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kumagai-group / pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
https://kumagai-group.github.io/pydefect/
MIT License
46 stars 18 forks source link

One more MPRestError #10

Closed similt closed 1 year ago

similt commented 1 year ago

When I execute the below command : pydefect_util cefm -a atom_energies.yaml -e Mg Al O

I am getting:

INFO: -- Settings from vise.yaml: INFO: INFO: -- Settings from pydefect.yaml: INFO: Traceback (most recent call last): File "/home/user/Downloads/anaconda3/bin/pydefect_util", line 8, in sys.exit(main()) File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/pydefect/cli/main_util.py", line 133, in main args.func(args) File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/pydefect/cli/main_util_functions.py", line 24, in composition_energies_from_mp composition_energies = make_composition_energies_from_mp( File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/pydefect/cli/vasp/make_composition_energies_from_mp.py", line 28, in make_composition_energies_from_mp entries: List[ComputedEntry] = MpEntries(elements).materials File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/pydefect/util/mp_tools.py", line 55, in init self.materials = m.get_entries( File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/mp_api/client/mprester.py", line 518, in get_entries docs = self.thermo.search( File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/mp_api/client/routes/thermo.py", line 136, in search return super()._search( File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/mp_api/client/core/client.py", line 956, in _search return self._get_all_documents( File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/mp_api/client/core/client.py", line 1005, in _get_all_documents File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/mp_api/client/core/client.py", line 1005, in _get_all_documents results = self._query_resource( File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/mp_api/client/core/client.py", line 294, in _query_resource data = self._submit_requests( File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/mp_api/client/core/client.py", line 440, in _submit_requests initial_data_tuples = self._multi_thread( File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/mp_api/client/core/client.py", line 661, in _multi_thread data, subtotal = future.result() File "/home/user/Downloads/anaconda3/lib/python3.9/concurrent/futures/_base.py", line 439, in result return self.get_result() File "/home/user/Downloads/anaconda3/lib/python3.9/concurrent/futures/_base.py", line 391, in get_result raise self._exception File "/home/user/Downloads/anaconda3/lib/python3.9/concurrent/futures/thread.py", line 58, in run result = self.fn(*self.args, **self.kwargs) File "/home/user/Downloads/anaconda3/lib/python3.9/site-packages/mp_api/client/core/client.py", line 763, in _submit_request_and_process raise MPRestError( mp_api.client.core.client.MPRestError: REST query returned with error status code 400 on URL https://api.materialsproject.org/thermo/?_fields=entries&formula=e_above_hull&_limit=500 with message: Problem processing one or more provided formulas.

yuuukuma commented 1 year ago

Sorry, now "pydefect_util cefm" is not supported, so I will remove it in the near future.

similt commented 1 year ago

@yuuukuma Could you tell me how to generate phase diagram, when MgAl2O4 is doped with element X and pydefect_vasp mp -e Mg Al O X --e_above_hull 0.0005 does not create any composition of X? (My aim is to calculate chemical potential when Mg is replaced with X)

yuuukuma commented 1 year ago

It sounds strange. When using the old Materials Project api key, pydefect_vasp mp -e Mg Al O Ca --e_above_hull 0.0005 generates these directories. Al2O3_mp-1143/ Ca4MgAl3_mp-640340/ CaAl2_mp-2404/ CaMg2_mp-2432/ Ca_mp-1183484/ Mg17Al12_mp-2151/ MgO_mp-1265/ mol_O2/ Al_mp-134/ Ca6Al7O16_mp-721592/ CaAl4O7_mp-4867/ CaMg_mp-1039148/ Ca_mp-132/ MgAl2O4_mp-3536/ Mg_mp-1094122/ Ca11Al14O32_mp-33318/ Ca8Al3_mp-1190736/ CaMg149_mp-1184449/ CaO_mp-2605/ Mg149Al_mp-1185596/ MgAl2_mp-1094116/

Could you let me know which directories are generated?

yuuukuma commented 1 year ago

I also tried new MP api, and found the following directories including Ca compounds. Al11O18_mp-1229215/ Ca4MgAl3_mp-640340/ CaAl4O7_mp-4867/ CaO2_mp-634859/ Mg17Al12_mp-2151/ Mg_mp-1056702/ Al2O3_mp-1143/ Ca6Al7O16_mp-721592/ CaMg149_mp-1184449/ CaO_mp-2605/ MgAl2O4_mp-3536/ mol_O2/ Al_mp-134/ Ca8Al3_mp-1190736/ CaMg2_mp-2432/ Ca_mp-45/ MgAl2_mp-1094116/ Ca11Al14O32_mp-33318/ CaAl2_mp-2404/ CaMg_mp-1039148/ Mg149Al_mp-1185596/ MgO_mp-1265/

similt commented 1 year ago

I was trying pydefect_vasp mp -e Rb In Cl Cu --e_above_hull 0.0005 Initiallay there were no folders. But now rerunning the above command gives enough compounds!