MD simulation of glass
Matt W
mattwa... at gmail.com
Wed Apr 12 22:24:15 UTC 2017
There is no problem using too high a cutoff, apart from performance.
You could try using the GAPW method.
Matt
On Wednesday, April 12, 2017 at 9:28:18 PM UTC+1, Aniruddha Dive wrote:
>
> 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
>
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