[CP2K-user] Restart error
Jérôme Claverie
jclaver... at gmail.com
Thu Dec 6 14:20:10 UTC 2018
Hello,
I was performing a cell optimization and the calculation didn't converge
within the number of steps I gave, so I would like to restart my run but
I had the following error:
*******************************************************************************
* ___ *
* / \ *
* [ABORT] No &KIND section was possible to associate to the atomic
kind <CA>. *
* \___/ The KIND section were also scanned for the corresponding
element *
* | <Ca> and for the DEFAULT section but no match was found.
Check *
* O/| your input
file! *
* /| | *
* / \ qs_kind_types.F:1458 *
*******************************************************************************
Please find attached my restart file, I never used the atomic kind "CA"
and always "Ca" so I don't understand this error.
Thanks for helping me.
Jérôme
--
Jérôme Claverie, PhD candidate
Department of Physics and Chemistry, UNESP, Ilha Solteira-SP, Brazil
Laboratory of Civil Engineering and Mechanical Engineering, INSA de Rennes, France
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# Version information for this restart file
# current date 2018-12-06 13:36:13.853
# current working dir /home/jerome/GoogleDrive/PhD/c3s/aimd/surface_energy
# Program compiled at lundi 19 novembre 2018, 16:34:05 (UTC+0100)
# Program compiled on pc-gc002
# Program compiled for local
# Source code revision number svn:18464
&GLOBAL
PROJECT_NAME CELL_OPT
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
OPTIMIZER LBFGS
MAX_ITER 100
MAX_DR 3.0000000000000001E-03
MAX_FORCE 3.0000000000000001E-03
RMS_DR 3.0000000000000001E-03
RMS_FORCE 3.0000000000000001E-03
STEP_START_VAL 100
TYPE DIRECT_CELL_OPT
CONSTRAINT Z
&BFGS
&END BFGS
&END CELL_OPT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR DIAGONAL_ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ./BASIS_SET
POTENTIAL_FILE_NAME ./GTH_POTENTIALS
&SCF
MAX_SCF 20
EPS_SCF 1.0000000000000001E-05
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF T
EPS_SCF 1.0000000000000001E-05
MAX_SCF 50
&END OUTER_SCF
&END SCF
&QS
EPS_DEFAULT 1.0000000000000000E-10
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
METHOD GPW
&END QS
&MGRID
NGRIDS 5
CUTOFF 4.0000000000000000E+02
&END MGRID
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
&END PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
R_CUTOFF 1.6000000000000000E+01
TYPE DFTD3
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&POISSON
PERIODIC XYZ
&END POISSON
&PRINT
&E_DENSITY_CUBE OFF
&END E_DENSITY_CUBE
&END PRINT
&END DFT
&SUBSYS
&CELL
A 1.2739666669329571E+01 0.0000000000000000E+00 0.0000000000000000E+00
B -2.2214458057809239E-02 1.0114914807471273E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 4.8259999999999998E+01
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
Ca 5.3497925200171474E+00 3.6654452826290016E+00 3.5919717801649540E+01
Ca 3.1298588201968549E+00 7.3993403878096338E+00 3.4631204989182194E+01
Ca 5.6586953034472183E+00 4.1788710774740712E-01 3.4991759650565662E+01
Ca 1.2008243435866692E+01 4.5032989437654464E-01 8.3280597336525890E+00
Ca 9.4094770272755532E+00 7.4398630692335264E+00 8.5910752381600730E+00
Ca -1.0863325587611852E+00 3.6830267349666386E+00 7.3889965690684685E+00
O 7.2392491119502038E+00 6.8753406855497028E+00 7.8914612502662775E+00
O 1.3998266536477771E-01 -1.6325693479253294E+00 8.7876718545180932E+00
O 1.1037552951959522E+00 4.3034602196253067E+00 7.7146485814142931E+00
Ca 4.8695094066550249E-01 6.2070601974422122E+00 9.0406758993814869E+00
Ca 8.7552196420653736E+00 4.0470705104160887E+00 9.1813083514514791E+00
Ca -6.8342256149174219E-01 -1.2669632167923397E+00 1.1180663908265526E+01
Si 6.7124265638408902E+00 6.1412745251090390E+00 9.2408733284722171E+00
Si 1.6303588980894401E+00 3.4280685657940908E+00 9.0158737511240989E+00
Si 1.7298635715663799E+00 -1.2772754617886510E+00 9.1496832298081543E+00
O 6.5083544937522335E+00 4.4713274222067136E+00 9.0882005196751123E+00
O 3.4889096904891331E-01 2.3366599210222074E+00 9.2468305276266136E+00
O 2.2281974373478435E+00 9.3106938946806300E-03 8.3407777919142418E+00
O 1.4263657897074560E+00 4.4021657912400540E+00 1.0387135610490448E+01
O 1.0816641088109893E+01 5.3465979512960269E+00 8.7743614709640401E+00
O 8.1119757071000205E+00 6.2198065989630091E+00 1.0274700801943020E+01
O 1.0262085394420843E+01 2.2631637019714050E+00 8.6065539753137763E+00
O 1.0360788305495820E+01 9.3133467642483510E+00 9.5142961519355591E+00
O 2.5412547141897126E+00 -2.6856555600741485E+00 9.1708913742517950E+00
O 3.1672069247702841E+00 2.9205842836774472E+00 9.0834041101570087E+00
O 1.6727124620795699E+00 -7.9914010560587068E-01 1.0850361914252961E+01
O 5.4780285799537936E+00 6.6426636355358024E+00 1.0222293141120945E+01
Ca -9.5470918942606153E-01 3.7313902230724727E+00 1.0721315122324452E+01
Ca 9.7959897759627932E+00 6.1920613733978813E+00 1.1779189919293257E+01
Ca 9.3385994571721103E+00 9.9718999585185786E-01 1.0473156667218426E+01
Ca 3.2044064375926231E+00 9.7040990645376812E-01 1.0266265778023220E+01
Ca 3.3921192962545623E+00 7.4946658446378640E+00 1.1320161439721366E+01
Ca 4.5898367380206775E+00 4.2929009270090956E+00 1.0387887797403407E+01
O -6.4951421538563492E-01 6.4685141037700173E+00 1.1261466192176663E+01
O 7.7551102829780056E+00 2.3902434852674176E-03 1.1818357238457946E+01
O 9.3871920215505469E+00 3.3352312237136772E+00 1.1492341990536010E+01
Ca 6.5634927344456617E+00 6.6719669751950166E+00 1.2442262110825972E+01
Ca 2.2314604675781453E+00 4.1883930412085517E+00 1.2658047959919518E+01
Ca 5.9279970201977390E+00 7.7957207255193972E-01 1.2894132777242319E+01
Si -5.2578257751260633E-02 6.1376279158622369E+00 1.2795332460407529E+01
Si 8.5494051889235827E+00 3.4759746130295390E+00 1.3020361353396670E+01
Si 8.7782291441019655E+00 -6.3297831252571513E-01 1.2938846792135722E+01
O -1.8065285542820184E-01 4.4445624425672392E+00 1.2889678866082528E+01
O 6.9789653758699668E+00 2.9412606150621374E+00 1.3018953540486152E+01
O 1.0366220152607053E+01 -1.6298931424627444E-01 1.2545743193804057E+01
O 8.5004355476483244E+00 5.1085054781746804E+00 1.3362328259615991E+01
O 4.2130433439537081E+00 5.5142927916182476E+00 1.2541956976832729E+01
O 1.5070027637653516E+00 6.5532708628027789E+00 1.3026440108627691E+01
O 3.9558100199797397E+00 2.2575837072164364E+00 1.2226049675202443E+01
O 4.2049992159954162E+00 9.1359136030150303E+00 1.2943856526389622E+01
O 8.6435777001582537E+00 -2.2694172401071988E+00 1.2872053147732531E+01
O 9.4654175930796889E+00 2.7571559427235308E+00 1.4185468839263159E+01
O 8.4475320123551132E+00 -1.7151548162042762E-01 1.4491078027076551E+01
O -1.1321255428017722E+00 6.8606474643955915E+00 1.3818791049394127E+01
Ca 5.0644416556159371E+00 4.0349597857146238E+00 1.4175069886149267E+01
Ca 3.5152888156446425E+00 7.2157855418918428E+00 1.4499482181043495E+01
Ca 2.7483960280291351E+00 7.8206849799607170E-01 1.3825031928014333E+01
Ca 1.1128666606138999E+01 5.7988576731041970E-02 1.4825951706841957E+01
Ca 9.3707927640383133E+00 6.9164737762762361E+00 1.4909253791183502E+01
Ca -1.1462427266828421E+00 3.5253114239611518E+00 1.4827353305086369E+01
O 5.8247831957334366E+00 6.5398947291108245E+00 1.4792725255881182E+01
O 7.6085923885487905E-01 -7.8333097331857907E-02 1.4935793584556928E+01
O 2.5648006186250671E+00 3.0645407398505378E+00 1.4794804188377316E+01
Ca -2.2702413017717152E-01 6.6104370085242730E+00 1.6099473811817916E+01
Ca 8.6057792854126713E+00 3.7823959879770732E+00 1.6367430279667420E+01
Ca -9.5787791146429713E-01 -7.3123069787686490E-01 1.8284898240364306E+01
Si 6.3544169605739018E+00 5.9924104197812573E+00 1.6243875563238312E+01
Si 2.2721332509422538E+00 3.9293292800806228E+00 1.6200981777284898E+01
Si 1.6929818178661082E+00 -6.3317830898945671E-01 1.6194920638359449E+01
O 6.2726736647346906E+00 4.2782102773869246E+00 1.6179262999431071E+01
O 6.3857498248547284E-01 4.2838363884325865E+00 1.6328155564885119E+01
O 3.2576731756875303E+00 -7.8796776029410293E-02 1.6005798208544658E+01
O 3.2169564078968724E+00 5.2794267771096823E+00 1.6087284880050660E+01
O 1.0595499098544305E+01 5.1420149818234204E+00 1.6261082018695969E+01
O 7.9440521886459488E+00 6.2283531405127146E+00 1.6571756818170069E+01
O 1.0810475481807599E+01 1.7084077369922752E+00 1.6641514932336619E+01
O 1.0439961794054469E+01 8.4887872936212574E+00 1.6496132913493238E+01
O 1.8240439751536830E+00 -2.2822171867417431E+00 1.6178586814323481E+01
O 2.7750454274137866E+00 3.1635899056058574E+00 1.7621958177685240E+01
O 1.1895838717190919E+00 -1.5245335533871437E-01 1.7701382543318989E+01
O 5.4716112225022506E+00 6.4804177254293434E+00 1.7537573797695543E+01
Ca -1.1473452572477660E+00 3.5987591527922826E+00 1.7909233729739068E+01
Ca 9.7050874909451945E+00 6.5295758992041941E+00 1.8069125720945145E+01
Ca 8.7821386989607628E+00 2.6597939629508816E-01 1.6819467980902196E+01
Ca 3.2433429639071139E+00 8.8542262298867558E-01 1.8168875562546749E+01
Ca 3.1789577520915366E+00 6.9703747337877831E+00 1.7992842982645236E+01
Ca 5.1494730767185279E+00 4.0593771652796518E+00 1.8251695896265339E+01
O -7.2164866401603123E-01 6.9532974091950619E+00 1.8518759312366313E+01
O 7.5731985583198842E+00 -8.0302981863421519E-01 1.8490208869382489E+01
O 7.7131265692273194E+00 2.3660448933484868E+00 1.8588645570256155E+01
Ca 6.2958676764357087E+00 6.9374795947276739E+00 1.9729445810460934E+01
Ca 2.2574323234261051E+00 4.0910054515627765E+00 1.9893252984491610E+01
Ca 6.2043849531116821E+00 7.2696544902438121E-01 1.9657721053541966E+01
Si -1.9469618833558501E-02 6.2544633093018209E+00 1.9843204571992963E+01
Si 8.2279819187908849E+00 3.5545847856169526E+00 1.9694436974907067E+01
Si 8.5441366756668220E+00 -1.0293922342996276E+00 1.9789968542089852E+01
O -8.8253559927471179E-02 4.5292001927298911E+00 1.9786290383847810E+01
O 6.9179842854965710E+00 4.5365891260070113E+00 1.9949646207813217E+01
O 1.0026500534916096E+01 -2.5743373446594614E-01 1.9780498027585349E+01
O 9.5378051590745798E+00 4.2837985774358378E+00 1.8977133497079489E+01
O 4.1120203893362044E+00 5.5926709268366785E+00 1.9852481110448672E+01
O 1.5847736837842168E+00 6.5581946661572692E+00 1.9864525341269839E+01
O 4.4403833530382597E+00 2.3370327826079702E+00 1.9892624473797426E+01
O 4.1902862273801906E+00 9.3145232717951245E+00 1.9860590651403335E+01
O 8.6979362829351032E+00 -2.6647239127930766E+00 1.9973354351849771E+01
O 8.7501928251521495E+00 3.0163636949869148E+00 2.1224086977000827E+01
O 7.7175617270280092E+00 -4.0623201194369568E-01 2.1089643734992350E+01
O -8.1775694649366837E-01 6.6310387974933445E+00 2.1237646747095997E+01
Ca 5.0325228276565932E+00 4.3171150716861248E+00 2.1580740707181874E+01
Ca 3.3266305500504889E+00 7.4006272703993066E+00 2.1329681274239238E+01
Ca 3.4055352321726740E+00 8.9673563895041231E-01 2.1515838955796557E+01
Ca 9.4763967770066682E+00 8.7844156667934115E-01 2.1845477233614321E+01
Ca 9.7364394183754168E+00 7.3824812363203325E+00 2.2075962561686779E+01
Ca -1.3604299069204957E+00 4.1487933191225599E+00 2.1757945194565572E+01
O 5.5940352635554307E+00 6.7212149836430886E+00 2.2079113634191909E+01
O 1.5013920425276956E+00 -3.1910904166814702E-01 2.2107029685847941E+01
O 2.4526157282717036E+00 2.9536274157074134E+00 2.2099115521570017E+01
Ca -4.1671866283971440E-03 6.6976050270149399E+00 2.3545981867449953E+01
Ca 8.5669208271228090E+00 4.0951490674383262E+00 2.3481218600117561E+01
Ca -3.2652147400260761E-01 6.0677583263149548E-01 2.3242777518321514E+01
Si 6.3836396348946973E+00 6.3275665377451320E+00 2.3469850799877843E+01
Si 2.1182973877573783E+00 3.7512462951662724E+00 2.3541032952353003E+01
Si 2.1363906254787093E+00 -8.3480114264974703E-01 2.3555528276627165E+01
O 6.2775272383623397E+00 4.6047516282828926E+00 2.3572038069630533E+01
O 5.4741610760724035E-01 4.3113443123610624E+00 2.3409673206615828E+01
O 3.6626283486950930E+00 -1.7684296551769901E-01 2.3654496084148420E+01
O 3.3326611239377235E+00 4.8914168908477471E+00 2.3574702777961562E+01
O 1.0497580234735777E+01 5.5085403337967582E+00 2.3478201719275997E+01
O 8.0137602047462906E+00 6.5529870493496780E+00 2.3487202987884153E+01
O 1.0749272462314201E+01 2.2701431849103684E+00 2.3392964393583448E+01
O 1.0419590929023947E+01 9.3156054086330276E+00 2.3415424387085917E+01
O 2.1864746788564853E+00 -2.4753187423834917E+00 2.3461680349192029E+01
O 2.3013688024078292E+00 2.8997762456740985E+00 2.4979435441470667E+01
O 1.1327229550079583E+00 -3.3523310354611330E-01 2.4768946917524847E+01
O 5.7162834596905236E+00 7.0943412979179321E+00 2.4769227717356539E+01
Ca -1.2820894528266511E+00 4.0424364312071939E+00 2.5099634240040928E+01
Ca 9.5454769936631170E+00 6.9691365464306605E+00 2.5333559014107358E+01
Ca 9.7303026376659876E+00 8.6948709778062372E-01 2.5242874572202403E+01
Ca 2.5843955616704641E+00 5.0268836816077356E-01 2.6385600149625837E+01
Ca 3.3918843203168692E+00 6.6864297978167091E+00 2.5204581828943539E+01
Ca 4.8962181129561113E+00 3.6050391315497454E+00 2.5221132831552346E+01
O -8.9784607602652289E-01 6.4842909209494826E+00 2.5733681792741553E+01
O 7.6452567560055291E+00 -7.8798346650407719E-02 2.5667994503063369E+01
O 9.2261331295579296E+00 3.1581274707691560E+00 2.5735236603202640E+01
Ca 6.1584732257790158E+00 6.6243798436494572E+00 2.7134406593810613E+01
Ca 2.2057589804607143E+00 3.9629074039341270E+00 2.7239386515621046E+01
Ca 5.4930920460774892E+00 -5.8521031307425542E-01 2.5074257087361563E+01
Si -1.5028382391656584E-02 6.0252778926335218E+00 2.7033335550148600E+01
Si 8.6705208398793925E+00 3.9383006605768203E+00 2.7130854763304882E+01
Si 8.0938061010639597E+00 -6.1058660378524521E-01 2.7173410891950144E+01
O -9.7771398303012291E-02 4.2994621746890394E+00 2.7102611324436186E+01
O 7.0755865551481607E+00 4.3588392879680633E+00 2.6941381146886084E+01
O 9.6616903591645311E+00 -8.4915724361540448E-02 2.7420120501417824E+01
O 9.6308970242360701E+00 5.2782953124096945E+00 2.7267239134063715E+01
O 4.2209941810341514E+00 5.1643132507355247E+00 2.6941684884349073E+01
O 1.5710926791672677E+00 6.3056788234316192E+00 2.6703795641298864E+01
O 4.7053666041423190E+00 1.6383533267941808E+00 2.6627845121676309E+01
O 4.1284386793174699E+00 8.5650746971178968E+00 2.6780588427966464E+01
O 8.2016808977158515E+00 -2.2667799827613573E+00 2.7113746573263331E+01
O 8.9223747332552747E+00 3.0627806641020987E+00 2.8547174987754040E+01
O 7.1704714243916365E+00 -9.0404544012647831E-02 2.8465473681506555E+01
O -5.5291778305027151E-01 6.5490938953610920E+00 2.8489712574163303E+01
Ca 5.3527808784977022E+00 3.4818407319436409E+00 2.8337083934606959E+01
Ca 3.0311246472840496E+00 7.0685581892279838E+00 2.8327862439522153E+01
Ca 4.8156759995106286E+00 7.4863235799205882E-02 2.8494498392239500E+01
Ca 9.1176820041304421E+00 7.3964024667386474E-01 2.9592468631541980E+01
Ca 9.8723509039888615E+00 7.2183382025016787E+00 2.8809433949703141E+01
Ca -1.2770710518735924E+00 4.0592405849004320E+00 2.9122527294058319E+01
O 5.2436202689212612E+00 6.8633911833287673E+00 2.9442911661844889E+01
O 2.2535000138987007E+00 -1.9903733468893092E-01 2.8745540574296307E+01
O 3.2494288716924653E+00 2.6823977116382838E+00 2.9117294458974307E+01
Ca 1.7951661877701239E-01 6.7920467327815253E+00 3.0830401350477928E+01
Ca 8.5853996504128816E+00 4.1932972426507718E+00 3.0637255620016635E+01
Ca -4.4419188718289926E-01 7.6045458591278581E-01 3.0420812746846405E+01
Si 6.3067938532426684E+00 6.1342129883682270E+00 3.0485201113762933E+01
Si 2.2493891349836486E+00 3.4066572568801283E+00 3.0227524921695686E+01
Si 2.4895482604080410E+00 -6.1680973802362005E-01 3.0332381069519915E+01
O 6.1332898161068652E+00 4.4438587872194280E+00 3.0386124600820455E+01
O 6.9052387953081917E-01 2.8421083711396902E+00 3.0163154362895938E+01
O 4.0581153405238473E+00 -1.3328791054522884E-01 3.0792554166714726E+01
O 2.1380628016511185E+00 5.0211459880725746E+00 2.9749045627751883E+01
O 1.0585982194868961E+01 5.5075888505431241E+00 3.0762316038757753E+01
O 7.8747187973343840E+00 6.5494639925898737E+00 3.0316485507563108E+01
O 1.0337928782615792E+01 2.1926885945940722E+00 3.1130515048055290E+01
O 1.0652673158248916E+01 9.0604124846379488E+00 3.0406387132520425E+01
O 2.3263999767252166E+00 -2.2637270392706470E+00 3.0407548953096434E+01
O 3.0238409188732951E+00 3.3914181909661858E+00 3.1774539344573768E+01
O 1.4347992912987710E+00 9.1521228885454466E-04 3.1440253163686197E+01
O 5.7040711962840014E+00 6.4682919124178673E+00 3.2014232836602353E+01
Ca -1.7955942588801848E+00 4.2824181397716812E+00 3.2901929065703918E+01
Ca 9.7750970115390761E+00 7.4678891163906256E+00 3.1989076637434184E+01
Ca 9.6160084190342303E+00 9.5248678979522816E-01 3.3133120171048866E+01
Ca 2.9637790891236517E+00 9.9603154133546312E-01 3.2832816353027425E+01
Ca 3.4312201304475960E+00 6.0714353338488225E+00 3.1385006846834319E+01
Ca 5.4259949357416852E+00 3.6546096902327712E+00 3.2583265018838489E+01
O -8.1938897636422758E-01 6.6437673699775832E+00 3.3059260255074996E+01
O 8.0570534876688331E+00 -7.9127001323730439E-01 3.2492093963504104E+01
O 9.5556359048286232E+00 2.9237588521882016E+00 3.4267380850689122E+01
Ca 6.8433098778963188E+00 6.1753375184359092E+00 3.4220095613182664E+01
Ca 2.4341262696631967E+00 4.0667269703107998E+00 3.4160650266291491E+01
Ca 5.7008630274068155E+00 -1.2742274325561180E+00 3.2124685625642208E+01
Si 4.1648098881091394E-01 6.0613655874352164E+00 3.3994890060543227E+01
Si 8.0301147959598858E+00 3.4463115462423617E+00 3.4339609165963125E+01
Si 8.1213108804795269E+00 -1.3338878944247006E+00 3.4171453564944052E+01
O 1.5756572800420529E-01 4.3971497432201989E+00 3.4101191226427737E+01
O 6.7571087261636151E+00 2.3394083252062434E+00 3.4184549771410218E+01
O 8.6567212065644075E+00 -7.7813291979076590E-02 3.5015314484717294E+01
O 7.7962620229015238E+00 4.3560453836924307E+00 3.2910970428320084E+01
O 4.5179477080431223E+00 5.3356155990050622E+00 3.4550607368936369E+01
O 1.8128784672694715E+00 6.1577675944151347E+00 3.2967273874519051E+01
O 3.9091160167269585E+00 2.2698400006058321E+00 3.4662058415358729E+01
O 4.0312359684755235E+00 9.3378162471575568E+00 3.3781491801034406E+01
O 8.9112305009472195E+00 -2.7535204826397766E+00 3.4104831978770697E+01
O 7.5424581007549767E+00 4.3690131396233589E+00 3.5622345616278267E+01
O 6.5236771011500769E+00 -1.6833114714072741E+00 3.4509526287600536E+01
O 1.0231778628619679E+00 6.6510250631554557E+00 3.5381527873645361E+01
&END COORD
&KIND Si
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q4
&POTENTIAL
2 2
0.4400000000000000E+00 1 -0.6269288330000000E+01
2
0.4356338300000000E+00 2 0.8951741500000001E+01 -0.2706270820000000E+01
0.3493780600000000E+01
0.4979421800000000E+00 1 0.2431276730000000E+01
# Potential name: GTH-PBE-Q4 for symbol: SI
# Potential read from the potential filename: ./GTH_POTENTIALS
&END POTENTIAL
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q6
&POTENTIAL
2 4
0.2445543000000000E+00 2 -0.1666721480000000E+02 0.2487311320000000E+01
2
0.2209559200000000E+00 1 0.1833745811000000E+02
0.2113324700000000E+00 0
# Potential name: GTH-PBE-Q6 for symbol: O
# Potential read from the potential filename: ./GTH_POTENTIALS
&END POTENTIAL
&END KIND
&KIND Ca
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q10
&POTENTIAL
4 6
0.3900000000000000E+00 2 -0.4167072220000000E+01 -0.1583797810000000E+01
3
0.2893557200000000E+00 2 0.2053187635000000E+02 -0.7129785780000000E+01
0.9204513870000000E+01
0.3278820600000000E+00 2 0.5805605130000000E+01 -0.4287533600000000E+00
0.5073078200000000E+00
0.6796171300000000E+00 1 0.5806826000000000E-01
# Potential name: GTH-PBE-Q10 for symbol: CA
# Potential read from the potential filename: ./GTH_POTENTIALS
&END POTENTIAL
&END KIND
&TOPOLOGY
COORD_FILE_NAME ./m3_040_ortho.xyz
COORD_FILE_FORMAT XYZ
NUMBER_OF_ATOMS 216
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
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