<div dir="ltr">Hi All, I am trying to carry out MD simulation of glass (Na2SiS3) using CP2K. I am not sure as to what values of Cut - off and Relative Cut - Off should be suitable for these runs. For Na since it the pseudo potential is semi - core, I need to use a higher cut off (~ 900Ry). But would using such a high cut - off have effect on calculations related to Si and S which require a considerably low cut - off values. Will this high cut - off lead to excited states calculations of Si and S? I am getting the partial charges on Si to be negative when I run these calculations. The partial charges I expect on Si are of the order of +2.4 and on S are -1.2 but I am currently getting them to be way off from those numbers. Attached hereby is the input file along with the input coordinate file. Here is the portion of the Mulliken Charge Analysis from output: !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Si 1 4.100719 -0.100719 2 Si 1 4.045726 -0.045726 3 Si 1 4.032320 -0.032320 4 Si 1 4.224169 -0.224169 5 Si 1 4.165061 -0.165061 6 Si 1 4.200970 -0.200970 7 Si 1 4.206992 -0.206992 8 Si 1 4.119460 -0.119460 9 Si 1 4.061532 -0.061532 10 Si 1 4.061220 -0.061220 11 Si 1 4.200596 -0.200596 12 Si 1 4.185296 -0.185296 13 Si 1 4.207879 -0.207879 14 Si 1 4.227356 -0.227356 15 Si 1 4.215376 -0.215376 16 Si 1 4.060717 -0.060717 17 Si 1 4.382398 -0.382398 18 Si 1 4.159860 -0.159860 19 Si 1 4.189585 -0.189585 20 Si 1 4.036421 -0.036421 21 Si 1 4.156344 -0.156344 22 Si 1 4.156304 -0.156304 23 Si 1 4.245355 -0.245355 24 Si 1 4.203485 -0.203485 25 Na 2 8.477253 0.522747 26 Na 2 8.695937 0.304063 27 Na 2 8.638158 0.361842 28 Na 2 8.557866 0.442134 29 Na 2 8.578021 0.421979 30 Na 2 8.484658 0.515342 31 Na 2 8.694122 0.305878 32 Na 2 8.416273 0.583727 33 Na 2 8.759774 0.240226 34 Na 2 8.645345 0.354655 35 Na 2 8.624249 0.375751 36 Na 2 8.645152 0.354848 37 Na 2 8.734614 0.265386 38 Na 2 8.655715 0.344285 39 Na 2 8.636360 0.363640 40 Na 2 8.750006 0.249994 41 Na 2 8.722905 0.277095 42 Na 2 8.464161 0.535839 43 Na 2 8.553667 0.446333 44 Na 2 8.432465 0.567535 45 Na 2 8.679302 0.320698 46 Na 2 8.486568 0.513432 47 Na 2 8.622156 0.377844 48 Na 2 8.591266 0.408734 49 Na 2 8.788040 0.211960 50 Na 2 8.617889 0.382111 51 Na 2 8.632749 0.367251 52 Na 2 8.601660 0.398340 53 Na 2 8.471636 0.528364 54 Na 2 8.643551 0.356449 55 Na 2 8.598352 0.401648 56 Na 2 8.904097 0.095903 57 Na 2 8.608580 0.391420 58 Na 2 8.874381 0.125619 59 Na 2 8.482866 0.517134 60 Na 2 8.637200 0.362800 61 Na 2 8.760227 0.239773 62 Na 2 8.493302 0.506698 63 Na 2 8.718374 0.281626 64 Na 2 8.990367 0.009633 65 Na 2 8.711820 0.288180 66 Na 2 8.710667 0.289333 67 Na 2 8.519989 0.480011 68 Na 2 8.506799 0.493201 69 Na 2 8.603574 0.396426 70 Na 2 8.707061 0.292939 71 Na 2 8.649891 0.350109 72 Na 2 8.573187 0.426813 73 S 3 6.413211 -0.413211 74 S 3 5.934268 0.065732 75 S 3 6.036948 -0.036948 76 S 3 6.321484 -0.321484 77 S 3 5.974429 0.025571 78 S 3 6.303399 -0.303399 79 S 3 6.517641 -0.517641 80 S 3 6.336776 -0.336776 81 S 3 6.272697 -0.272697 82 S 3 5.857828 0.142172 83 S 3 5.883922 0.116078 84 S 3 6.311134 -0.311134 85 S 3 6.810646 -0.810646 86 S 3 6.113015 -0.113015 87 S 3 6.168490 -0.168490 88 S 3 6.256089 -0.256089 89 S 3 6.301347 -0.301347 90 S 3 5.947002 0.052998 91 S 3 6.288852 -0.288852 92 S 3 6.156621 -0.156621 93 S 3 6.250532 -0.250532 94 S 3 6.445222 -0.445222 95 S 3 6.014573 -0.014573 96 S 3 6.454676 -0.454676 97 S 3 6.179396 -0.179396 98 S 3 5.887622 0.112378 99 S 3 6.366055 -0.366055 100 S 3 5.951562 0.048438 101 S 3 6.276227 -0.276227 102 S 3 6.193922 -0.193922 103 S 3 6.016116 -0.016116 104 S 3 6.464048 -0.464048 105 S 3 6.167156 -0.167156 106 S 3 5.933141 0.066859 107 S 3 6.012865 -0.012865 108 S 3 6.157836 -0.157836 109 S 3 6.152618 -0.152618 110 S 3 6.329449 -0.329449 111 S 3 6.046476 -0.046476 112 S 3 6.178587 -0.178587 113 S 3 6.045632 -0.045632 114 S 3 6.232212 -0.232212 115 S 3 6.381129 -0.381129 116 S 3 6.002099 -0.002099 117 S 3 6.031752 -0.031752 118 S 3 6.134130 -0.134130 119 S 3 5.983090 0.016910 120 S 3 6.431342 -0.431342 121 S 3 6.332564 -0.332564 122 S 3 6.245917 -0.245917 123 S 3 6.008792 -0.008792 124 S 3 6.028775 -0.028775 125 S 3 6.148420 -0.148420 126 S 3 6.381323 -0.381323 127 S 3 6.198058 -0.198058 128 S 3 6.344164 -0.344164 129 S 3 6.094589 -0.094589 130 S 3 6.028368 -0.028368 131 S 3 6.399015 -0.399015 132 S 3 6.092985 -0.092985 133 S 3 6.263275 -0.263275 134 S 3 6.430725 -0.430725 135 S 3 6.339478 -0.339478 136 S 3 6.226800 -0.226800 137 S 3 6.467115 -0.467115 138 S 3 6.031300 -0.031300 139 S 3 6.082477 -0.082477 140 S 3 5.936620 0.063380 141 S 3 6.067240 -0.067240 142 S 3 5.926741 0.073259 143 S 3 6.531579 -0.531579 144 S 3 6.271021 -0.271021 # Total charge 960.000000 -0.000000 Kindly let me know what can I do to resolve the issue. Thanking you, Regards, Aniruddha M Dive PhD Candidate Washington State University </div>