Numerical data for "Fragility of the magnetic order in the prototypical altermagnet RuO2"

This dataset contains the numerical data accompanying the "Fragility of the magnetic order in the prototypical altermagnet RuO2" paper.
Computations were performed using VASP 6.3.2 and WIEN2k 21.1 packages.

It contains the data and gnuplot scripts used to plot Figures 2-6, i.e the dependence of the total energy and local magnetization at the Ru site as a function of the effective Hubbard U parameter for RuO2, the magnetic anisotropy as a function of angle, projected non-magnetic density of states onto Ru d-orbitals, spin-polarized total density of states for majority spin as a function of the effective U parameter and the dependence of local atomic magnetization on hole doping and the effective U parameter.

To produce the figure one simply runs gnuplot script.gnu command with script.gnu a placeholder for a relevant script name.
In the case of VASP computations, the total energy is reported in OUTCAR file at the line containing the free  energy   TOTEN  =  token, the local magnetization in the block after the magnetization token, the effective U parameter is Ueff = U - J, where U and J are defined by LDAUU and LDAUJ tokens in the INCAR file and the hole doping is defined by altering the number of electrons in the system using NELECT token in the INCAR file.

The density of states is calculated using WIEN2k and is stored in case.dos?ev* files with case being a filename, ? be replaced with a number and * be either empty, up or dn.

In Fig. 2 in order to make the plot visually clearer, we subtracted from both energy relations an arbitrary linear function of U; the exact values of a and b here are completely immaterial and we could have chosen other similar values. In LDA+U calculation, one cannot compare total energies (as opposed to the total moments) with differen Us, only different calculations with the same U. The message of Fig. 2 was to compare energies with the same U between magnetic and nonmagnetic LDA+U solutions.

The following POTCARs were used for VASP calculations:
md5sum                            name and location
91f4c7aab413b97880dee28c8d363ff5  potpaw_PBE.52/Ru_sv/POTCAR
38ce74bba1194bccd788f22d688bfc65  potpaw_PBE.52/O/POTCAR

The directory structure is as follows:

• DOS contains the data related to the density of states, as plotted in Fig. 4 (the NM_PDOS subdirectory) and Fig. 5 (the DOS_U subdirectory with GGA_XY directories corresponding to the value of Ueff equal to X.Y eV) 
• Magnetic_anisotropy contains the data for Fig. 3 with the dependence of the total energy on the orientation of the local magnetic moment
• MM_vs_U_eff_vs_NELEC contains the data relevant for Fig. 6: subdirectories N=XX.X0U=Y.Y correspond to the calculation with XX.X electrons and Ueff equal to Y.Y eV
• Total_energy_and_magnetization_vs_U_eff provides the data behind Fig. 2, with Increasing_U_eff and Decreasing_U_eff containing the series calculations of increasing and decreasing Ueff value with subdirectories dn_UX.XX with the value of Ueff being set to X.XX eV
• RuO2.vasp is the used crystal structure in the POSCAR format