<div dir="ltr">Thanks for your suggestion Matt.<br><br>I will try with GAPW<br><br>Aniruddha M Dive<br><br>On Wednesday, April 12, 2017 at 3:24:15 PM UTC-7, Matt W wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">There is no problem using too high a cutoff, apart from performance.<div><br></div><div>You could try using the GAPW method.</div><div><br></div><div>Matt<br><br>On Wednesday, April 12, 2017 at 9:28:18 PM UTC+1, Aniruddha Dive wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi All,<br><br>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. <br><br><br>Here is the portion of the Mulliken Charge Analysis from output:<br><br>!-----------------------------<wbr>------------------------------<wbr>------------------!<br>                     Mulliken Population Analysis<br><br> #  Atom  Element  Kind  Atomic population                    <wbr>       Net charge<br>       1     Si       1          4.100719                      <wbr>       -0.100719<br>       2     Si       1          4.045726                      <wbr>       -0.045726<br>       3     Si       1          4.032320                      <wbr>       -0.032320<br>       4     Si       1          4.224169                      <wbr>       -0.224169<br>       5     Si       1          4.165061                      <wbr>       -0.165061<br>       6     Si       1          4.200970                      <wbr>       -0.200970<br>       7     Si       1          4.206992                      <wbr>       -0.206992<br>       8     Si       1          4.119460                      <wbr>       -0.119460<br>       9     Si       1          4.061532                      <wbr>       -0.061532<br>      10     Si       1          4.061220                      <wbr>       -0.061220<br>      11     Si       1          4.200596                      <wbr>       -0.200596<br>      12     Si       1          4.185296                      <wbr>       -0.185296<br>      13     Si       1          4.207879                      <wbr>       -0.207879<br>      14     Si       1          4.227356                      <wbr>       -0.227356<br>      15     Si       1          4.215376                      <wbr>       -0.215376<br>      16     Si       1          4.060717                      <wbr>       -0.060717<br>      17     Si       1          4.382398                      <wbr>       -0.382398<br>      18     Si       1          4.159860                      <wbr>       -0.159860<br>      19     Si       1          4.189585                      <wbr>       -0.189585<br>      20     Si       1          4.036421                      <wbr>       -0.036421<br>      21     Si       1          4.156344                      <wbr>       -0.156344<br>      22     Si       1          4.156304                      <wbr>       -0.156304<br>      23     Si       1          4.245355                      <wbr>       -0.245355<br>      24     Si       1          4.203485                      <wbr>       -0.203485<br>      25     Na       2          8.477253                      <wbr>        0.522747<br>      26     Na       2          8.695937                      <wbr>        0.304063<br>      27     Na       2          8.638158                      <wbr>        0.361842<br>      28     Na       2          8.557866                      <wbr>        0.442134<br>      29     Na       2          8.578021                      <wbr>        0.421979<br>      30     Na       2          8.484658                      <wbr>        0.515342<br>      31     Na       2          8.694122                      <wbr>        0.305878<br>      32     Na       2          8.416273                      <wbr>        0.583727<br>      33     Na       2          8.759774                      <wbr>        0.240226<br>      34     Na       2          8.645345                      <wbr>        0.354655<br>      35     Na       2          8.624249                      <wbr>        0.375751<br>      36     Na       2          8.645152                      <wbr>        0.354848<br>      37     Na       2          8.734614                      <wbr>        0.265386<br>      38     Na       2          8.655715                      <wbr>        0.344285<br>      39     Na       2          8.636360                      <wbr>        0.363640<br>      40     Na       2          8.750006                      <wbr>        0.249994<br>      41     Na       2          8.722905                      <wbr>        0.277095<br>      42     Na       2          8.464161                      <wbr>        0.535839<br>      43     Na       2          8.553667                      <wbr>        0.446333<br>      44     Na       2          8.432465                      <wbr>        0.567535<br>      45     Na       2          8.679302                      <wbr>        0.320698<br>      46     Na       2          8.486568                      <wbr>        0.513432<br>      47     Na       2          8.622156                      <wbr>        0.377844<br>      48     Na       2          8.591266                      <wbr>        0.408734<br>      49     Na       2          8.788040                      <wbr>        0.211960<br>      50     Na       2          8.617889                      <wbr>        0.382111<br>      51     Na       2          8.632749                      <wbr>        0.367251<br>      52     Na       2          8.601660                      <wbr>        0.398340<br>      53     Na       2          8.471636                      <wbr>        0.528364<br>      54     Na       2          8.643551                      <wbr>        0.356449<br>      55     Na       2          8.598352                      <wbr>        0.401648<br>      56     Na       2          8.904097                      <wbr>        0.095903<br>      57     Na       2          8.608580                      <wbr>        0.391420<br>      58     Na       2          8.874381                      <wbr>        0.125619<br>      59     Na       2          8.482866                      <wbr>        0.517134<br>      60     Na       2          8.637200                      <wbr>        0.362800<br>      61     Na       2          8.760227                      <wbr>        0.239773<br>      62     Na       2          8.493302                      <wbr>        0.506698<br>      63     Na       2          8.718374                      <wbr>        0.281626<br>      64     Na       2          8.990367                      <wbr>        0.009633<br>      65     Na       2          8.711820                      <wbr>        0.288180<br>      66     Na       2          8.710667                      <wbr>        0.289333<br>      67     Na       2          8.519989                      <wbr>        0.480011<br>      68     Na       2          8.506799                      <wbr>        0.493201<br>      69     Na       2          8.603574                      <wbr>        0.396426<br>      70     Na       2          8.707061                      <wbr>        0.292939<br>      71     Na       2          8.649891                      <wbr>        0.350109<br>      72     Na       2          8.573187                      <wbr>        0.426813<br>      73     S        3          6.413211                      <wbr>       -0.413211<br>      74     S        3          5.934268                      <wbr>        0.065732<br>      75     S        3          6.036948                      <wbr>       -0.036948<br>      76     S        3          6.321484                      <wbr>       -0.321484<br>      77     S        3          5.974429                      <wbr>        0.025571<br>      78     S        3          6.303399                      <wbr>       -0.303399<br>      79     S        3          6.517641                      <wbr>       -0.517641<br>      80     S        3          6.336776                      <wbr>       -0.336776<br>      81     S        3          6.272697                      <wbr>       -0.272697<br>      82     S        3          5.857828                      <wbr>        0.142172<br>      83     S        3          5.883922                      <wbr>        0.116078<br>      84     S        3          6.311134                      <wbr>       -0.311134<br>      85     S        3          6.810646                      <wbr>       -0.810646<br>      86     S        3          6.113015                      <wbr>       -0.113015<br>      87     S        3          6.168490                      <wbr>       -0.168490<br>      88     S        3          6.256089                      <wbr>       -0.256089<br>      89     S        3          6.301347                      <wbr>       -0.301347<br>      90     S        3          5.947002                      <wbr>        0.052998<br>      91     S        3          6.288852                      <wbr>       -0.288852<br>      92     S        3          6.156621                      <wbr>       -0.156621<br>      93     S        3          6.250532                      <wbr>       -0.250532<br>      94     S        3          6.445222                      <wbr>       -0.445222<br>      95     S        3          6.014573                      <wbr>       -0.014573<br>      96     S        3          6.454676                      <wbr>       -0.454676<br>      97     S        3          6.179396                      <wbr>       -0.179396<br>      98     S        3          5.887622                      <wbr>        0.112378<br>      99     S        3          6.366055                      <wbr>       -0.366055<br>     100     S        3          5.951562                      <wbr>        0.048438<br>     101     S        3          6.276227                      <wbr>       -0.276227<br>     102     S        3          6.193922                      <wbr>       -0.193922<br>     103     S        3          6.016116                      <wbr>       -0.016116<br>     104     S        3          6.464048                      <wbr>       -0.464048<br>     105     S        3          6.167156                      <wbr>       -0.167156<br>     106     S        3          5.933141                      <wbr>        0.066859<br>     107     S        3          6.012865                      <wbr>       -0.012865<br>     108     S        3          6.157836                      <wbr>       -0.157836<br>     109     S        3          6.152618                      <wbr>       -0.152618<br>     110     S        3          6.329449                      <wbr>       -0.329449<br>     111     S        3          6.046476                      <wbr>       -0.046476<br>     112     S        3          6.178587                      <wbr>       -0.178587<br>     113     S        3          6.045632                      <wbr>       -0.045632<br>     114     S        3          6.232212                      <wbr>       -0.232212<br>     115     S        3          6.381129                      <wbr>       -0.381129<br>     116     S        3          6.002099                      <wbr>       -0.002099<br>     117     S        3          6.031752                      <wbr>       -0.031752<br>     118     S        3          6.134130                      <wbr>       -0.134130<br>     119     S        3          5.983090                      <wbr>        0.016910<br>     120     S        3          6.431342                      <wbr>       -0.431342<br>     121     S        3          6.332564                      <wbr>       -0.332564<br>     122     S        3          6.245917                      <wbr>       -0.245917<br>     123     S        3          6.008792                      <wbr>       -0.008792<br>     124     S        3          6.028775                      <wbr>       -0.028775<br>     125     S        3          6.148420                      <wbr>       -0.148420<br>     126     S        3          6.381323                      <wbr>       -0.381323<br>     127     S        3          6.198058                      <wbr>       -0.198058<br>     128     S        3          6.344164                      <wbr>       -0.344164<br>     129     S        3          6.094589                      <wbr>       -0.094589<br>     130     S        3          6.028368                      <wbr>       -0.028368<br>     131     S        3          6.399015                      <wbr>       -0.399015<br>     132     S        3          6.092985                      <wbr>       -0.092985<br>     133     S        3          6.263275                      <wbr>       -0.263275<br>     134     S        3          6.430725                      <wbr>       -0.430725<br>     135     S        3          6.339478                      <wbr>       -0.339478<br>     136     S        3          6.226800                      <wbr>       -0.226800<br>     137     S        3          6.467115                      <wbr>       -0.467115<br>     138     S        3          6.031300                      <wbr>       -0.031300<br>     139     S        3          6.082477                      <wbr>       -0.082477<br>     140     S        3          5.936620                      <wbr>        0.063380<br>     141     S        3          6.067240                      <wbr>       -0.067240<br>     142     S        3          5.926741                      <wbr>        0.073259<br>     143     S        3          6.531579                      <wbr>       -0.531579<br>     144     S        3          6.271021                      <wbr>       -0.271021<br> # Total charge                        <wbr>    960.000000                 -0.000000<br><br>Kindly let me know what can I do to resolve the issue.<br><br>Thanking you,<br><br>Regards,<br>Aniruddha M Dive<br>PhD Candidate<br>Washington State University<br></div></blockquote></div></div></blockquote></div>