MD simulation of glass
Aniruddha Dive
anirudd... at gmail.com
Thu Apr 13 22:12:31 UTC 2017
Thanks for your suggestion Matt.
I will try with GAPW
Aniruddha M Dive
On Wednesday, April 12, 2017 at 3:24:15 PM UTC-7, Matt W wrote:
>
> 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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