vasp 6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex parallel Lin64 2021 09 27 14:17:34 No title 0 Normal Normal (blocked Davidson) F 1 2 1 60 2 -1 0.00001000 -0.02000000 0 2 1 242.67600000 1.30000000 1.41000000 Auto 1 0.20000000 1 F F 4 Normal (blocked Davidson) 60 1 0.00001000 1 9.39666000 0.00000000 0.00000000 0.00000000 9.39666000 0.00000000 0.00000000 0.00000000 28.79330000 2542.36832031 0.10642079 0.00000000 0.00000000 0.00000000 0.10642079 0.00000000 0.00000000 0.00000000 0.03473030 0.08256777 0.08408866 0.20050433 0.31886117 0.24273295 0.73767326 0.08256777 0.08408866 0.52685658 0.24923444 0.25075533 0.47246516 0.08256777 0.08408866 0.41807375 0.24923444 0.25075533 0.58124799 0.73739515 0.42385257 0.71881473 0.24923444 0.25075533 0.25489887 0.08256777 0.08408866 0.30929092 0.24923444 0.25075533 0.69003082 0.08256777 0.08408866 0.63563941 0.24923444 0.25075533 0.36368233 0.08256777 0.41742200 0.20050433 0.27162787 0.48448262 0.77434230 0.08256777 0.41742200 0.52685658 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0.74923444 0.75075533 0.63563941 0.91590111 0.91742200 0.36368233 0.99843976 0.18283511 0.48460212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 2 2 1 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.50000000 0.50000000 0.00000000 0.25000000 0.25000000 0.25000000 0.25000000 No title F normal 242.67600000 446.01400000 0.00001000 38 10 916 -1 -1 1526.00000000 0 0 0 0 0.00000000 1 0.20000000 0.50000000 T T T -0.00050000 -0.00050000 -100 2 F 0 2 1 1 F 1.00000000 1.00000000 1.00000000 1.00000000 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1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 -1.00000000 F 0.00000000 0.00000000 1.00000000 F 0.00000000 0.00000000 0.00000000 F F F 60 -5 2 242.67600000 T F 0.00000000 0.00000000 0.30000000 4 0.40000000 0.40000000 1.00000000 0.10000000 1.60000000 1.00000000 4 F -45 100.00000000 1 1 5 F F 0 1.00000000 -100.00000000 -100.00000000 -100.00000000 0.00000000 36 36 112 72 72 224 F 0 -1 0 2 0.00000000 -0.02000000 0 0.50000000 -3.00000000 1.00000000 0.00010000 0.00010000 1 1 256 16.00000000 2 0.00001000 0 1.30000000 1.41000000 301 10.00000000 -10.00000000 0.00000000 1 F F F F F F F F 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 4 -1 T F F F F F 3 -1 F 95.94000000 118.71000000 0.00000000 0.00000000 1.00000000 1.00000000 T T F 0 F 0-- 1 F F F F F F -1.00000000 0 0 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1 1 1 F F F 0 0 F 0.00000000 0.00000000 0 F -0.84910000 0.12340000 1.00000000 0.00000000 0 13.99468800 1.00000000 F F F F 0 0.10000000 -1.00000000 0.00200000 -0.10000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 0.00000000 0.00000000 0.00000000 T F F F T 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F F F F T 0 -1 0 0 0 F F F F F F 2 F F F F F F -2.00000000 -2.00000000 -1.00000000 F -1 0.00000000 0 0 -1 -1 -1 60 1 3 4 0 -30.00000000 -30.00000000 -200.00000000 0 -0.10000000 F F F F F F F 1 1 1 2800 0 -1 -1 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 109 2 ionelementatomtypeMo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Mo 1Sn 2typeatomspertypeelementmassvalencepseudopotential 108Mo 95.94000000 14.00000000 PAW_PBE Mo_sv 02Feb2006 1Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000 9.39666000 0.00000000 0.00000000 0.00000000 9.39666000 0.00000000 0.00000000 0.00000000 28.79330000 2542.36832031 0.10642079 0.00000000 0.00000000 0.00000000 0.10642079 0.00000000 0.00000000 0.00000000 0.03473030 0.08256777 0.08408866 0.20050433 0.31886117 0.24273295 0.73767326 0.08256777 0.08408866 0.52685658 0.24923444 0.25075533 0.47246516 0.08256777 0.08408866 0.41807375 0.24923444 0.25075533 0.58124799 0.73739515 0.42385257 0.71881473 0.24923444 0.25075533 0.25489887 0.08256777 0.08408866 0.30929092 0.24923444 0.25075533 0.69003082 0.08256777 0.08408866 0.63563941 0.24923444 0.25075533 0.36368233 0.08256777 0.41742200 0.20050433 0.27162787 0.48448262 0.77434230 0.08256777 0.41742200 0.52685658 0.24923444 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0.75075533 0.63563941 0.91590111 0.91742200 0.36368233 0.99843976 0.18283511 0.48460212 F F F T T T F F F F F F F F F F F F T T T F F F F F F F F F F F F F F F F F F T T T F F F F F F F F F F F F T T T F F F F F F F F F F F F F F F F F F T T T F F F F F F F F F F F F T T T F F F F F F F F F F F F F F F F F F T T T F F F F F F F F F F F F T T T F F F F F F F F F F F F F F F F F F T T T F F F F F F F F F F F F T T T F F F F F F F F F F F F F F F F F F T T T F F F F F F F F F F F F T T T F F F F F F F F F F F F F F F F F F T T T F F F F F F F F F F F F T T T F F F F F F F F F F F F F F F F F F T T T F F F F F F F F F F F F T T T F F F F F F F F F F F F F F F F F F T T T F F F F F F F F F F F F T T T F F F F F F F F F F F F F F F T T T -3.00000000 0.00000000 0.00010000 0.00010000 8581.08344698 436585.32193008 -620469.68130685 7324.51838232 163333.52382866 -161374.45513553 -0.00475368 -14226.41832376 203005.38856356 22759.27663177 22759.28138545 22759.27821633 8788.56365488 8788.55863396 8788.56198124 8066.14080176 8066.17999933 8066.15386761 8029.94964724 8030.00585937 8029.96838462 8027.61588701 8027.67452524 8027.63543309 5783.72967406 5783.69938133 5783.71957648 -42884.94192060 -42884.94597156 -42884.94327092 -22380.09300307 -22380.10282015 -22380.09627543 -15097.90269728 -15097.90536550 -15097.90358669 6770.60570751 6770.61820548 6770.60987350 4114.69335885 4114.68815790 4114.69162520 2756.80236266 2756.87370659 2756.82614397 4044.08942513 4044.05874655 4044.07919894 4398.76831999 4398.89616087 4398.81093362 4222.62277933 4222.67952876 4222.64169580 5498.40378188 5498.42985500 5498.41247292 6292.82967333 6292.80242181 6292.82058949 -5706.35652636 -5706.36030793 -5706.35778689 5908.95394390 5908.97398223 5908.96062335 **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** 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