Table 1 Calculated melting temperatures, computational details and a comparison with experiment.

Systems¹	Melting temperature		Pseudopotentials¹		N³	kmesh	∑n⁴	CPU	Days⁵
	DFT¹ (K)	Expt. (K)	Type, date	crc32²				Hours
Mo_pv, bcc	2813 ± 32	2896	Mo_pv 04Feb2005	d801c707	128	Baldereschi⁶	36	29,000	16
Mo_v, bcc	2684 ± 45	2896	Mo 08Apr2002	1e5d34e8	128	Baldereschi	22	8,000	8
Ru_pv, hcp	2550 ± 34	2607	Ru_pv 06Sep2000	eda9ac22	152	Baldereschi	33	139,000	51
Ru_v, hcp	2435 ± 33	2607	Ru 06Sep2000	7379ca09	152	Auto 20⁷	30	79,000	33
Ta_pv, bcc	3194 ± 40	3290	Ta_pv 07Sep2000	cafd6a5c	108	Baldereschi	38	54,000	24
Ta_v, bcc	2958 ± 32	3290	Ta 17Jan2003	5fdd7941	108	Baldereschi	38	32,000	23
W_sv, bcc	3529 ± 64	3695	W_sv 04Sep2015	2d9d07b5	128	Baldereschi	32	20,000	11
W_pv, bcc	3469 ± 45	3695	W_pv 06Sep2000	4a7e311f	128	Baldereschi	30	39,000	18
W_v, bcc	3497 ± 54	3695	W 08Apr2002	b4472f00	128	Auto 20	22	36,000	49
Re_pv, hcp	3087 ± 59	3459	Re_pv 06Sep2000	09822937	128	Baldereschi	25	150,000	43
Re_v, hcp	3081 ± 93	3459	Re 17Jan2003	86f87aff	128	Baldereschi	21	59,000	30
Mo₁₉Ru₃₅Ta₂W₈, hcp	2542 ± 29	–	W_sv, others M_pv		128	Baldereschi	36	40,000	21
Mo₁₉Ru₃₅Ta₂W₈, hcp	2415 ± 61	–	M_v		128	Baldereschi	48	39,000	21
Ru₂ReW, hcp	2537 ± 38	–	M_v		152	Auto 20	26	105,000	50
Ru₂ReTa, hcp	2164 ± 57	–	M_v		152	Auto 20	32	93,000	36

¹ PAW and PBE were employed. “v”, “pv”, “sv” and dates denote different pseudo-potentials. “v” stands for valence elections only, while “pv” means semicore elections p states were also treated as valence states. For W, even s semicore elections were relaxed. Supercell size was approximately 20 × 10 × 10 Å³ in all calculations. Default energy cutoffs were set and Pulay stress was included.
² Title, date and type do not uniquely characterize a pseudo-potential. Here we identify a pseudo-potential with a 32-bit CRC function of the POTCAR³¹.
³ Number of atoms in the supercell.
⁴ Total number of MD trajectories sampled.
⁵ Physical time spent.
⁶ A special Baldereschi mean-value point in the Brillouin zone, (1/4,1/4,1/4).
⁷ Automatic generation of k-points (see VASP manual).

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