vasp 6.2.1 16May21 (build Apr 11 2022 11:03:26) complex parallel Lin64 2024 03 19 23:11:26 No title 0NormalVery Fast (RMM-DIIS) F 1 2 1 60 2 -1 0.00001000 -0.02000000 0 2 1 400.00000000 1.45000000 0.75000000 0.32000000 1.11000000 0.73000000 0.77000000Auto 1 0.20000000 1 F F 1 8.99652000 0.00000000 0.00000000 0.00000000 8.99652000 0.00000000 0.00000000 0.00000000 27.72300000 2243.82676702 0.11115409 0.00000000 0.00000000 0.00000000 0.11115409 0.00000000 0.00000000 0.00000000 0.03607113 0.07301621 0.07837567 0.28793753 0.31396745 0.61715471 0.15226083 0.22865162 0.95168281 0.13296062 0.23968288 0.24504234 0.36442637 0.59505926 0.40314935 0.45520684 0.23968288 0.24504234 0.21144870 0.07301621 0.41170901 0.28793753 0.44479252 0.90499487 0.42004342 0.36719062 0.30521211 0.79149879 0.23968288 0.57837567 0.36442637 0.98538584 0.97335904 0.31056868 0.23968288 0.57837567 0.21144870 0.07301621 0.74504234 0.28793753 0.35278313 0.93804106 0.45486491 0.66116750 0.16709457 0.31746583 0.23968288 0.91170901 0.36442637 0.11754849 0.18702189 0.85490535 0.23968288 0.91170901 0.21144870 0.40634955 0.07837567 0.28793753 0.15306103 0.14423869 0.70154426 0.30953064 0.96715740 0.87090051 0.57301621 0.24504234 0.36442637 0.33819197 0.91405254 0.22175664 0.57301621 0.24504234 0.21144870 0.40634955 0.41170901 0.28793753 0.26855123 0.05582300 0.34177047 0.31928277 0.80159312 0.42396840 0.57301621 0.57837567 0.36442637 0.38553889 0.29358195 0.00168718 0.57301621 0.57837567 0.21144870 0.40634955 0.74504234 0.28793753 0.61206620 0.05803059 0.94778936 0.37475122 0.77419052 0.40808928 0.57301621 0.91170901 0.36442637 0.90905308 0.60695938 0.20937093 0.57301621 0.91170901 0.21144870 0.73968288 0.07837567 0.28793753 0.68900589 0.92139930 0.39970391 0.21939286 0.55473122 0.35825773 0.90634955 0.24504234 0.36442637 0.40151145 0.15368021 0.09264876 0.90634955 0.24504234 0.21144870 0.73968288 0.41170901 0.28793753 0.59309246 0.09591051 0.00655797 0.74712735 0.64064542 0.19471039 0.90634955 0.57837567 0.36442637 0.16934169 0.15291652 0.04134770 0.90634955 0.57837567 0.21144870 0.73968288 0.74504234 0.28793753 0.38859200 0.65606856 0.63685412 0.73971822 0.12121856 0.16324142 0.90634955 0.91170901 0.36442637 0.65178538 0.62086844 0.49365916 0.90634955 0.91170901 0.21144870 0.07301621 0.07837567 0.21144870 0.10430266 0.97557267 0.87827668 0.07301621 0.07837567 0.36442637 0.23691142 0.29067316 0.18469832 0.04694273 0.02296131 0.04051135 0.23968288 0.24504234 0.28793753 0.07301621 0.41170901 0.21144870 0.40593966 0.56322844 0.39067334 0.07301621 0.41170901 0.36442637 0.02186508 0.16640266 0.57696776 0.20602809 0.66483681 0.90756509 0.23968288 0.57837567 0.28793753 0.07301621 0.74504234 0.21144870 0.41977352 0.20636346 0.45419745 0.07301621 0.74504234 0.36442637 0.03630322 0.23197389 0.87357658 0.20560303 0.19600922 0.34133595 0.23968288 0.91170901 0.28793753 0.40634955 0.07837567 0.21144870 0.35766787 0.80048210 0.70897297 0.40634955 0.07837567 0.36442637 0.94899076 0.95663367 0.30881036 0.96528697 0.20458822 0.29288010 0.57301621 0.24504234 0.28793753 0.40634955 0.41170901 0.21144870 0.78175839 0.73263760 0.40884843 0.40634955 0.41170901 0.36442637 0.52766083 0.76464251 0.98484521 0.93274259 0.16157094 0.68359721 0.57301621 0.57837567 0.28793753 0.40634955 0.74504234 0.21144870 0.57957997 0.93429382 0.30534522 0.40634955 0.74504234 0.36442637 0.52696854 0.97614009 0.52443728 0.24350891 0.11614514 0.85436241 0.57301621 0.91170901 0.28793753 0.73968288 0.07837567 0.21144870 0.06570814 0.09800924 0.26779436 0.73968288 0.07837567 0.36442637 0.96304168 0.24827959 0.78644228 0.16220526 0.16773630 0.99309133 0.90634955 0.24504234 0.28793753 0.73968288 0.41170901 0.21144870 0.53238956 0.23950476 0.69230784 0.73968288 0.41170901 0.36442637 0.25707558 0.66512776 0.64112573 0.65181051 0.96712014 0.10906789 0.90634955 0.57837567 0.28793753 0.73968288 0.74504234 0.21144870 0.17057254 0.49799527 0.90275632 0.73968288 0.74504234 0.36442637 0.19771987 0.85245764 0.40824332 0.88296018 0.40200146 0.17567558 0.90634955 0.91170901 0.28793753 0.38087993 0.70586822 0.76642695 0.28014515 0.92284432 0.97091142 0.89136062 0.15512005 0.70385787 0.84865033 0.48383212 0.66997537 0.66465140 0.89990224 0.52246954 0.18749646 0.54716626 0.37329093 0.94219709 0.94255791 0.78653940 0.63207945 0.27510488 0.00405543 0.14686138 0.07106776 0.57186812 0.35660089 0.31713230 0.65433643 0.31407391 0.13539442 0.11250036 0.96711579 0.85737034 0.51144260 0.56251089 0.97110953 0.76856914 0.30554937 0.64506190 0.09199383 0.90457208 0.10947176 0.40178329 0.73451695 0.96704893 0.39782347 0.17797179 0.12774823 0.86700256 0.48030995 0.02648059 0.50212464 0.15379963 0.12827684 0.29820331 0.89114079 0.20193124 0.66128817 0.92706328 0.03561841 0.22871530 0.45053060 0.49010137 0.92760179 0.14371294 0.98809641 0.18583248 0.84072389 0.85071757 0.84817061 0.33705311 0.20668516 0.41114387 0.44588973 0.97381443 0.57163578 0.83277930 0.30379154 0.54474043 0.23022899 0.51060395 0.83638935 0.92789987 0.67731335 0.21637461 0.33998741 0.67996970 0.06366460 0.38014387 0.32240688 0.25106699 0.40479172 0.65282808 0.77252791 0.25646398 0.22714967 0.92248226 0.57108774 0.74594762 0.76777504 0.53067288 0.60275881 0.15731193 0.96462496 0.31959725 0.09908208 0.11555970 0.51034220 0.66644584 0.38969394 0.00254114 0.52385190 0.70340279 0.76081772 0.90235847 0.64705746 0.63837868 0.63657526 0.78653183 0.05768570 0.81789669 0.60478674 0.17636912 0.83718662 0.95242400 0.61965876 0.87779057 0.84435877 0.67243059 0.59566249 0.85082949 0.43358188 0.84213217 0.61120989 0.08449989 0.76303993 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 400.00000000 644.87300000 0.00001000 48 10 615 -1 -1 1025.00000000 0 0 0 0 0.00000000 1 0.20000000 0.50000000 T T T -0.00050000 -0.00050000 -0.00050000 -0.00050000 -0.00050000 -0.00050000 -100 2 F 0 2 1 1 F 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 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
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 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
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 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 -12 2 400.00000000 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 48 48 140 96 96 280 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 1.45000000 0.75000000 0.32000000 1.11000000 0.73000000 0.77000000 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 3 4 -1 T F F F F F 3 -1 F 47.88000000 14.00100000 1.00000000 28.08500000 16.00000000 12.01100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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 8.74218221 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 0.80000001 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 154 6 ionelementatomtypeTi 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1Ti 1N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2N 2H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3H 3Si 4O 5O 5C 6C 6C 6C 6typeatomspertypeelementmassvalencepseudopotential 54Ti 47.88000000 12.00000000 PAW_PBE Ti_sv 26Sep2005 63N 14.00100000 5.00000000 PAW_PBE N 08Apr2002 30H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 2O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002 8.99652000 0.00000000 0.00000000 0.00000000 8.99652000 0.00000000 0.00000000 0.00000000 27.72300000 2243.82676702 0.11115409 0.00000000 0.00000000 0.00000000 0.11115409 0.00000000 0.00000000 0.00000000 0.03607113 0.07301621 0.07837567 0.28793753 0.31396745 0.61715471 0.15226083 0.22865162 0.95168281 0.13296062 0.23968288 0.24504234 0.36442637 0.59505926 0.40314935 0.45520684 0.23968288 0.24504234 0.21144870 0.07301621 0.41170901 0.28793753 0.44479252 0.90499487 0.42004342 0.36719062 0.30521211 0.79149879 0.23968288 0.57837567 0.36442637 0.98538584 0.97335904 0.31056868 0.23968288 0.57837567 0.21144870 0.07301621 0.74504234 0.28793753 0.35278313 0.93804106 0.45486491 0.66116750 0.16709457 0.31746583 0.23968288 0.91170901 0.36442637 0.11754849 0.18702189 0.85490535 0.23968288 0.91170901 0.21144870 0.40634955 0.07837567 0.28793753 0.15306103 0.14423869 0.70154426 0.30953064 0.96715740 0.87090051 0.57301621 0.24504234 0.36442637 0.33819197 0.91405254 0.22175664 0.57301621 0.24504234 0.21144870 0.40634955 0.41170901 0.28793753 0.26855123 0.05582300 0.34177047 0.31928277 0.80159312 0.42396840 0.57301621 0.57837567 0.36442637 0.38553889 0.29358195 0.00168718 0.57301621 0.57837567 0.21144870 0.40634955 0.74504234 0.28793753 0.61206620 0.05803059 0.94778936 0.37475122 0.77419052 0.40808928 0.57301621 0.91170901 0.36442637 0.90905308 0.60695938 0.20937093 0.57301621 0.91170901 0.21144870 0.73968288 0.07837567 0.28793753 0.68900589 0.92139930 0.39970391 0.21939286 0.55473122 0.35825773 0.90634955 0.24504234 0.36442637 0.40151145 0.15368021 0.09264876 0.90634955 0.24504234 0.21144870 0.73968288 0.41170901 0.28793753 0.59309246 0.09591051 0.00655797 0.74712735 0.64064542 0.19471039 0.90634955 0.57837567 0.36442637 0.16934169 0.15291652 0.04134770 0.90634955 0.57837567 0.21144870 0.73968288 0.74504234 0.28793753 0.38859200 0.65606856 0.63685412 0.73971822 0.12121856 0.16324142 0.90634955 0.91170901 0.36442637 0.65178538 0.62086844 0.49365916 0.90634955 0.91170901 0.21144870 0.07301621 0.07837567 0.21144870 0.10430266 0.97557267 0.87827668 0.07301621 0.07837567 0.36442637 0.23691142 0.29067316 0.18469832 0.04694273 0.02296131 0.04051135 0.23968288 0.24504234 0.28793753 0.07301621 0.41170901 0.21144870 0.40593966 0.56322844 0.39067334 0.07301621 0.41170901 0.36442637 0.02186508 0.16640266 0.57696776 0.20602809 0.66483681 0.90756509 0.23968288 0.57837567 0.28793753 0.07301621 0.74504234 0.21144870 0.41977352 0.20636346 0.45419745 0.07301621 0.74504234 0.36442637 0.03630322 0.23197389 0.87357658 0.20560303 0.19600922 0.34133595 0.23968288 0.91170901 0.28793753 0.40634955 0.07837567 0.21144870 0.35766787 0.80048210 0.70897297 0.40634955 0.07837567 0.36442637 0.94899076 0.95663367 0.30881036 0.96528697 0.20458822 0.29288010 0.57301621 0.24504234 0.28793753 0.40634955 0.41170901 0.21144870 0.78175839 0.73263760 0.40884843 0.40634955 0.41170901 0.36442637 0.52766083 0.76464251 0.98484521 0.93274259 0.16157094 0.68359721 0.57301621 0.57837567 0.28793753 0.40634955 0.74504234 0.21144870 0.57957997 0.93429382 0.30534522 0.40634955 0.74504234 0.36442637 0.52696854 0.97614009 0.52443728 0.24350891 0.11614514 0.85436241 0.57301621 0.91170901 0.28793753 0.73968288 0.07837567 0.21144870 0.06570814 0.09800924 0.26779436 0.73968288 0.07837567 0.36442637 0.96304168 0.24827959 0.78644228 0.16220526 0.16773630 0.99309133 0.90634955 0.24504234 0.28793753 0.73968288 0.41170901 0.21144870 0.53238956 0.23950476 0.69230784 0.73968288 0.41170901 0.36442637 0.25707558 0.66512776 0.64112573 0.65181051 0.96712014 0.10906789 0.90634955 0.57837567 0.28793753 0.73968288 0.74504234 0.21144870 0.17057254 0.49799527 0.90275632 0.73968288 0.74504234 0.36442637 0.19771987 0.85245764 0.40824332 0.88296018 0.40200146 0.17567558 0.90634955 0.91170901 0.28793753 0.38087993 0.70586822 0.76642695 0.28014515 0.92284432 0.97091142 0.89136062 0.15512005 0.70385787 0.84865033 0.48383212 0.66997537 0.66465140 0.89990224 0.52246954 0.18749646 0.54716626 0.37329093 0.94219709 0.94255791 0.78653940 0.63207945 0.27510488 0.00405543 0.14686138 0.07106776 0.57186812 0.35660089 0.31713230 0.65433643 0.31407391 0.13539442 0.11250036 0.96711579 0.85737034 0.51144260 0.56251089 0.97110953 0.76856914 0.30554937 0.64506190 0.09199383 0.90457208 0.10947176 0.40178329 0.73451695 0.96704893 0.39782347 0.17797179 0.12774823 0.86700256 0.48030995 0.02648059 0.50212464 0.15379963 0.12827684 0.29820331 0.89114079 0.20193124 0.66128817 0.92706328 0.03561841 0.22871530 0.45053060 0.49010137 0.92760179 0.14371294 0.98809641 0.18583248 0.84072389 0.85071757 0.84817061 0.33705311 0.20668516 0.41114387 0.44588973 0.97381443 0.57163578 0.83277930 0.30379154 0.54474043 0.23022899 0.51060395 0.83638935 0.92789987 0.67731335 0.21637461 0.33998741 0.67996970 0.06366460 0.38014387 0.32240688 0.25106699 0.40479172 0.65282808 0.77252791 0.25646398 0.22714967 0.92248226 0.57108774 0.74594762 0.76777504 0.53067288 0.60275881 0.15731193 0.96462496 0.31959725 0.09908208 0.11555970 0.51034220 0.66644584 0.38969394 0.00254114 0.52385190 0.70340279 0.76081772 0.90235847 0.64705746 0.63837868 0.63657526 0.78653183 0.05768570 0.81789669 0.60478674 0.17636912 0.83718662 0.95242400 0.61965876 0.87779057 0.84435877 0.67243059 0.59566249 0.85082949 0.43358188 0.84213217 0.61120989 0.08449989 0.76303993 F F F T T T T T T F F F T T T F F F F F F T T T T T T F F F T T T F F F F F F T T T T T T F F F T T T F F F F F F T T T T T T F F F T T T F F F F F F T T T T T T F F F T T T F F F F F F T T T T T T F F F T T T F F F F F F T T T T T T F F F T T T F F F F F F T T T T T T F F F T T T F F F F F F T T T T T T F F F T T T F F F F F F T T T F F F T T T T T T F F F F F F T T T F F F T T T T T T F F F F F F T T T F F F T T T T T T F F F F F F T T T F F F T T T T T T F F F F F F T T T F F F T T T T T T F F F F F F T T T F F F T T T T T T F F F F F F T T T F F F T T T T T T F F F F F F T T T F F F T T T T T T F F F F F F T T T F F F T T T T T T F F F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T -3.00000000 0.00000000 0.00010000 0.00010000 2759.81566181 373702.06982651 -452341.57698618 4996.81113179 82476.61415358 -81482.61018823 -0.05543046 -39954.54112969 104348.45207405 -5495.02088683 -5494.96545637 -5495.00241001 11281.66685119 11281.57531292 11281.63633843 11523.47652744 11523.45368411 11523.46891300 10534.64233045 10534.64994080 10534.64486723 9267.61852658 9267.63304412 9267.62336576 10023.82520660 10023.88877039 10023.84639453 8382.22591489 8382.20420578 8382.21867852 9251.17392085 9251.19034211 9251.17939460 10230.29007394 10230.33194387 10230.30403058 9810.15465557 9810.19889892 9810.16940335 9615.51285817 9615.51610692 9615.51394109 9494.16802011 9494.12701706 9494.15435243 8529.93560287 8529.91913040 8529.93011205 8611.27992249 8611.28207851 8611.28064116