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* *
* Aflow STEFANO CURTAROLO - Duke University 2003-2019 *
* High-Throughput ab-initio Materials Discovery *
* *
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LATEST VERSION OF THE FILE: materials.duke.edu/AFLOW/README_AFLOW_CCE.TXT
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Written by Rico Friedrich and Corey Oses, 2019
USER INSTRUCTIONS:
(i) GENERAL INFORMATION:
Implementation to obtain corrected DFT formation enthalpies is based on the coordination corrected
enthalpies (CCE) methodology described in:
Friedrich et al., Coordination corrected ab initio formation enthalpies, npj Comput. Mater. 5, 59 (2019);
https://doi.org/10.1038/s41524-019-0192-1.
Please cite this article when using this method and/or this implementation.
The corrections depend on the number of cation-anion bonds and on the cation oxidation state.
The current implementation requires a structure file in VASP5 POSCAR format as input and will
return the CCE corrections for the DFT formation energies for PBE, LDA and SCAN if the oxidation
numbers for each cation can be determined.
The oxidation numbers can be determined in two ways:
- as specified by the user as an input option or
- if both an aflow.in and a Bader charges file in the AFLOW format are present and no oxidation
numbers are given as input, this implementation will try to determine the oxidation numbers based
on this data.
In addition, the user can provide precalculated DFT formation energies for PBE, LDA and SCAN and the
implementation will directly calculate and return the CCE formation enthalpies at both 0 and 298.15K.
If DFT formation energies are provided as additional input, the functionals corresponding to those
energies are required. They need to be given in the same sequence as the precalculated DFT formation
energies they correspond to.
However, when you specify only one formation energy, no functional is required as it is assumed to
be PBE (default).
Details for the options available are explained in the following.
(ii) AVAILABLE OPTIONS:
--cce Prints these user instructions.
--cce=POSCAR_FILE_PATH Provide the path to the structure file in VASP5 POSCAR format.
--oxidation_numbers= Provide as a comma separated list the oxidation numbers. It is
assumed that: (i) one is provided for each atom of the structure and
(ii) they are in the same sequence as the corresponding atoms in the
provided POSCAR file.
--dft_formation_energies= Provide a comma separated list of precalculated DFT formation energies,
they are assumed to be: (i) negative for compounds lower in energy
than the elements, (ii) in eV/cell. Currently, corrections are available
for PBE, LDA and SCAN (no DFT+U yet).
--functionals= Provide a comma separated list with the functionals in the same sequence
as the DFT formation energies they correspond to. These can be:
(i) PBE, (ii) LDA or (iii) SCAN. Default: PBE (if only one DFT formation
energy is provided).
(iii) EXAMPLE INPUT STRUCTURE FOR ROCKSALT MgO:
Mg1O1 [FCC,FCC,cF8] (STD_PRIM doi:10.1 [FCC,FCC,cF8] (STD_PRIM doi:10.1016/j.commatsci.2010.05.010)
1.224745
0.00000000000000 1.73568248770103 1.73568248770103
1.73568248770103 0.00000000000000 1.73568248770103
1.73568248770103 1.73568248770103 0.00000000000000
Mg O
1 1
Direct(2) [A1B1]
0.00000000000000 0.00000000000000 0.00000000000000 Mg
0.50000000000000 0.50000000000000 0.50000000000000 O
(iv) EXAMPLE COMMANDS:
Assuming that AFLOW is in your PATH and you saved the above example structure file for MgO
in the current directory as POSCAR, the following commands can be executed:
aflow --cce=POSCAR --dft_formation_energies=-5.434,-6.220,-6.249 --functionals=PBE,LDA,SCAN --oxidation_numbers=2,-2
This will give you the CCE corrections and CCE formation enthalpies for PBE, LDA and SCAN for MgO.
aflow --cce=POSCAR --dft_formation_energies=-6.220 --functionals=LDA --oxidation_numbers=2,-2
This gives you only the CCE corrections and CCE formation enthalpies for LDA.
aflow --cce=POSCAR --dft_formation_energies=-5.434 --oxidation_numbers=2,-2
This gives you the CCE corrections and CCE formation enthalpies for PBE with a warning that
PBE is assumed as functional.
aflow --cce=POSCAR --oxidation_numbers=2,-2
This gives you only the CCE corrections for PBE, LDA and SCAN.
aflow --cce=POSCAR
This gives you the CCE corrections for PBE, LDA and SCAN if an aflow.in and a Bader charges file
in AFLOW format are present and the oxidation numbers can be determined from them.
(v) AVAILABLE CORRECTIONS:
Currently, corrections are available for:
OXIDES
Ag +1 from Ag2O
Al +3 from Al2O3
As +5 from As2O5
B +3 from B2O3
Ba +2 from BaO
Be +2 from BeO
Bi +3 from Bi2O3
Ca +2 from CaO
Cd +2 from CdO
Co +2 from CoO
Cr +3 from Cr2O3
Cr +6 from CrO3
Cs +1 from Cs2O
Cu +1 from Cu2O
Cu +2 from CuO
Fe +2 from FeO
Fe +3 from Fe2O3
Ga +3 from Ga2O3
Ge +4 from GeO2
Hf +4 from HfO2
Hg +2 from HgO
In +3 from In2O3
Ir +4 from IrO2
K +1 from K2O
Li +1 from Li2O
Mg +2 from MgO
Mn +2 from MnO
Mn +4 from MnO2
Mo +4 from MoO2
Mo +6 from MoO3
Na +1 from Na2O
Nb +2 from NbO
Ni +2 from NiO
Os +4 from OsO2
Os +8 from OsO4
Pb +2 from PbO
Pb +4 from PbO2
Pd +2 from PdO
Rb +1 from Rb2O
Re +4 from ReO2
Re +6 from ReO3
Rh +3 from Rh2O3
Ru +4 from RuO2
Sb +3 from Sb2O3
Sb +5 from Sb2O5
Sc +3 from Sc2O3
Se +4 from SeO2
Si +4 from SiO2(al-quartz)
Sn +2 from SnO
Sn +4 from SnO2
Sr +2 from SrO
Te +4 from TeO2
Ti +2 from TiO
Ti +3 from Ti2O3
Ti +4 from TiO2(rutile)
Tl +1 from Tl2O
Tl +3 from Tl2O3
V +2 from VO
V +3 from V2O3
V +4 from VO2
V +5 from V2O5
W +4 from WO2
W +6 from WO3
Y +3 from Y2O3
Zn +2 from ZnO
Zr +4 from ZrO2
for per- and superoxides
O2 -2 from Li2O2
O2 -1 from KO2