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Fix VASP input output example.
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shyuep committed Jun 28, 2024
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921 changes: 0 additions & 921 deletions notebooks/2013-01-01-Bandstructure of NiO.ipynb
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43 changes: 19 additions & 24 deletions notebooks/2013-01-01-Calculating Reaction Energies with the Materials API.ipynb
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},
{
"cell_type": "code",
"execution_count": null,
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"# Uncomment the subsequent lines in this cell to install dependencies for Google Colab.\n",
"# !pip install pymatgen==2022.7.19\n",
"from __future__ import annotations"
"# !pip install pymatgen==2022.7.19"
]
},
{
"cell_type": "code",
"execution_count": null,
"execution_count": 2,
"metadata": {},
"outputs": [
{
"data": {
"application/vnd.jupyter.widget-view+json": {
"model_id": "a2df3dedded4417a9585b20941e0c078",
"version_major": 2,
"version_minor": 0
},
"text/plain": [
"Retrieving ThermoDoc documents: 0%| | 0/176 [00:00<?, ?it/s]"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Caculated\n",
"CaO + CO2 -> CaCO3\n",
"Reaction energy = -146.67299148102813 kJ mol^-1\n",
"Experimental\n",
"CaO + CO2 -> CaCO3\n",
"Reaction energy = -178.30000000000064 kJ mol^-1\n"
"Reaction energy = -146.61075988908848 kJ mol^-1\n"
]
}
],
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"\n",
"print(\"Caculated\")\n",
"print(reaction)\n",
"print(\"Reaction energy = {}\".format(energy.to(\"kJ mol^-1\")))\n",
"print\n",
"\n",
"# The following portions demonstrate how to get the experimental values as well.\n",
"exp_CaO = mpr.get_exp_entry(\"CaO\")\n",
"exp_CaCO3 = mpr.get_exp_entry(\"CaCO3\")\n",
"\n",
"# Unfortunately, the Materials Project database does not have gas phase experimental entries. This is the value from NIST. We manually create the entry.\n",
"# Exp entries should be in kJ/mol.\n",
"exp_CO2 = ComputedEntry(\"CO2\", -393.51)\n",
"\n",
"exp_reaction = ComputedReaction([exp_CaO, exp_CO2], [exp_CaCO3])\n",
"\n",
"print(\"Experimental\")\n",
"print(exp_reaction)\n",
"print(f\"Reaction energy = {exp_reaction.calculated_reaction_energy} kJ mol^-1\")"
"print(\"Reaction energy = {}\".format(energy.to(\"kJ mol^-1\")))"
]
}
],
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193 changes: 146 additions & 47 deletions notebooks/2017-04-14-Inputs and Analysis of VASP runs.ipynb
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25 changes: 25 additions & 0 deletions notebooks/Al-band/INCAR
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ALGO = All
EDIFF = 1e-05
ENAUG = 1360.0
ENCUT = 680.0
ICHARG = 11
ISMEAR = 0
ISPIN = 1
ISYM = 0
KPOINT_BSE = -1 0 0 0
LAECHG = False
LASPH = True
LCHARG = False
LELF = True
LMIXTAU = -1
LORBIT = 11
LREAL = Auto
LVHAR = False
LVTOT = True
LWAVE = False
METAGGA = R2scan
NBANDS = 6
NELM = 200
NSW = 0
PREC = Accurate
SIGMA = 0.2
216 changes: 216 additions & 0 deletions notebooks/Al-band/KPOINTS
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9 changes: 9 additions & 0 deletions notebooks/Al-band/POSCAR
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Al1
1.0
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Al
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