Commit 02c598c0 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

initial test case for Siesta

parent 1c7fa1cb
-466.41494320905912
The above number is the electronic (free)energy: -466.96802127519641
Plus the pressure : 1.3595453680289311E-005 ( 0.20000000000000001 GPa)
times the orbital volume (in Bohr**3): 2989.9825130944155
-466.41494320989051
The above number is the electronic (free) harris energy: -466.96802127602780
Plus the pressure : 1.3595453680289311E-005 ( 0.20000000000000001 GPa)
times the orbital volume (in Bohr**3): 2989.9825130944155
Start of run 0.000
-------------- end of scf step 1.974
-------------- end of scf step 2.079
-------------- end of scf step 2.184
-------------- end of scf step 2.289
-------------- end of scf step 2.394
-------------- end of scf step 2.498
-------------- end of scf step 2.603
-------------- end of scf step 2.708
-------------- end of scf step 2.813
-------------- end of scf step 2.918
-------------- end of scf step 3.025
-------------- end of scf step 3.130
-------------- end of scf step 3.235
-------------- end of scf step 3.339
-------------- end of scf step 3.443
-------------- end of scf step 3.548
-------------- end of scf step 3.653
-------------- end of scf step 3.759
-------------- end of scf step 3.864
-------------- end of scf step 3.971
-------------- end of scf step 4.076
--- end of geometry step 4.250
End of run 4.252
-34.3212469149
-0.000047631 0.000000000 0.000000000
0.000000000 -0.000025120 -0.000000000
-0.000000000 0.000000000 -0.000003624
3
1 8 0.000000000 -0.031546532 0.000000000 O
2 1 0.025540252 0.016408570 -0.000000000 H
2 1 -0.025540252 0.016408570 -0.000000000 H
<preamble>
<basis_specs>
===============================================================================
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 4.7090 3.7597
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs:-0.47718
L=1 Nkbl=1 erefs: 0.10755E-02
L=2 Nkbl=1 erefs: 0.20099E-02
===============================================================================
</basis_specs>
<pseudopotential_header>
H pb rel nc
ATM3 25-JUL-06 Troullier-Martins
1s 1.00r r= 1.09/2p 0.00r r= 1.09/3d 0.00r r= 1.09/4f 0.00r r= 1.09/
</pseudopotential_header>
</preamble>
H # Symbol
H # Label
1 # Atomic number
1.00000000000 # Valence charge
1.01000000000 # Mass
1.66244616085 # Self energy
1 3 # Lmax for basis, no. of nl orbitals
2 3 # Lmax for projectors, no. of nl KB projectors
# PAOs:__________________________
0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population
500 0.943685657399E-02 4.70899143042 # npts, delta, cutoff
0.00000000000 1.57468771010
0.943685657399E-02 1.57453645976
0.188737131480E-01 1.57410690135
0.283105697220E-01 1.57339114558
0.377474262960E-01 1.57238942334
0.471842828699E-01 1.57110206963
0.566211394439E-01 1.56952952286
0.660579960179E-01 1.56767232886
0.754948525919E-01 1.56553114643
0.849317091659E-01 1.56310675380
0.943685657399E-01 1.56040005598
0.103805422314 1.55741209286
0.113242278888 1.55414404794
0.122679135462 1.55059725770
0.132115992036 1.54677322136
0.141552848610 1.54267361101
0.150989705184 1.53830028206
0.160426561758 1.53365528367
0.169863418332 1.52874086935
0.179300274906 1.52355950735
0.188737131480 1.51811389079
0.198173988054 1.51240694748
0.207610844628 1.50644184925
0.217047701202 1.50022202058
0.226484557776 1.49375114662
0.235921414350 1.48703318023
0.245358270924 1.48007234817
0.254795127498 1.47287315615
0.264231984072 1.46544039275
0.273668840646 1.45777913208
0.283105697220 1.44989473510
0.292542553794 1.44179284956
0.301979410368 1.43347940845
0.311416266942 1.42496062695
0.320853123516 1.41624299791
0.330289980090 1.40733328564
0.339726836664 1.39823851823
0.349163693238 1.38896597826
0.358600549812 1.37952319197
0.368037406386 1.36991791692
0.377474262960 1.36015812814
0.386911119534 1.35025200291
0.396347976108 1.34020790415
0.405784832682 1.33003436254
0.415221689256 1.31974005747
0.424658545830 1.30933379693
0.434095402404 1.29882449639
0.443532258978 1.28822115680
0.452969115552 1.27753284196
0.462405972126 1.26676865520
0.471842828699 1.25593771559
0.481279685273 1.24504913389
0.490716541847 1.23411198822
0.500153398421 1.22313529977
0.509590254995 1.21212800851
0.519027111569 1.20109894919
0.528463968143 1.19005682795
0.537900824717 1.17901019993
0.547337681291 1.16796744240
0.556774537865 1.15693673826
0.566211394439 1.14592605280
0.575648251013 1.13494311391
0.585085107587 1.12399539313
0.594521964161 1.11309008784
0.603958820735 1.10223410469
0.613395677309 1.09143404435
0.622832533883 1.08069618764
0.632269390457 1.07002648305
0.641706247031 1.05943053578
0.651143103605 1.04891359828
0.660579960179 1.03848056233
0.670016816753 1.02813595271
0.679453673327 1.01788392244
0.688890529901 1.00772824963
0.698327386475 0.997672335935
0.707764243049 0.987719206550
0.717201099623 0.977871511873
0.726637956197 0.968131530668
0.736074812771 0.958501174802
0.745511669345 0.948981995498
0.754948525919 0.939575191070
0.764385382493 0.930281616121
0.773822239067 0.921101792146
0.783259095641 0.912035919514
0.792695952215 0.903083890758
0.802132808789 0.894245305143
0.811569665363 0.885519484435
0.821006521937 0.876905489815
0.830443378511 0.868402139866
0.839880235085 0.860008029552
0.849317091659 0.851721550110
0.858753948233 0.843540909757
0.868190804807 0.835464155105
0.877627661381 0.827489193190
0.887064517955 0.819613813962
0.896501374529 0.811835713130
0.905938231103 0.804152515191
0.915375087677 0.796561796490
0.924811944251 0.789061108139
0.934248800825 0.781647998587
0.943685657399 0.774320035646
0.953122513973 0.767074827741
0.962559370547 0.759910044140
0.971996227121 0.752823433906
0.981433083695 0.745812843285
0.990869940269 0.738876231247
1.00030679684 0.732011682847
1.00974365342 0.725217420081
1.01918050999 0.718491809893
1.02861736656 0.711833368975
1.03805422314 0.705240764858
1.04749107971 0.698712813151
1.05692793629 0.692248470411
1.06636479286 0.685846821349
1.07580164943 0.679507061809
1.08523850601 0.673228475111
1.09467536258 0.667010406156
1.10411221916 0.660852223228
1.11354907573 0.654753301453
1.12298593230 0.648713025162
1.13242278888 0.642730785111
1.14185964545 0.636805978991
1.15129650203 0.630938010560
1.16073335860 0.625126290284
1.17017021517 0.619370235262
1.17960707175 0.613669268923
1.18904392832 0.608022821085
1.19848078490 0.602430327873
1.20791764147 0.596891231646
1.21735449804 0.591404980935
1.22679135462 0.585971030370
1.23622821119 0.580588840626
1.24566506777 0.575257878351
1.25510192434 0.569977616100
1.26453878091 0.564747532277
1.27397563749 0.559567111067
1.28341249406 0.554435842370
1.29284935064 0.549353221744
1.30228620721 0.544318750337
1.31172306378 0.539331934826
1.32115992036 0.534392287357
1.33059677693 0.529499325480
1.34003363351 0.524652572090
1.34947049008 0.519851555366
1.35890734665 0.515095808711
1.36834420323 0.510384870690
1.37778105980 0.505718284973
1.38721791638 0.501095600277
1.39665477295 0.496516370305
1.40609162952 0.491980153687
1.41552848610 0.487486513927
1.42496534267 0.483035019343
1.43440219925 0.478625243013
1.44383905582 0.474256762716
1.45327591239 0.469929160877
1.46271276897 0.465642024516
1.47214962554 0.461394945187
1.48158648212 0.457187518933
1.49102333869 0.453019346224
1.50046019526 0.448890031909
1.50989705184 0.444799185162
1.51933390841 0.440746419433
1.52877076499 0.436731352392
1.53820762156 0.432753605883
1.54764447813 0.428812805872
1.55708133471 0.424908582395
1.56651819128 0.421040569516
1.57595504786 0.417208405270
1.58539190443 0.413411731620
1.59482876100 0.409650194407
1.60426561758 0.405923443306
1.61370247415 0.402231131778
1.62313933073 0.398572917024
1.63257618730 0.394948459939
1.64201304387 0.391357425068
1.65144990045 0.387799480563
1.66088675702 0.384274298137
1.67032361360 0.380781553021
1.67976047017 0.377320923924
1.68919732674 0.373892092986
1.69863418332 0.370494745741
1.70807103989 0.367128571074
1.71750789647 0.363793261179
1.72694475304 0.360488511520
1.73638160961 0.357214020792
1.74581846619 0.353969490882
1.75525532276 0.350754626828
1.76469217934 0.347569136784
1.77412903591 0.344412731978
1.78356589248 0.341285126681
1.79300274906 0.338186038163
1.80243960563 0.335115186664
1.81187646221 0.332072295354
1.82131331878 0.329057090298
1.83075017535 0.326069300422
1.84018703193 0.323108657477
1.84962388850 0.320174896008
1.85906074508 0.317267753320
1.86849760165 0.314386969442
1.87793445822 0.311532287098
1.88737131480 0.308703451675
1.89680817137 0.305900211186
1.90624502795 0.303122316247
1.91568188452 0.300369520039
1.92511874109 0.297641578282
1.93455559767 0.294938249204
1.94399245424 0.292259293509
1.95342931082 0.289604474354
1.96286616739 0.286973557313
1.97230302396 0.284366310354
1.98173988054 0.281782503809
1.99117673711 0.279221910346
2.00061359369 0.276684304942
2.01005045026 0.274169464859
2.01948730683 0.271677169617
2.02892416341 0.269207200963
2.03836101998 0.266759342851
2.04779787656 0.264333381413
2.05723473313 0.261929104940
2.06667158970 0.259546303849
2.07610844628 0.257184770666
2.08554530285 0.254844300000
2.09498215943 0.252524688515
2.10441901600 0.250225734916
2.11385587257 0.247947239917
2.12329272915 0.245689006225
2.13272958572 0.243450838514
2.14216644230 0.241232543404
2.15160329887 0.239033929442
2.16104015544 0.236854807076
2.17047701202 0.234694988639
2.17991386859 0.232554288323
2.18935072517 0.230432522165
2.19878758174 0.228329508022
2.20822443831 0.226245065552
2.21766129489 0.224179016196
2.22709815146 0.222131183157
2.23653500804 0.220101391384
2.24597186461 0.218089467549
2.25540872118 0.216095240030
2.26484557776 0.214118538898
2.27428243433 0.212159195888
2.28371929091 0.210217044394
2.29315614748 0.208291919441
2.30259300405 0.206383657673
2.31202986063 0.204492097336
2.32146671720 0.202617078259
2.33090357378 0.200758441839
2.34034043035 0.198916031024
2.34977728692 0.197089690296
2.35921414350 0.195279265660
2.36865100007 0.193484604619
2.37808785665 0.191705556167
2.38752471322 0.189941970771
2.39696156979 0.188193700354
2.40639842637 0.186460598281
2.41583528294 0.184742519345
2.42527213952 0.183039319754
2.43470899609 0.181350857112
2.44414585266 0.179676990410
2.45358270924 0.178017580006
2.46301956581 0.176372487618
2.47245642239 0.174741576306
2.48189327896 0.173124710458
2.49133013553 0.171521755779
2.50076699211 0.169932579277
2.51020384868 0.168357049250
2.51964070526 0.166795035271
2.52907756183 0.165246408179
2.53851441840 0.163711040063
2.54795127498 0.162188804253
2.55738813155 0.160679575302
2.56682498813 0.159183228981
2.57626184470 0.157699642263
2.58569870127 0.156228693309
2.59513555785 0.154770261461
2.60457241442 0.153324227229
2.61400927100 0.151890472274
2.62344612757 0.150468879407
2.63288298414 0.149059332568
2.64231984072 0.147661716819
2.65175669729 0.146275918335
2.66119355387 0.144901824389
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2.68006726701 0.142188304637
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2.69894098016 0.139520277336
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2.71781469331 0.136896879180
2.72725154988 0.135601650791
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2.74612526303 0.133043613841
2.75556211961 0.131780599674
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2.77443583275 0.129286073352
2.78387268933 0.128054361483
2.79330954590 0.126832885604
2.80274640248 0.125621548247
2.81218325905 0.124420252885
2.82162011562 0.123228903922
2.83105697220 0.122047406682
2.84049382877 0.120875667402
2.84993068534 0.119713593223
2.85936754192 0.118561092177
2.86880439849 0.117418073186
2.87824125507 0.116284446045
2.88767811164 0.115160121420
2.89711496821 0.114045010836
2.90655182479 0.112939026668
2.91598868136 0.111842082136
2.92542553794 0.110754091294
2.93486239451 0.109674969022
2.94429925108 0.108604631017
2.95373610766 0.107542993790
2.96317296423 0.106489974650
2.97260982081 0.105445491703
2.98204667738 0.104409463840
2.99148353395 0.103381810732
3.00092039053 0.102362452820
3.01035724710 0.101351311308
3.01979410368 0.100348308158
3.02923096025 0.993533660762E-01
3.03866781682 0.983664085137E-01
3.04810467340 0.973873596528E-01
3.05754152997 0.964161444026E-01
3.06697838655 0.954526883909E-01
3.07641524312 0.944969179573E-01
3.08585209969 0.935487601460E-01
3.09528895627 0.926081426990E-01
3.10472581284 0.916749940485E-01
3.11416266942 0.907492433108E-01
3.12359952599 0.898308202787E-01
3.13303638256 0.889196554152E-01
3.14247323914 0.880156798466E-01
3.15191009571 0.871188253558E-01
3.16134695229 0.862290243757E-01
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3.68037406386 0.464208109573E-01
3.68981092043 0.458355162340E-01
3.69924777700 0.452543095796E-01
3.70868463358 0.446771516269E-01
3.71812149015 0.441040033587E-01
3.72755834673 0.435348261050E-01
3.73699520330 0.429695815381E-01
3.74643205987 0.424082316703E-01
3.75586891645 0.418507388489E-01
3.76530577302 0.412970657535E-01
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3.99179033080 0.290632855333E-01
4.00122718737 0.285938779627E-01
4.01066404395 0.281274253440E-01
4.02010090052 0.276638980849E-01
4.02953775709 0.272032668375E-01
4.03897461367 0.267455024961E-01
4.04841147024 0.262905761947E-01
4.05784832682 0.258384593040E-01
4.06728518339 0.253891234291E-01
4.07672203996 0.249425404069E-01
4.08615889654 0.244986823032E-01
4.09559575311 0.240575214111E-01
4.10503260969 0.236190302475E-01
4.11446946626 0.231831815513E-01
4.12390632283 0.227499482808E-01
4.13334317941 0.223193036112E-01
4.14278003598 0.218912209323E-01
4.15221689256 0.214656738464E-01
4.16165374913 0.210426361655E-01
4.17109060570 0.206220819095E-01
4.18052746228 0.202039853034E-01
4.18996431885 0.197883207757E-01
4.19940117543 0.193750629556E-01
4.20883803200 0.189641866710E-01
4.21827488857 0.185556669465E-01
4.22771174515 0.181494790010E-01
4.23714860172 0.177455982459E-01
4.24658545830 0.173440002824E-01
4.25602231487 0.169446609001E-01
4.26545917144 0.165475560745E-01
4.27489602802 0.161526619651E-01
4.28433288459 0.157599549134E-01
4.29376974117 0.153694114408E-01
4.30320659774 0.149810082468E-01
4.31264345431 0.145947222068E-01
4.32208031089 0.142105303705E-01
4.33151716746 0.138284099597E-01
4.34095402404 0.134483383665E-01
4.35039088061 0.130702931515E-01
4.35982773718 0.126942520419E-01
4.36926459376 0.123201929296E-01
4.37870145033 0.119480938695E-01
4.38813830691 0.115779330775E-01
4.39757516348 0.112096889292E-01
4.40701202005 0.108433399574E-01
4.41644887663 0.104788648510E-01
4.42588573320 0.101162424532E-01
4.43532258978 0.975545175956E-02
4.44475944635 0.939647191628E-02
4.45419630292 0.903928221884E-02
4.46363315950 0.868386211022E-02
4.47307001607 0.833019117917E-02
4.48250687265 0.797824915867E-02
4.49194372922 0.762801592435E-02
4.50138058579 0.727947149289E-02
4.51081744237 0.693259602047E-02
4.52025429894 0.658736980118E-02
4.52969115552 0.624377326556E-02
4.53912801209 0.590178697901E-02
4.54856486866 0.556139164037E-02
4.55800172524 0.522256808036E-02
4.56743858181 0.488529726001E-02
4.57687543839 0.454956026983E-02
4.58631229496 0.421533832741E-02
4.59574915153 0.388261277659E-02
4.60518600811 0.355136508595E-02
4.61462286468 0.322157684737E-02
4.62405972126 0.289322976923E-02
4.63349657783 0.256630569728E-02
4.64293343440 0.224078658091E-02
4.65237029098 0.191665449171E-02
4.66180714755 0.159389161751E-02
4.67124400413 0.127248026091E-02
4.68068086070 0.952402485887E-03
4.69011771727 0.633641496103E-03
4.69955457385 0.316179728269E-03
4.70899143042 0.00000000000
0 1 2 0 0.000000 #orbital l, n, z, is_polarized, population
500 0.753448216998E-02 3.75970660282 # npts, delta, cutoff
0.00000000000 2.02814380024
0.753448216998E-02 2.02800283082
0.150689643400E-01 2.02761433741
0.226034465099E-01 2.02696697104
0.301379286799E-01 2.02606085673
0.376724108499E-01 2.02489618522
0.452068930199E-01 2.02347320642
0.527413751899E-01 2.02179222998
0.602758573598E-01 2.01985362720
0.678103395298E-01 2.01765783336
0.753448216998E-01 2.01520535056
0.828793038698E-01 2.01249675077
0.904137860398E-01 2.00953267934
0.979482682097E-01 2.00631385867
0.105482750380 2.00284109216
0.113017232550 1.99911526839
0.120551714720 1.99513736558
0.128086196890 1.99090845599
0.135620679060 1.98642971078
0.143155161230 1.98170240461
0.150689643400 1.97672792062
0.158224125570 1.97150775521
0.165758607740 1.96604352300
0.173293089910 1.96033696156
0.180827572080 1.95438993625
0.188362054249 1.94820444478
0.195896536419 1.94178262175
0.203431018589 1.93512674291
0.210965500759 1.92823922922
0.218499982929 1.92112265067
0.226034465099 1.91377972980
0.233568947269 1.90621334487
0.241103429439 1.89842653265
0.248637911609 1.89042249090
0.256172393779 1.88220458034
0.263706875949 1.87377632621
0.271241358119 1.86514141939
0.278775840289 1.85630371691
0.286310322459 1.84726724210
0.293844804629 1.83803618410
0.301379286799 1.82861489683
0.308913768969 1.81900789744
0.316448251139 1.80921986415
0.323982733309 1.79925563354
0.331517215479 1.78912019725
0.339051697649 1.77881869807
0.346586179819 1.76835642554
0.354120661989 1.75773881084
0.361655144159 1.74697142127
0.369189626329 1.73605995407
0.376724108499 1.72501022971
0.384258590669 1.71382818476
0.391793072839 1.70251986418
0.399327555009 1.69109141308
0.406862037179 1.67954906823
0.414396519349 1.66789914894
0.421931001519 1.65614804767
0.429465483689 1.64430222027
0.436999965859 1.63236817586
0.444534448029 1.62035246650
0.452068930199 1.60826167651
0.459603412369 1.59610241171
0.467137894539 1.58388128834
0.474672376709 1.57160492201
0.482206858879 1.55927991647
0.489741341049 1.54691285233
0.497275823219 1.53451027582
0.504810305389 1.52207868758
0.512344787559 1.50962453149
0.519879269729 1.49715418369
0.527413751899 1.48467394189
0.534948234069 1.47219001608
0.542482716239 1.45970851230
0.550017198409 1.44723542945
0.557551680579 1.43477664611