.94561000 -0.00939400 -0.00111700 -0.00470300
O 2.47788000 4.10390000 9.83667000 0.00283500 0.00029800 0.00846800
O 2.48591000 1.99837000 8.93458000 0.00176800 -0.03380700 -0.00466200
Pt 3.23906000 2.80506000 2.29038000 0.03306900 0.00899900 0.12552900
Pt 0.80978000 4.20761000 2.29038000 0.07391800 0.07351100 0.15706100
Pt 0.00000000 0.00000000 0.00000000 -0.02762900 0.00239100 -0.04707200
Pt 0.00000000 2.80509000 0.00000000 -0.07011000 0.00745900 -0.21403000
Pt 2.42928000 1.40255000 0.00000000 0.03379000 0.01847900 -0.08287800
Pt 2.42928000 -1.40255000 0.00000000 0.02271500 0.01785700 -0.05544200
Pt 3.23906000 -0.00003000 2.29038000 -0.05925800 -0.01320600 0.23631000
Pt 0.80978000 1.40252000 2.29038000 0.02147500 -0.01058200 -0.05471900
Pt 1.67148000 -0.00909000 4.61985000 -0.00481900 -0.03435100 0.00498500
Pt 1.63894000 2.79056000 4.56007000 -0.01603900 -0.01070400 -0.00996300
Pt 4.05616000 1.37270000 4.54527000 0.00462400 0.00936400 -0.01311000
Pt 4.05053000 -1.43624000 4.56178000 -0.00210600 -0.03570600 -0.01479700
Pt -0.00828000 2.70406000 6.80813000 -0.01934700 0.01768200 -0.00894500
Pt 0.02933000 5.50342000 6.80678000 0.01096700 -0.00002500 -0.00675400
Pt 2.41621000 1.28040000 6.93842000 -0.00285100 -0.01608100 0.00557400
Pt 2.43922000 4.07970000 7.01011000 0.00639100 -0.00046000 -0.02085200
39 changes: 39 additions & 0 deletions tests/reactor/vasp/assets/INCAR
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# GENERAL
SYSTEM = TEST # system name
NWRITE = 2 # verbosity flag, 0|1|*2|3|4
ISTART = 0 # 0 New | 1 Restart

# WRITING
LCHARG = .FALSE. # if write CHGCAR
LWAVE = .FALSE. # if write WAVECAR
LORBIT = 10

# PARALLEL
NPAR = 4 # NCORE=ncores/NPAR

# ELECTRONIC
ENCUT = 300 # energy cutoff
PREC = NORMAL # precision
EDIFF = 1.0E-5 # stopping criterion for electronic updates
NELM = 180 # maximium number of ionic updates
NELMIN = 4 # minimium number of ionic updates

# MAGNETIC
ISPIN = 1 # *1 no | 2 yes

# SMEARING
ISMEAR = 0 # -5 DOS | 0 large cell | 1 metal
SIGMA = 0.1 # smearing parameter

# ALGO
ALGO = Fast # algorithms for electronic self-consistent
LREAL = Auto # if calculation done in real spcae
ISYM = 0 # 0 off | 1 on | 2 charge | 3 no charge

# IONIC (This part will be automatically set by gdpx!!)
EDIFFG = 0.00001 # stopping criterion for ionic updates
NSW = 0 # number of steps for ionic updates
IBRION = 2 # 0 MD | 1 quasi-Newton | 2 CG | 3 damped-MD | 5 FC
ISIF = 2 # 0 MD | *2 | 3 lat opt
POTIM = 0.2 # ionic step size / MD time step

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