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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