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Commit e4b81861 authored by ggandus's avatar ggandus
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Merge branch 'master' of gitlab.ethz.ch:danielep/mmm_2019

parents 1ceabedd 67cb68a7
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Lectures/Lecture-2/Analysis.ipynb deleted 100644 → 0
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Lectures/Lecture-2/Test_OPTIM/README
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......@@ -11,3 +11,5 @@ Instructions to run the OPTIM example
d) Install gfortran: > pip install gfortran (or sudo apt-get install gfortran)
e) follow the instructions in the README in the "wales" directory created in b) by the tar extraction
f) Run OPTIM: > ./OPTIM
3) You can also install VMD.
Lectures/Lecture-2/energy.dat deleted 100644 → 0
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Lectures/Lecture-2/energy_IT.dat deleted 100644 → 0
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Lectures/Lecture-2/trajectory.xyz deleted 100644 → 0
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Lectures/Lecture-2/trajectory_IT.xyz deleted 100644 → 0
View file @ 1ceabedd
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Ar -3.1868600000 0.6780850000 5.2747900000
Ar -0.4627220000 -3.3119700000 -3.5290300000
Ar -6.0534800000 -0.2571640000 -0.5130560000
Ar 1.8257300000 -1.6789100000 5.7934000000
Ar 4.4252700000 -4.2914700000 0.2526920000
Ar -3.9925800000 -1.5592600000 2.2988300000
Ar -4.5038100000 -3.7380800000 -0.8546470000
Ar 0.6920020000 -5.2705700000 -0.5321400000
Ar 1.3383500000 -3.1950000000 2.4254800000
Ar -1.6499800000 -2.8216800000 5.0338400000
Ar 0.9905660000 2.0984400000 0.2565250000
Ar 2.9518700000 0.4903080000 2.9706100000
Ar -0.1613890000 0.3866230000 -2.7618000000
Ar 2.2163800000 -1.6225600000 -0.8502100000
Ar -2.6217000000 1.2670300000 -0.0643446000
Ar -0.5991330000 -0.1340200000 2.7440500000
Ar -1.3041800000 -2.0965400000 -0.2158350000
38
i = 48, E = -0.0604062235
Ar 4.7995996993 -2.6466798588 3.5452135987
Ar -5.2066479279 2.0397269240 2.4219008008
Ar -3.4930301181 -0.8942017727 -3.1950276793
Ar 2.8898071115 -4.4630324352 -3.2698319090
Ar 0.4725320490 1.8087071275 5.7094208860
Ar -2.2104541715 -4.9732914169 1.9526530307
Ar -4.8830601112 2.6679712200 -2.5946144891
Ar 2.5463895982 -1.1050394159 -4.8199274902
Ar -1.6398115937 3.3050633346 2.9387470705
Ar 4.5840606124 3.2500947720 0.7611245573
Ar -0.8568679477 -0.9944955231 -6.2599063996
Ar -2.4095107499 2.1635585991 -5.3207615379
Ar -3.7596088496 4.8324224222 0.2703193176
Ar 2.0111476343 4.2080085110 3.2943286564
Ar 5.5323046492 -1.9614248593 -2.7172724994
Ar 5.6030669870 -0.4143638985 0.5915353990
Ar 2.4198155474 4.8434974613 -1.9859259641
Ar 1.3893737859 2.7066313416 -5.0685995621
Ar -0.0832616321 5.8284258728 0.6552602744
Ar -1.1865532633 3.8829007016 -2.3154825675
Ar 3.6974173410 1.3822205198 -2.3334377360
Ar -3.1171289690 0.6451055628 5.2589131713
Ar -0.6635785068 -3.4480682831 -3.5381000647
Ar -6.0482126074 -0.2415906793 -0.5128858354
Ar 1.8081196877 -1.6671964047 5.7223020976
Ar 4.3492092524 -4.3417397527 0.2189272631
Ar -3.9613325155 -1.5640032887 2.2798263674
Ar -4.5320597358 -3.7316603718 -0.8677396273
Ar 0.6096896157 -5.3749562761 -0.5388126741
Ar 1.2765860766 -3.3378281268 2.4404479862
Ar -1.6544964639 -2.8754829889 4.9989996454
Ar 1.0017227685 2.1500498223 0.2687405761
Ar 3.0009706310 0.5780407306 2.9754439931
Ar -0.1161260774 0.3446544988 -2.7414588964
Ar 2.2412534540 -1.5076120122 -0.6529828258
Ar -2.5941201922 1.2331574571 -0.0675785708
Ar -0.5271357983 -0.1779425596 2.7202610410
Ar -1.2900478696 -2.1496319549 -0.2240240040
38
i = 48, E = -0.0603570338
Ar 4.7665775806 -2.6317156822 3.4383379913
Ar -5.1882166618 2.0243191140 2.4206120210
Ar -3.4658301299 -0.8926225721 -3.1812897779
Ar 2.7027120012 -4.2792341642 -3.2387832870
Ar 0.4909642758 1.8080947574 5.6997245754
Ar -2.2537998567 -4.9941858765 1.9459825543
Ar -4.8373095987 2.6491026912 -2.6319616836
Ar 2.6263407910 -0.9793145957 -4.8983496648
Ar -1.6277130321 3.2860525209 2.9295973926
Ar 4.5866064468 3.3225314043 0.7762293361
Ar -0.8314954961 -1.1165606577 -6.1865068692
Ar -2.3351654238 2.0991520223 -5.3321382693
Ar -3.7576155454 4.8018939934 0.2545800898
Ar 2.0001748862 4.2569435669 3.3082221571
Ar 5.4865949010 -1.9544809846 -2.6675161453
Ar 5.6656534220 -0.3152201184 0.5961682255
Ar 2.4239044322 4.8850141127 -1.9699180166
Ar 1.4206105623 2.7484090044 -5.0364095365
Ar -0.1056890035 5.8433520371 0.6534734987
Ar -1.1674827404 3.8659215502 -2.3227675140
Ar 3.7085301877 1.4178211925 -2.3017202115
Ar -3.0843068331 0.6248816906 5.2434099573
Ar -0.9164377140 -3.6410607962 -3.5220556192
Ar -6.0325488531 -0.2307789906 -0.5223989105
Ar 1.8207294639 -1.6717314291 5.6692525573
Ar 4.2686666451 -4.3991953442 0.1735210760
Ar -3.9297897623 -1.5638812641 2.2598348127
Ar -4.5282086378 -3.7263781127 -0.8770541921
Ar 0.5391476076 -5.4758485692 -0.5339074939
Ar 1.2362540844 -3.4251013380 2.4378147453
Ar -1.6462162908 -2.8933873684 4.9835288141
Ar 1.0123365633 2.1873133075 0.2812157422
Ar 3.0380286220 0.6432326690 2.9871114337
Ar -0.0608612322 0.3141323024 -2.7295092447
Ar 2.2725801063 -1.4164523555 -0.5005230354
Ar -2.5651572649 1.2113188975 -0.0736253214
Ar -0.4757377306 -0.1997432049 2.7030168599
Ar -1.2568093721 -2.1825984099 -0.2352036475
38
i = 48, E = -0.0604978883
Ar 4.7324915392 -2.6149770602 3.3317403144
Ar -5.1709813720 2.0095495585 2.4196498857
Ar -3.4327279771 -0.8936093782 -3.1675879780
Ar 2.5010093033 -4.0782955439 -3.1973315380
Ar 0.5080014936 1.8070178736 5.6903661272
Ar -2.2921776830 -5.0123986936 1.9373013780
Ar -4.7941592980 2.6313837912 -2.6676528409
Ar 2.7053253601 -0.8602492821 -4.9755680840
Ar -1.6165278869 3.2687306186 2.9216237855
Ar 4.5887555490 3.3904367321 0.7902986052
Ar -0.7963670095 -1.2420021432 -6.0972851696
Ar -2.2624308378 2.0343379131 -5.3427610950
Ar -3.7558239347 4.7728450675 0.2395631760
Ar 1.9894019935 4.3028388761 3.3216939457
Ar 5.4350850528 -1.9504465268 -2.6196238903
Ar 5.7245096017 -0.2197843247 0.5983140559
Ar 2.4274279062 4.9236793104 -1.9546978189
Ar 1.4508921178 2.7920516923 -5.0087989811
Ar -0.1268947277 5.8575756765 0.6520014859
Ar -1.1501786316 3.8517685508 -2.3296653839
Ar 3.7165630336 1.4478521550 -2.2714553602
Ar -3.0535116739 0.6057185384 5.2287170894
Ar -1.1597247278 -3.8393053286 -3.5000434665
Ar -6.0169137526 -0.2203697379 -0.5321557712
Ar 1.8332565401 -1.6768998361 5.6180355874
Ar 4.1849232059 -4.4533115911 0.1245175647
Ar -3.8973233774 -1.5646946616 2.2385570133
Ar -4.5255457665 -3.7216334603 -0.8853333948
Ar 0.4764371791 -5.5734000852 -0.5359270705
Ar 1.1998907192 -3.5055706594 2.4309196816
Ar -1.6383528842 -2.9102285870 4.9691075573
Ar 1.0225538311 2.2247542275 0.2955095072
Ar 3.0737715766 0.7059389680 3.0016597241
Ar -0.0000280752 0.2956649049 -2.7142681520
Ar 2.3027063871 -1.3367360517 -0.3556874167
Ar -2.5368438143 1.1905703585 -0.0792385464
Ar -0.4272683548 -0.2214018905 2.6839143983
Ar -1.2191992046 -2.2174049711 -0.2584135249
38
i = 48, E = -0.0608324897
Ar 4.6956464815 -2.5958259523 3.2206784197
Ar -5.1539578353 1.9945332250 2.4187685647
Ar -3.3925731734 -0.9013665025 -3.1536869048
Ar 2.2739148968 -3.8494136064 -3.1369946972
Ar 0.5243493617 1.8054330101 5.6810400280
Ar -2.3261413938 -5.0296194572 1.9255558001
Ar -4.7513490588 2.6130489331 -2.7034289519
Ar 2.7776200120 -0.7540179121 -5.0459290391
Ar -1.6058941427 3.2524178254 2.9143620702
Ar 4.5907077775 3.4560299322 0.8038904004
Ar -0.7498461771 -1.3731511502 -5.9924742360
Ar -2.1883225243 1.9660245741 -5.3528569561
Ar -3.7540397083 4.7437238320 0.2244311136
Ar 1.9783177873 4.3476329798 3.3351501714
Ar 5.3730342696 -1.9503964555 -2.5731906755
Ar 5.7789607251 -0.1284648511 0.5972149606
Ar 2.4306578474 4.9611398720 -1.9395561637
Ar 1.4810037236 2.8370807267 -4.9836048818
Ar -0.1478801587 5.8716181704 0.6506450583
Ar -1.1332974079 3.8383499091 -2.3364893082
Ar 3.7221944171 1.4733910676 -2.2421416574
Ar -3.0234688670 0.5866830252 5.2142012129
Ar -1.3839497912 -4.0259922050 -3.4726502041
Ar -6.0003146621 -0.2099568705 -0.5429606529
Ar 1.8464000498 -1.6830178490 5.5668121079
Ar 4.0954177324 -4.5027113780 0.0673789061
Ar -3.8626053004 -1.5665476093 2.2152618428
Ar -4.5266502143 -3.7172288207 -0.8907392096
Ar 0.4205653441 -5.6669435326 -0.5468977398
Ar 1.1662073802 -3.5813008576 2.4196292331
Ar -1.6303323251 -2.9269649821 4.9548137157
Ar 1.0332696991 2.2621335137 0.3110825409
Ar 3.1097372724 0.7687003709 3.0205543383
Ar 0.0661958371 0.2828425255 -2.6956201133
Ar 2.3315440721 -1.2685685580 -0.2188751005
Ar -2.5071043143 1.1694921027 -0.0853081081
Ar -0.3806901254 -0.2430044591 2.6631404374
Ar -1.1773061064 -2.2557875865 -0.2912109224
38
i = 48, E = -0.0613281263
Ar 4.6565748951 -2.5744958104 3.1036616958
Ar -5.1361429792 1.9784110768 2.4180849615
Ar -3.3487918953 -0.9181053681 -3.1394826672
Ar 2.0264517739 -3.6024239509 -3.0586949620
Ar 0.5410477046 1.8037642146 5.6720709134
Ar -2.3579806559 -5.0484981495 1.9113709730
Ar -4.7060160387 2.5919870675 -2.7417193719
Ar 2.8391841516 -0.6655818782 -5.1027302953
Ar -1.5954989071 3.2370644092 2.9075327872
Ar 4.5928706227 3.5227150385 0.8182856797
Ar -0.6934330405 -1.5083441984 -5.8803484307
Ar -2.1091848692 1.8916920263 -5.3616970930
Ar -3.7522318106 4.7127503978 0.2078744196
Ar 1.9661338862 4.3935800292 3.3490027918
Ar 5.2963584470 -1.9524412737 -2.5273938387
Ar 5.8289114311 -0.0398540265 0.5934464100
Ar 2.4336643930 5.0001105117 -1.9233796448
Ar 1.5127979117 2.8814937549 -4.9583475045
Ar -0.1698950978 5.8858335181 0.6491942888
Ar -1.1146959938 3.8234442757 -2.3431615141
Ar 3.7276795645 1.4986191051 -2.2131430193
Ar -2.9931449087 0.5669732938 5.2000567471
Ar -1.5804023423 -4.1913515788 -3.4441616825
Ar -5.9817136911 -0.1983843728 -0.5550940061
Ar 1.8614386127 -1.6902159202 5.5139797886
Ar 3.9978518565 -4.5466716501 0.0004599533
Ar -3.8259031531 -1.5693768302 2.1910987934
Ar -4.5365428829 -3.7119927545 -0.8890871899
Ar 0.3679217188 -5.7522630772 -0.5692941684
Ar 1.1343632625 -3.6526800176 2.4040154113
Ar -1.6213976042 -2.9449026971 4.9398107501
Ar 1.0457924868 2.2981998323 0.3273996772
Ar 3.1474769002 0.8334965044 3.0444550810
Ar 0.1330112274 0.2701980710 -2.6742150525
Ar 2.3589873321 -1.2108081682 -0.0939915670
Ar -2.4752406224 1.1482043752 -0.0920078655
Ar -0.3361707282 -0.2630442208 2.6436022901
Ar -1.1341095574 -2.2971065588 -0.3274581395
38
i = 48, E = -0.0618690996
Ar 4.6176511365 -2.5517879853 2.9794442903
Ar -5.1164331354 1.9602610501 2.4179106371
Ar -3.3007946704 -0.9442485862 -3.1243204627
Ar 1.7728699400 -3.3625680749 -2.9737325881
Ar 0.5595045557 1.8021720977 5.6631173173
Ar -2.3913187750 -5.0705794661 1.8950056776
Ar -4.6548786865 2.5666300090 -2.7853979463
Ar 2.8896533688 -0.5911657520 -5.1449112990
Ar -1.5847062694 3.2223149772 2.9014938970
Ar 4.5955224485 3.5959960544 0.8349780518
Ar -0.6304395868 -1.6512212715 -5.7594703016
Ar -2.0201850589 1.8084480856 -5.3707344561
Ar -3.7505092629 4.6778192940 0.1888416834
Ar 1.9523951142 4.4443377171 3.3643904964
Ar 5.2024231688 -1.9517892334 -2.4791251222
Ar 5.8779397699 0.0523032041 0.5888298571
Ar 2.4362407593 5.0440094432 -1.9048320391
Ar 1.5489710808 2.9288948037 -4.9320915657
Ar -0.1945648564 5.9012170940 0.6478395936
Ar -1.0939931285 3.8091749939 -2.3499761164
Ar 3.7351024623 1.5287825169 -2.1825988748
Ar -2.9606385029 0.5453747425 5.1859230298
Ar -1.7577726919 -4.3480493647 -3.4154664061
Ar -5.9600750356 -0.1842496230 -0.5691365111
Ar 1.8800684533 -1.6988736411 5.4561955687
Ar 3.8856789521 -4.5867344890 -0.0774487232
Ar -3.7879510621 -1.5732344924 2.1670395154
Ar -4.5577098008 -3.7044916413 -0.8793468954
Ar 0.3115249698 -5.8317653790 -0.6041405525
Ar 1.1029112365 -3.7230193462 2.3839142867
Ar -1.6109164049 -2.9654946514 4.9232991914
Ar 1.0612538345 2.3350700290 0.3461519659
Ar 3.1897079093 0.9028551689 3.0732237317
Ar 0.1970424988 0.2670210517 -2.6483958263
Ar 2.3852449571 -1.1594765674 0.0179122084
Ar -2.4402583696 1.1270126219 -0.0991342853
Ar -0.2936299484 -0.2811813665 2.6268300884