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euX
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euX/bands-rel_vs_nonRel: comparison between scalar-relativistic and fully-reltivistic calculations. In the scalar-relativistic case, the hubbard parameters have been recalculated using non-relativistic pseudopotentials.

euX/enthalpy: for each functional (lda,pbesol), material (oxygen=euo, selenium=euse etc...), functional (plusU=DFT+U, relaxDFT=DFT) and crystal phase(NaCl=fm3m, CsCl=pm3m), a series of calculation at different volumes are performed, which inputs are, for example, in euX/enthalpy/lda/oxygen/relaxDFT/NaCl. For each element, the enthalpies of each phase - with and without the +U correction - are in the text files enthalpy{phase}_{functional}.txt, and are e.g. in euX/enthalpy/lda/oxygen. 2 python scripts used to obtain the files enthalpy{phase}_{functional}.txt and print the critical pressures, are enthalpy.py and criticP.py, within euX/enthalpy. For the CsCl(pm3m) phase, the Hubbard parameters have been recalculated within, for example, the corresponding folder in euX/enthalpy/pbesol/oxygen/plusU/hp-CsCl.

euX/hp-lattPar-bulkMod: in this folder, for each functional (lda/pbesol) and material (oxygen=euo, selenium=euse etc...), there are the calculations of the Hubbard parameters for the fm3m phase with fully-relativistic ultrasoft pseudopotentials, for example in euX/hp-lattPar-bulkMod/lda/oxygen. In the deeper folders euX/hp-lattPar-bulkMod/lda/oxygen/{plusU/relaxDFT} there are the structural relaxations at the DFT+U and the DFT levels of theory, and in the subsequents euX/hp-lattPar-bulkMod/lda/oxygen/{plusU/relaxDFT}/bulk there are the results for the calculation of the bulk modulus.

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cd2os2o7
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for each magnetic ordering (2in2out, 3in1out, aiao), in the folder e.g. cd2os2o7/2in2out, there are the initial DFT calculations, together with the folders HP, pDOS and vc-relax. In the first, there are the calculations of the Hubbard parameters; in pDOS there are the calculated projected density of states, and finally in vc-relax there are the structural optimizations.