vasp 6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex parallel Lin64 2021 09 27 16:14:32 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 0.37914954 0.25508476 0.67194060 0.08256777 0.08408866 0.52685658 0.24923444 0.25075533 0.47246516 0.08256777 0.08408866 0.41807375 0.24923444 0.25075533 0.58124799 0.41187770 0.74438666 0.69230820 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 0.30059418 0.40162575 0.74944398 0.08256777 0.41742200 0.52685658 0.24923444 0.58408866 0.47246516 0.08256777 0.41742200 0.41807375 0.24923444 0.58408866 0.58124799 0.97617439 0.20581301 0.97802762 0.24923444 0.58408866 0.25489887 0.08256777 0.41742200 0.30929092 0.24923444 0.58408866 0.69003082 0.08256777 0.41742200 0.63563941 0.24923444 0.58408866 0.36368233 0.08256777 0.75075533 0.20050433 0.63724332 0.76531600 0.02042119 0.08256777 0.75075533 0.52685658 0.24923444 0.91742200 0.47246516 0.08256777 0.75075533 0.41807375 0.24923444 0.91742200 0.58124799 0.81958521 0.36789061 0.94596982 0.24923444 0.91742200 0.25489887 0.08256777 0.75075533 0.30929092 0.24923444 0.91742200 0.69003082 0.08256777 0.75075533 0.63563941 0.24923444 0.91742200 0.36368233 0.41590111 0.08408866 0.20050433 0.02696607 0.54456457 0.72747173 0.41590111 0.08408866 0.52685658 0.58256777 0.25075533 0.47246516 0.41590111 0.08408866 0.41807375 0.58256777 0.25075533 0.58124799 0.81603949 0.33405898 0.95234625 0.58256777 0.25075533 0.25489887 0.41590111 0.08408866 0.30929092 0.58256777 0.25075533 0.69003082 0.41590111 0.08408866 0.63563941 0.58256777 0.25075533 0.36368233 0.41590111 0.41742200 0.20050433 0.94919319 0.05733577 0.66692769 0.41590111 0.41742200 0.52685658 0.58256777 0.58408866 0.47246516 0.41590111 0.41742200 0.41807375 0.58256777 0.58408866 0.58124799 0.07271731 0.74614606 0.87865866 0.58256777 0.58408866 0.25489887 0.41590111 0.41742200 0.30929092 0.58256777 0.58408866 0.69003082 0.41590111 0.41742200 0.63563941 0.58256777 0.58408866 0.36368233 0.41590111 0.75075533 0.20050433 0.78215740 0.89425271 0.74716413 0.41590111 0.75075533 0.52685658 0.58256777 0.91742200 0.47246516 0.41590111 0.75075533 0.41807375 0.58256777 0.91742200 0.58124799 0.18906838 0.93091763 0.13454909 0.58256777 0.91742200 0.25489887 0.41590111 0.75075533 0.30929092 0.58256777 0.91742200 0.69003082 0.41590111 0.75075533 0.63563941 0.58256777 0.91742200 0.36368233 0.74923444 0.08408866 0.20050433 0.76110849 0.40821294 0.91211781 0.74923444 0.08408866 0.52685658 0.91590111 0.25075533 0.47246516 0.74923444 0.08408866 0.41807375 0.91590111 0.25075533 0.58124799 0.95657966 0.16939367 0.97924667 0.91590111 0.25075533 0.25489887 0.74923444 0.08408866 0.30929092 0.91590111 0.25075533 0.69003082 0.74923444 0.08408866 0.63563941 0.91590111 0.25075533 0.36368233 0.74923444 0.41742200 0.20050433 0.61197215 0.14786520 0.73004818 0.74923444 0.41742200 0.52685658 0.91590111 0.58408866 0.47246516 0.74923444 0.41742200 0.41807375 0.91590111 0.58408866 0.58124799 0.84326474 0.36012265 0.14886838 0.91590111 0.58408866 0.25489887 0.74923444 0.41742200 0.30929092 0.91590111 0.58408866 0.69003082 0.74923444 0.41742200 0.63563941 0.91590111 0.58408866 0.36368233 0.74923444 0.75075533 0.20050433 0.87613532 0.74823941 0.65437883 0.74923444 0.75075533 0.52685658 0.91590111 0.91742200 0.47246516 0.74923444 0.75075533 0.41807375 0.91590111 0.91742200 0.58124799 0.40953582 0.08202882 0.88926687 0.91590111 0.91742200 0.25489887 0.74923444 0.75075533 0.30929092 0.91590111 0.91742200 0.69003082 0.74923444 0.75075533 0.63563941 0.91590111 0.91742200 0.36368233 0.41922861 0.77522276 0.00751709 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 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 -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 0.37914954 0.25508476 0.67194060 0.08256777 0.08408866 0.52685658 0.24923444 0.25075533 0.47246516 0.08256777 0.08408866 0.41807375 0.24923444 0.25075533 0.58124799 0.41187770 0.74438666 0.69230820 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 0.30059418 0.40162575 0.74944398 0.08256777 0.41742200 0.52685658 0.24923444 0.58408866 0.47246516 0.08256777 0.41742200 0.41807375 0.24923444 0.58408866 0.58124799 0.97617439 0.20581301 0.97802762 0.24923444 0.58408866 0.25489887 0.08256777 0.41742200 0.30929092 0.24923444 0.58408866 0.69003082 0.08256777 0.41742200 0.63563941 0.24923444 0.58408866 0.36368233 0.08256777 0.75075533 0.20050433 0.63724332 0.76531600 0.02042119 0.08256777 0.75075533 0.52685658 0.24923444 0.91742200 0.47246516 0.08256777 0.75075533 0.41807375 0.24923444 0.91742200 0.58124799 0.81958521 0.36789061 0.94596982 0.24923444 0.91742200 0.25489887 0.08256777 0.75075533 0.30929092 0.24923444 0.91742200 0.69003082 0.08256777 0.75075533 0.63563941 0.24923444 0.91742200 0.36368233 0.41590111 0.08408866 0.20050433 0.02696607 0.54456457 0.72747173 0.41590111 0.08408866 0.52685658 0.58256777 0.25075533 0.47246516 0.41590111 0.08408866 0.41807375 0.58256777 0.25075533 0.58124799 0.81603949 0.33405898 0.95234625 0.58256777 0.25075533 0.25489887 0.41590111 0.08408866 0.30929092 0.58256777 0.25075533 0.69003082 0.41590111 0.08408866 0.63563941 0.58256777 0.25075533 0.36368233 0.41590111 0.41742200 0.20050433 0.94919319 0.05733577 0.66692769 0.41590111 0.41742200 0.52685658 0.58256777 0.58408866 0.47246516 0.41590111 0.41742200 0.41807375 0.58256777 0.58408866 0.58124799 0.07271731 0.74614606 0.87865866 0.58256777 0.58408866 0.25489887 0.41590111 0.41742200 0.30929092 0.58256777 0.58408866 0.69003082 0.41590111 0.41742200 0.63563941 0.58256777 0.58408866 0.36368233 0.41590111 0.75075533 0.20050433 0.78215740 0.89425271 0.74716413 0.41590111 0.75075533 0.52685658 0.58256777 0.91742200 0.47246516 0.41590111 0.75075533 0.41807375 0.58256777 0.91742200 0.58124799 0.18906838 0.93091763 0.13454909 0.58256777 0.91742200 0.25489887 0.41590111 0.75075533 0.30929092 0.58256777 0.91742200 0.69003082 0.41590111 0.75075533 0.63563941 0.58256777 0.91742200 0.36368233 0.74923444 0.08408866 0.20050433 0.76110849 0.40821294 0.91211781 0.74923444 0.08408866 0.52685658 0.91590111 0.25075533 0.47246516 0.74923444 0.08408866 0.41807375 0.91590111 0.25075533 0.58124799 0.95657966 0.16939367 0.97924667 0.91590111 0.25075533 0.25489887 0.74923444 0.08408866 0.30929092 0.91590111 0.25075533 0.69003082 0.74923444 0.08408866 0.63563941 0.91590111 0.25075533 0.36368233 0.74923444 0.41742200 0.20050433 0.61197215 0.14786520 0.73004818 0.74923444 0.41742200 0.52685658 0.91590111 0.58408866 0.47246516 0.74923444 0.41742200 0.41807375 0.91590111 0.58408866 0.58124799 0.84326474 0.36012265 0.14886838 0.91590111 0.58408866 0.25489887 0.74923444 0.41742200 0.30929092 0.91590111 0.58408866 0.69003082 0.74923444 0.41742200 0.63563941 0.91590111 0.58408866 0.36368233 0.74923444 0.75075533 0.20050433 0.87613532 0.74823941 0.65437883 0.74923444 0.75075533 0.52685658 0.91590111 0.91742200 0.47246516 0.74923444 0.75075533 0.41807375 0.91590111 0.91742200 0.58124799 0.40953582 0.08202882 0.88926687 0.91590111 0.91742200 0.25489887 0.74923444 0.75075533 0.30929092 0.91590111 0.91742200 0.69003082 0.74923444 0.75075533 0.63563941 0.91590111 0.91742200 0.36368233 0.41922861 0.77522276 0.00751709 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 417771.88374502 -602381.05043374 7347.50310576 163333.52382866 -161374.45513553 0.01866031 -14809.79300047 203005.38856356 21474.10278055 21474.08412024 21474.09656045 7558.91499437 7558.90281091 7558.91093321 6803.26035105 6803.27122182 6803.26397464 6762.53622112 6762.60777111 6762.56007111 6759.98790475 6760.06846653 6760.01475868 4317.64325676 4317.60037648 4317.62896333 -115672.99367932 -115673.00946023 -115672.99893962 -75214.10849138 -75214.13029867 -75214.11576048 -80804.88110447 -80804.84801009 -80804.87007301 -70543.56029767 -70543.52898918 -70543.54986150 2999.37785593 2999.37791006 2999.37787397 1884.67551797 1884.66611142 1884.67238245 -1370.10446499 -1370.10708320 -1370.10533773 230.93895936 230.85958276 230.91250049 -914.79535374 -914.75146176 -914.78072308 2900.83919813 2900.87068557 2900.84969394 3973.79586126 3973.86805500 3973.81992584 5293.85586426 5293.80302501 5293.83825118 5016.14108471 5016.08776758 5016.12331233 5574.75691984 5574.77303577 5574.76229182 6166.52831547 6166.52439867 6166.52700987 6370.51267497 6370.57548640 6370.53361211 6360.76229809 6360.85038335 6360.79165984 6348.73710193 6348.74622925 6348.74014437 6272.56046145 6272.54507692 6272.55533327 6264.08329752 6264.08113265 6264.08257590 6260.76697755 6260.76634851 6260.76676787 6269.27213483 6269.25862204 6269.26763057 6442.53552429 6442.42431851 6442.49845570 6530.02992597 6530.11879862 6530.05955019 6539.52716345 6539.49503223 6539.51645304 6707.08732080 6706.99013990 6707.05492717 6744.68298664 6744.75245776 6744.70614368 6785.83829105 6785.84713122 6785.84123777 6746.85551038 6746.75185562 6746.82095880 6750.82795358 6750.73684247 6750.79758321 6650.89855241 6650.95354134 6650.91688205 6705.10902694 6705.00417525 6705.07407638 6704.14423158 6704.33887630 6704.20911316 6718.82118324 6718.80400248 6718.81545632 6721.57168034 6721.54397711 6721.56244593 6744.13034637 6744.18558333 6744.14875869 6733.96977078 6733.93601324 6733.95851826 6749.45313460 6749.50133676 6749.46920198 6740.95498221 6740.92886163 6740.94627535 6734.39876290 6734.37648643 6734.39133741 6732.98676305 6732.92325085 6732.96559232 6732.84115845 6732.79495237 6732.82575642 6734.94677565 6734.91351405 6734.93568845 6734.93877492 6734.92412763 6734.93389249 6539.37366145 6539.33265511 6539.35999267 **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** **************** 8581.08344698 417771.88374502 -604159.99300269 6340.77374921 764677.77764768 -762918.69457110 -0.01130304 **************** 203005.38856356 **************** **************** ****************