From ultrasoft pseudopotentials to the projector augmented-wave method
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Additional excerpts
...Compounds The first-five low-energy metastable structures (total energy relative to the ground state structure) MgPdTe s41 (148) s34 (151) s3 (162) s18 (168) s14 (169) AlNiP s32 (132) s6 (132) s7 (133) s40 (139) s36 (181) AlNiAs s6 (56) s7 (57) s36 (144) s15 (205) s16 (247) AlNiSb s6 (74) s7 (75) s34 (134) s16 (267) s22 (270) AlPtSb s3 (135) s7 (143) s16 (223) s6 (231) s23 (239) GaNiSb s6 (36) s7 (85) s15 (97) s34 (113) s18 (135) GaNiBi s16 (114) s6 (122) s7 (126) s3 (134) s31 (153) GaPtSb s7 (2) s31 (20) s1 (27) s32 (90) s23 (94) InNiSb s7 (17) s6 (25) s34 (118) s16 (125) s22 (182) InPdSb s40 (26) s6 (29) s34 (52) s18 (144) s16 (159) InPtSb s7 (0) s31 (9) s1 (34) s15 (67) s16 (79) ScNiAs s14 (1) s7 (1) s40 (2) s32 (3) s15 (58) ScPdP s7 (1) s32 (1) s40 (1) s26 (31) s4 (33) ScPdAs s32 (1) s7 (1) s40 (2) s4 (12) s26 (15) ScPtBi s16 (466) s32 (487) s2 (516) s31 (598) s14 (610) YNiAs s19 (62) s27 (63) s5 (68) s20 (71) s17 (77) YPdP s2 (1) s10 (1) s6 (1) s32 (1) s29 (2) YPdAs s10 (1) s40 (6) s7 (7) s32 (7) s5 (11) LaNiN s15 (44) s13 (89) s27 (96) s41 (97) s16 (98) LaNiAs s2 (1) s10 (4) s6 (4) s7 (5) s40 (5) LaPtAs s10 (0) s40 (1) s7 (1) s32 (1) s20 (1) TiPdSn s18 (104) s5 (114) s10 (118) s32 (119) s40 (120) ZrNiPb s2 (266) s18 (442) s3 (469) s22 (471) s14 (505) ZrPdPb s37 (78) s2 (185) s18 (235) s5 (257) s6 (324) ZrPtPb s37 (42) s16 (360) s14 (373) s6 (376) s31 (489) HfNiPb s2 (309) s41 (393) s22 (404) s32 (409) s3 (473) HfPdPb s18 (254) s2 (258) s41 (263) s16 (264) s14 (290) HfPtPb s16 (187) s14 (209) s6 (213) s31 (246) s30 (250) ScRhTe s18 (456) s2 (462) s16 (536) s32 (537) s7 (537) GaIrTe s34 (123) s31 (190) s22 (255) s7 (274) s27 (286) AlIrSe s32 (400) s34 (409) s15 (485) s6 (500) s16 (501) TiRhP s40 (0) s22 (3) s7 (3) s26 (150) s4 (152) TiIrP s32 (0) s22 (0) s7 (0) s40 (1) s16 (3) TiIrAs s40 (378) s7 (379) s6 (379) s26 (474) s4 (501) TiIrSb s31 (768) s18 (799) s2 (803) s41 (816) s28 (839) ZrRhBi s18 (544) s2 (554) s16 (585) s6 (598) s14 (683) ZrIrAs s27 (23) s22 (64) s6 (64) s40 (65) s19 (91) ZrIrSb s2 (666) s32 (699) s14 (700) s18 (796) s28 (811) ZrIrBi s16 (497) s6 (517) s34 (526) s31 (533) s3 (581) HfRhP s32 (0) s40 (0) s7 (2) s26 (174) s4 (175) HfRhAs s14 (1) s40 (1) s7 (1) s32 (1) s1 (18) HfRhBi s16 (425) s6 (445) s32 (456) s31 (490) s30 (506) HfIrP s40 (30) s22 (30) s6 (31) s7 (31) s29 (80) HfIrAs s27 (192) s19 (218) s14 (240) s6 (291) s7 (291) HfIrSb s18 (787) s2 (793) s40 (807) s32 (808) s28 (849) HfIrBi s3 (285) s31 (288) s30 (294) s34 (321) s16 (337) VRhSi s7 (1) s14 (7) s26 (152) s10 (204) s4 (205) VRhGe s40 (1) s10 (1) s7 (5) s14 (8) s16 (13)...
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References
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