average electrostatic potential definition
Posted: Wed Oct 16, 2013 10:28 am
Dear users,
Using the parameters in VASP tagged by "LVTOT" and LCHARG", I got
the file LOCPOT, which records the total local potential. Adopting the fortran program named "vtotavz.f", I acquired the electric potential alone Z direction, which is presented below. However, I want to gain
the average potential like FIG11 in PHYSICAL REVIEW B 71, 235317 2005 http://prb.aps.org/abstract/PRB/v71/i23/e235317
Have you ever handled similar case? I am eagerly wondering how to define the average and how can I get it successfully.
Best regards!
The data of electrostatic potential alone Z direction
1 -0.21005901337E+02
2 -0.20806381226E+02
3 -0.20344554901E+02
4 -0.19629419327E+02
5 -0.18694242477E+02
6 -0.17622962952E+02
7 -0.16525711060E+02
8 -0.15533073425E+02
9 -0.14708756447E+02
10 -0.14058471680E+02
11 -0.13682506561E+02
12 -0.13673887253E+02
13 -0.13980815887E+02
14 -0.14448666573E+02
15 -0.14918615341E+02
16 -0.15288520813E+02
17 -0.15526879311E+02
18 -0.15644672394E+02
19 -0.15656299591E+02
20 -0.15571647644E+02
21 -0.15376621246E+02
22 -0.15057994843E+02
23 -0.14617185593E+02
24 -0.14101934433E+02
25 -0.13622833252E+02
26 -0.13349470139E+02
27 -0.13416712761E+02
28 -0.13864921570E+02
29 -0.14645036697E+02
30 -0.15627240181E+02
31 -0.16754894257E+02
32 -0.17914110184E+02
33 -0.18977085114E+02
34 -0.19854713440E+02
35 -0.20496385574E+02
36 -0.20888204575E+02
37 -0.21029424667E+02
38 -0.20922950745E+02
39 -0.20563297272E+02
40 -0.19950447083E+02
41 -0.19099040985E+02
42 -0.18063463211E+02
43 -0.16935112000E+02
44 -0.15845154762E+02
45 -0.14898792267E+02
46 -0.14155141830E+02
47 -0.13744668007E+02
48 -0.13704801559E+02
49 -0.13990694046E+02
50 -0.14457434654E+02
51 -0.14941352844E+02
52 -0.15336563110E+02
53 -0.15607651711E+02
54 -0.15762120247E+02
55 -0.15815803528E+02
56 -0.15779811859E+02
57 -0.15642850876E+02
58 -0.15388568878E+02
59 -0.15006952286E+02
60 -0.14534954071E+02
61 -0.14081785202E+02
62 -0.13811239243E+02
63 -0.13867926598E+02
64 -0.14288167953E+02
65 -0.15023456573E+02
66 -0.15952888489E+02
67 -0.17027244568E+02
68 -0.18141311646E+02
69 -0.19164932251E+02
70 -0.20003803253E+02
71 -0.20602874756E+02
72 -0.20945728302E+02
73 -0.21034305573E+02
74 -0.20874828339E+02
75 -0.20467664719E+02
76 -0.19813295364E+02
77 -0.18926700592E+02
78 -0.17854862213E+02
79 -0.16686601639E+02
80 -0.15546085358E+02
81 -0.14553812981E+02
82 -0.13765035629E+02
83 -0.13310507774E+02
84 -0.13245429039E+02
85 -0.13533321381E+02
86 -0.14045314789E+02
87 -0.14611471176E+02
88 -0.15117948532E+02
89 -0.15512065887E+02
90 -0.15787100792E+02
91 -0.15959066391E+02
92 -0.16042179108E+02
93 -0.16029930115E+02
94 -0.15895594597E+02
95 -0.15615338326E+02
96 -0.15214170456E+02
97 -0.14792703629E+02
98 -0.14506237984E+02
99 -0.14515010834E+02
100 -0.14868798256E+02
101 -0.15515335083E+02
102 -0.16346305847E+02
103 -0.17321483612E+02
104 -0.18362133026E+02
105 -0.19334197998E+02
106 -0.20135747910E+02
107 -0.20698184967E+02
108 -0.20999351501E+02
109 -0.21040117264E+02
110 -0.20833032608E+02
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113 -0.18792926788E+02
114 -0.17694416046E+02
115 -0.16483577728E+02
116 -0.15270175934E+02
117 -0.14192646027E+02
118 -0.13317719460E+02
119 -0.12745967865E+02
120 -0.12583065987E+02
121 -0.12814510345E+02
122 -0.13353713989E+02
123 -0.14025096893E+02
124 -0.14690067291E+02
125 -0.15253318787E+02
126 -0.15688662529E+02
127 -0.16003894806E+02
128 -0.16221588135E+02
129 -0.16341022491E+02
130 -0.16336618423E+02
131 -0.16170503616E+02
132 -0.15846587181E+02
133 -0.15435081482E+02
134 -0.15074447632E+02
135 -0.14929789543E+02
136 -0.15110086441E+02
137 -0.15595450401E+02
138 -0.16198783875E+02
139 -0.16876008987E+02
140 -0.17691860199E+02
141 -0.18580482483E+02
142 -0.19446645737E+02
143 -0.20171878815E+02
144 -0.20679718018E+02
145 -0.20924779892E+02
146 -0.20909164429E+02
147 -0.20647291183E+02
148 -0.20164674759E+02
149 -0.19474033356E+02
150 -0.18590461731E+02
151 -0.17536994934E+02
152 -0.16368253708E+02
153 -0.15182106018E+02
154 -0.14085042953E+02
155 -0.13209633827E+02
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157 -0.12901760101E+02
158 -0.13381155014E+02
159 -0.14064721107E+02
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161 -0.15483591080E+02
162 -0.16046274185E+02
163 -0.16491632462E+02
164 -0.16847286224E+02
165 -0.17119949341E+02
166 -0.17307334900E+02
167 -0.17390060425E+02
168 -0.17384740829E+02
169 -0.17365154266E+02
170 -0.17488723755E+02
171 -0.17918506622E+02
172 -0.18761583328E+02
173 -0.19988870621E+02
174 -0.21477714539E+02
175 -0.23096382141E+02
176 -0.24788450241E+02
177 -0.26413135529E+02
178 -0.27820981979E+02
179 -0.28890741348E+02
180 -0.29558225632E+02
181 -0.29800180435E+02
182 -0.29627714157E+02
183 -0.29055196762E+02
184 -0.28105855942E+02
185 -0.26802194595E+02
186 -0.25193031311E+02
187 -0.23355087280E+02
188 -0.21419898987E+02
189 -0.19537956238E+02
190 -0.17860181808E+02
191 -0.16645509720E+02
192 -0.16042510986E+02
193 -0.15935489655E+02
194 -0.16137546539E+02
195 -0.16468662262E+02
196 -0.16786651611E+02
197 -0.17028032303E+02
198 -0.17183887482E+02
199 -0.17269998550E+02
200 -0.17297222137E+02
201 -0.17255687714E+02
202 -0.17126266479E+02
203 -0.16915752411E+02
204 -0.16668004990E+02
205 -0.16547044754E+02
206 -0.16793045044E+02
207 -0.17611974716E+02
208 -0.19119293213E+02
209 -0.21170642853E+02
210 -0.23457605362E+02
211 -0.25770143509E+02
212 -0.27925283432E+02
213 -0.29752563477E+02
214 -0.31151397705E+02
215 -0.32056709290E+02
216 -0.32443824768E+02
217 -0.32293853760E+02
218 -0.31606283188E+02
219 -0.30392877579E+02
220 -0.28718069077E+02
221 -0.26695352554E+02
222 -0.24509302139E+02
223 -0.22347188950E+02
224 -0.20398836136E+02
225 -0.18933303833E+02
226 -0.18039840698E+02
227 -0.17641056061E+02
228 -0.17610664368E+02
229 -0.17734664917E+02
230 -0.17840847015E+02
231 -0.17881420135E+02
232 -0.17855674744E+02
233 -0.17778045654E+02
234 -0.17658256531E+02
235 -0.17481922150E+02
236 -0.17231430054E+02
237 -0.16918098450E+02
238 -0.16597627640E+02
239 -0.16437335968E+02
240 -0.16685039520E+02
241 -0.17519481659E+02
242 -0.19035375595E+02
243 -0.21070728302E+02
244 -0.23340805054E+02
245 -0.25656097412E+02
246 -0.27819469452E+02
247 -0.29659812927E+02
248 -0.31069906235E+02
249 -0.31984924316E+02
250 -0.32378890991E+02
251 -0.32235855103E+02
252 -0.31554904938E+02
253 -0.30348236084E+02
254 -0.28676151276E+02
255 -0.26648710251E+02
256 -0.24445281982E+02
257 -0.22255435944E+02
258 -0.20270252228E+02
259 -0.18767971039E+02
260 -0.17852863312E+02
261 -0.17443096161E+02
262 -0.17412010193E+02
263 -0.17544715881E+02
264 -0.17660305023E+02
265 -0.17708736420E+02
266 -0.17688877106E+02
267 -0.17615455627E+02
268 -0.17498483658E+02
269 -0.17324432373E+02
270 -0.17074928284E+02
271 -0.16759912491E+02
272 -0.16432115555E+02
273 -0.16256849289E+02
274 -0.16482765198E+02
275 -0.17293296814E+02
276 -0.18787595749E+02
277 -0.20813282013E+02
278 -0.23083711624E+02
279 -0.25407705307E+02
280 -0.27588228226E+02
281 -0.29451780319E+02
282 -0.30888736725E+02
283 -0.31832675934E+02
284 -0.32256256104E+02
285 -0.32143486023E+02
286 -0.31492639542E+02
287 -0.30315227509E+02
288 -0.28668722153E+02
289 -0.26661190033E+02
290 -0.24468595505E+02
291 -0.22282531738E+02
292 -0.20289796829E+02
293 -0.18768260956E+02
294 -0.17832599640E+02
295 -0.17403324127E+02
296 -0.17356061935E+02
297 -0.17480670929E+02
298 -0.17594278336E+02
299 -0.17643760681E+02
300 -0.17625652313E+02
301 -0.17554750443E+02
302 -0.17441438675E+02
303 -0.17273504257E+02
304 -0.17031555176E+02
305 -0.16724746704E+02
306 -0.16402984619E+02
307 -0.16225532532E+02
308 -0.16438434601E+02
309 -0.17232086182E+02
310 -0.18712604523E+02
311 -0.20732933044E+02
312 -0.23000331879E+02
313 -0.25319089890E+02
314 -0.27495250702E+02
315 -0.29355331421E+02
316 -0.30790779114E+02
317 -0.31734739304E+02
318 -0.32159240723E+02
319 -0.32047348022E+02
320 -0.31396259308E+02
321 -0.30217325211E+02
322 -0.28567707062E+02
323 -0.26556797028E+02
324 -0.24360185623E+02
325 -0.22172462463E+02
326 -0.20173889160E+02
327 -0.18635894775E+02
328 -0.17679607391E+02
329 -0.17235488892E+02
330 -0.17184654236E+02
331 -0.17314842224E+02
332 -0.17437742233E+02
333 -0.17494483948E+02
334 -0.17481826782E+02
335 -0.17412879944E+02
336 -0.17299873352E+02
337 -0.17130523682E+02
338 -0.16886150360E+02
339 -0.16572460175E+02
340 -0.16236587524E+02
341 -0.16032672882E+02
342 -0.16211715698E+02
343 -0.16960557938E+02
344 -0.18388927460E+02
345 -0.20374076843E+02
346 -0.22629692078E+02
347 -0.24959293365E+02
348 -0.27167642593E+02
349 -0.29073274612E+02
350 -0.30560693741E+02
351 -0.31558326721E+02
352 -0.32036979675E+02
353 -0.31980388641E+02
354 -0.31386718750E+02
355 -0.30265111923E+02
356 -0.28667196274E+02
357 -0.26694421768E+02
358 -0.24514816284E+02
359 -0.22322328568E+02
360 -0.20299461365E+02
361 -0.18724769592E+02
362 -0.17741474152E+02
363 -0.17273975372E+02
364 -0.17200391769E+02
365 -0.17319213867E+02
366 -0.17440641403E+02
367 -0.17504051208E+02
368 -0.17503688812E+02
369 -0.17453731537E+02
370 -0.17366447449E+02
371 -0.17231218338E+02
372 -0.17028001785E+02
373 -0.16763298035E+02
374 -0.16482669830E+02
375 -0.16336439133E+02
376 -0.16560024261E+02
377 -0.17375225067E+02
378 -0.18890640259E+02
379 -0.20944080353E+02
380 -0.23217742920E+02
381 -0.25500736237E+02
382 -0.27615369797E+02
383 -0.29398336411E+02
384 -0.30754442215E+02
385 -0.31619993210E+02
386 -0.31968379974E+02
387 -0.31777303696E+02
388 -0.31043918610E+02
389 -0.29781982422E+02
390 -0.28061019897E+02
391 -0.26002403259E+02
392 -0.23794448853E+02
393 -0.21627632141E+02
394 -0.19670185089E+02
395 -0.18166753769E+02
396 -0.17214405060E+02
397 -0.16769626617E+02
398 -0.16711029053E+02
399 -0.16813062668E+02
400 -0.16887741089E+02
401 -0.16872850418E+02
402 -0.16769092560E+02
403 -0.16585840225E+02
404 -0.16338207245E+02
405 -0.16010837555E+02
406 -0.15590787888E+02
407 -0.15073921204E+02
408 -0.14503361702E+02
409 -0.13982688904E+02
410 -0.13674769402E+02
411 -0.13706949234E+02
412 -0.14190971375E+02
413 -0.15063810349E+02
414 -0.16125911713E+02
415 -0.17273090363E+02
416 -0.18388351440E+02
417 -0.19359939575E+02
418 -0.20127681732E+02
419 -0.20660751343E+02
420 -0.20955698013E+02
Using the parameters in VASP tagged by "LVTOT" and LCHARG", I got
the file LOCPOT, which records the total local potential. Adopting the fortran program named "vtotavz.f", I acquired the electric potential alone Z direction, which is presented below. However, I want to gain
the average potential like FIG11 in PHYSICAL REVIEW B 71, 235317 2005 http://prb.aps.org/abstract/PRB/v71/i23/e235317
Have you ever handled similar case? I am eagerly wondering how to define the average and how can I get it successfully.
Best regards!
The data of electrostatic potential alone Z direction
1 -0.21005901337E+02
2 -0.20806381226E+02
3 -0.20344554901E+02
4 -0.19629419327E+02
5 -0.18694242477E+02
6 -0.17622962952E+02
7 -0.16525711060E+02
8 -0.15533073425E+02
9 -0.14708756447E+02
10 -0.14058471680E+02
11 -0.13682506561E+02
12 -0.13673887253E+02
13 -0.13980815887E+02
14 -0.14448666573E+02
15 -0.14918615341E+02
16 -0.15288520813E+02
17 -0.15526879311E+02
18 -0.15644672394E+02
19 -0.15656299591E+02
20 -0.15571647644E+02
21 -0.15376621246E+02
22 -0.15057994843E+02
23 -0.14617185593E+02
24 -0.14101934433E+02
25 -0.13622833252E+02
26 -0.13349470139E+02
27 -0.13416712761E+02
28 -0.13864921570E+02
29 -0.14645036697E+02
30 -0.15627240181E+02
31 -0.16754894257E+02
32 -0.17914110184E+02
33 -0.18977085114E+02
34 -0.19854713440E+02
35 -0.20496385574E+02
36 -0.20888204575E+02
37 -0.21029424667E+02
38 -0.20922950745E+02
39 -0.20563297272E+02
40 -0.19950447083E+02
41 -0.19099040985E+02
42 -0.18063463211E+02
43 -0.16935112000E+02
44 -0.15845154762E+02
45 -0.14898792267E+02
46 -0.14155141830E+02
47 -0.13744668007E+02
48 -0.13704801559E+02
49 -0.13990694046E+02
50 -0.14457434654E+02
51 -0.14941352844E+02
52 -0.15336563110E+02
53 -0.15607651711E+02
54 -0.15762120247E+02
55 -0.15815803528E+02
56 -0.15779811859E+02
57 -0.15642850876E+02
58 -0.15388568878E+02
59 -0.15006952286E+02
60 -0.14534954071E+02
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63 -0.13867926598E+02
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65 -0.15023456573E+02
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67 -0.17027244568E+02
68 -0.18141311646E+02
69 -0.19164932251E+02
70 -0.20003803253E+02
71 -0.20602874756E+02
72 -0.20945728302E+02
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87 -0.14611471176E+02
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91 -0.15959066391E+02
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93 -0.16029930115E+02
94 -0.15895594597E+02
95 -0.15615338326E+02
96 -0.15214170456E+02
97 -0.14792703629E+02
98 -0.14506237984E+02
99 -0.14515010834E+02
100 -0.14868798256E+02
101 -0.15515335083E+02
102 -0.16346305847E+02
103 -0.17321483612E+02
104 -0.18362133026E+02
105 -0.19334197998E+02
106 -0.20135747910E+02
107 -0.20698184967E+02
108 -0.20999351501E+02
109 -0.21040117264E+02
110 -0.20833032608E+02
111 -0.20385608673E+02
112 -0.19701520920E+02
113 -0.18792926788E+02
114 -0.17694416046E+02
115 -0.16483577728E+02
116 -0.15270175934E+02
117 -0.14192646027E+02
118 -0.13317719460E+02
119 -0.12745967865E+02
120 -0.12583065987E+02
121 -0.12814510345E+02
122 -0.13353713989E+02
123 -0.14025096893E+02
124 -0.14690067291E+02
125 -0.15253318787E+02
126 -0.15688662529E+02
127 -0.16003894806E+02
128 -0.16221588135E+02
129 -0.16341022491E+02
130 -0.16336618423E+02
131 -0.16170503616E+02
132 -0.15846587181E+02
133 -0.15435081482E+02
134 -0.15074447632E+02
135 -0.14929789543E+02
136 -0.15110086441E+02
137 -0.15595450401E+02
138 -0.16198783875E+02
139 -0.16876008987E+02
140 -0.17691860199E+02
141 -0.18580482483E+02
142 -0.19446645737E+02
143 -0.20171878815E+02
144 -0.20679718018E+02
145 -0.20924779892E+02
146 -0.20909164429E+02
147 -0.20647291183E+02
148 -0.20164674759E+02
149 -0.19474033356E+02
150 -0.18590461731E+02
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