[CPMD-list] how use pseudopotential in Giannozzi's format
Axel Kohlmeyer
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Sat Sep 4 14:42:16 CEST 2004
On Fri, 3 Sep 2004, Eduardo Ariel Menendez P wrote:
dear eduardo,
EM>
EM> Hello,
EM>
EM> I need to run CPMD with a pseudopotential generated with the code of
EM> Paolo Giannozzi. (file Te.pz-mt_spd.NC)
EM> I tested this file with the codes FPMD and PWSCF (converted to format
EM> UPF).
EM> I am unable to use it with CPMD, probably because the format isno correct.
this is a correct observation.
EM> question 1) Can I use the file directly or using any tool to convert to
EM> the CPMD format (what is the native CPMD format?)
the gianozzi package comes with a tool, ps2cp, to convert the ncpp format
to the cpmd format. although the pseudopotential file should have all
information required, this converter needs the pseudowavefunctions
calculated separately (for some historical reasons, as paolo gianozzi
explained told me). so you will have to regenerate the pseudopotential
from the parameters you have used and also calculate the corresponding
pseudowavefunctions.
you may want to have a look at the attached 'driver' script, which
i am currently using for pseudopotential generation with that package.
since everything is done from a single script, chances are smaller to
accidentally pick up the wrong file (e.g. the all-electron wavefunction
file instead of the pseudo-wavefunction file for the pseudopotential
conversion).
EM>
EM> question 2) Can CPMD use a Giannozzi's pseudopotential with a non-linear
EM> core correction?
should be doable. at least for my tests the resulting pseudopotentials
match the ones created with the program from juerg hutters homepage and
the fhiPP98 package within the limits of what can be expected from
different codes.
regards,
axel.
EM> Thanks
EM>
EM> Eduardo A. Menendez Proupin
EM> Department of Physics
EM> Faculty of Science
EM> University of Chile
EM> Las Palmeras 3425
EM> Ñuñoa, Santiago
EM> Chile
EM> Phone: 56+2+678 74 11
EM> http://fisica.ciencias.uchile.cl/~emenendez/
EM>
EM>
EM> Follows my input file, output file, and pseudopotential files.
EM>
EM> &CPMD
EM> OPTIMIZE WAVEFUNCTION
EM> MAXSTEP
EM> 1000
EM> &END
EM>
EM>
EM> &DFT
EM> NEWCODE
EM> FUNCTIONAL LDA
EM> GC-CUTOFF
EM> 0.1E-07
EM> &END
EM>
EM> &SYSTEM
EM> ANGSTROM
EM> SYMMETRY
EM> 2
EM> CELL
EM> 6.481 1.0 1.0 0 0 0
EM> CUTOFF
EM> 12.0
EM> CHARGE
EM> 0.0
EM>
EM> &END
EM>
EM>
EM> &ATOMS
EM> *Cd.pz-mt.UPF KLEINMAN-BYLANDER UPF
EM> LMAX=D LOC=P
EM> 1
EM> 0.000000 0.000000 0.000000
EM> *Te.pz-mt_spd.NC KLEINMAN-BYLANDER
EM> LMAX=D LOC=P
EM> 1
EM> 1.62025 1.62025 1.62025
EM> &END
EM>
EM> Output file
EM>
EM>
EM> PROGRAM CPMD STARTED AT: Fri Sep 3 12:30:27 2004
EM>
EM>
EM>
EM> ****** ****** **** **** ******
EM> ******* ******* ********** *******
EM> *** ** *** ** **** ** ** ***
EM> ** ** *** ** ** ** ** **
EM> ** ******* ** ** ** **
EM> *** ****** ** ** ** ***
EM> ******* ** ** ** *******
EM> ****** ** ** ** ******
EM>
EM> VERSION 3.9.1
EM>
EM> COPYRIGHT
EM> IBM RESEARCH DIVISION
EM> MPI FESTKOERPERFORSCHUNG STUTTGART
EM>
EM> The CPMD consortium
EM> WWW: http://www.cpmd.org
EM> Mailinglist: cpmd-list at cpmd.org
EM> E-mail: cpmd at cpmd.org
EM>
EM>
EM> *** Aug 13 2004 -- 13:52:08 ***
EM>
EM> THE INPUT FILE IS: cdte.tegia.inp
EM> THIS JOB RUNS ON:
EM> THE CURRENT DIRECTORY IS:
EM> /home/eariel/mycpmd/CdTe
EM> THE TEMPORARY DIRECTORY IS:
EM> /home/eariel/mycpmd/CdTe
EM> THE PROCESS ID IS: 3130
EM> THE JOB WAS SUBMITTED BY: eariel
EM>
EM>
EM> SINGLE POINT DENSITY OPTIMIZATION
EM>
EM> PATH TO THE RESTART FILES: ./
EM> GRAM-SCHMIDT ORTHOGONALIZATION
EM> MAXIMUM NUMBER OF STEPS: 1000 STEPS
EM> PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
EM> STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
EM> NUMBER OF DISTINCT RESTART FILES: 1
EM> TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
EM> FICTITIOUS ELECTRON MASS: 400.0000
EM> TIME STEP FOR ELECTRONS: 5.0000
EM> TIME STEP FOR IONS: 5.0000
EM> CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
EM> WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
EM> THRESHOLD FOR THE WF-HESSIAN IS 0.5000
EM> MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
EM> STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
EM> FULL ELECTRONIC GRADIENT IS USED
EM> SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
EM> NUMBER OF SPLINE POINTS: 5000
EM>
EM> EXCHANGE CORRELATION FUNCTIONALS
EM> LDA EXCHANGE: NONE
EM> LDA XC THROUGH PADE APPROXIMATION
EM> S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
EM>
EM> *** DETSP| THE NEW SIZE OF THE PROGRAM IS 2012/ 23160 kBYTES ***
EM> RECPNEW| &ATOM SECTION NOT FOUND
EM>
EM>
EM> PROGRAM STOPS IN SUBROUTINE RECPNEW|
EM>
EM> Pseudopotential file for Te follows (in Giannozzi's format):
EM>
EM> slapz
EM> 'Te' 6.0 2 0 0 .T. 1 .F.! MT cc1.00 5S2.00 Rc=1.73 5P3.00 Rc=1.91 5D1.00 Rc=4.48
EM> 52.00 -8.0000 0.050000 321 3
EM> Pseudopot. l=0
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
EM> 0.10548777E+01 0.10548777E+01 0.10548777E+01 0.10548777E+01
EM> 0.10548777E+01 0.10548777E+01 0.10548777E+01 0.10548777E+01
EM> 0.10548777E+01 0.10548777E+01 0.10548777E+01 0.10548777E+01
EM> 0.10548777E+01 0.10548777E+01 0.10548777E+01 0.10548777E+01
EM> 0.10548777E+01 0.10548777E+01 0.10548777E+01 0.10548777E+01
EM> 0.10548777E+01 0.10548777E+01 0.10548777E+01 0.10548777E+01
EM> 0.10548777E+01 0.10548777E+01 0.10548777E+01 0.10548777E+01
EM> 0.10548777E+01 0.10548777E+01 0.10548777E+01 0.10548777E+01
EM> 0.10548777E+01 0.10548777E+01 0.10548777E+01 0.10548777E+01
EM> 0.10548776E+01 0.10548776E+01 0.10548776E+01 0.10548776E+01
EM> 0.10548776E+01 0.10548776E+01 0.10548776E+01 0.10548775E+01
EM> 0.10548775E+01 0.10548775E+01 0.10548775E+01 0.10548774E+01
EM> 0.10548774E+01 0.10548774E+01 0.10548773E+01 0.10548773E+01
EM> 0.10548772E+01 0.10548772E+01 0.10548771E+01 0.10548770E+01
EM> 0.10548770E+01 0.10548769E+01 0.10548768E+01 0.10548767E+01
EM> 0.10548766E+01 0.10548765E+01 0.10548763E+01 0.10548762E+01
EM> 0.10548760E+01 0.10548758E+01 0.10548756E+01 0.10548754E+01
EM> 0.10548752E+01 0.10548749E+01 0.10548746E+01 0.10548743E+01
EM> 0.10548739E+01 0.10548735E+01 0.10548730E+01 0.10548726E+01
EM> 0.10548720E+01 0.10548714E+01 0.10548707E+01 0.10548700E+01
EM> 0.10548692E+01 0.10548683E+01 0.10548673E+01 0.10548662E+01
EM> 0.10548650E+01 0.10548636E+01 0.10548621E+01 0.10548605E+01
EM> 0.10548586E+01 0.10548566E+01 0.10548544E+01 0.10548519E+01
EM> 0.10548492E+01 0.10548462E+01 0.10548428E+01 0.10548391E+01
EM> 0.10548350E+01 0.10548305E+01 0.10548255E+01 0.10548199E+01
EM> 0.10548137E+01 0.10548069E+01 0.10547993E+01 0.10547909E+01
EM> 0.10547816E+01 0.10547713E+01 0.10547599E+01 0.10547472E+01
EM> 0.10547330E+01 0.10547173E+01 0.10546999E+01 0.10546805E+01
EM> 0.10546589E+01 0.10546348E+01 0.10546079E+01 0.10545780E+01
EM> 0.10545446E+01 0.10545072E+01 0.10544653E+01 0.10544184E+01
EM> 0.10543659E+01 0.10543068E+01 0.10542404E+01 0.10541655E+01
EM> 0.10540811E+01 0.10539857E+01 0.10538777E+01 0.10537552E+01
EM> 0.10536160E+01 0.10534574E+01 0.10532765E+01 0.10530695E+01
EM> 0.10528323E+01 0.10525597E+01 0.10522458E+01 0.10518833E+01
EM> 0.10514638E+01 0.10509771E+01 0.10504111E+01 0.10497511E+01
EM> 0.10489798E+01 0.10480761E+01 0.10470150E+01 0.10457662E+01
EM> 0.10442931E+01 0.10425519E+01 0.10404895E+01 0.10380421E+01
EM> 0.10351323E+01 0.10316668E+01 0.10275330E+01 0.10225945E+01
EM> 0.10166866E+01 0.10096102E+01 0.10011247E+01 0.99093955E+00
EM> 0.97870364E+00 0.96399352E+00 0.94629867E+00 0.92500430E+00
EM> 0.89937118E+00 0.86851202E+00 0.83136407E+00 0.78665784E+00
EM> 0.73288178E+00 0.66824322E+00 0.59062631E+00 0.49754862E+00
EM> 0.38611894E+00 0.25300077E+00 0.94388162E-01 -0.93996209E-01
EM> -0.31686651E+00 -0.57928330E+00 -0.88648114E+00 -0.12435810E+01
EM> -0.16551474E+01 -0.21245456E+01 -0.26530570E+01 -0.32387219E+01
EM> -0.38749193E+01 -0.45487587E+01 -0.52394782E+01 -0.59172218E+01
EM> -0.65428071E+01 -0.70692281E+01 -0.74467400E+01 -0.76311972E+01
EM> -0.75983506E+01 -0.73636411E+01 -0.70082390E+01 -0.66451958E+01
EM> -0.63062153E+01 -0.59884360E+01 -0.56894832E+01 -0.54074392E+01
EM> -0.51407502E+01 -0.48881450E+01 -0.46485706E+01 -0.44211399E+01
EM> -0.42050913E+01 -0.39997585E+01 -0.38045475E+01 -0.36189202E+01
EM> -0.34423820E+01 -0.32744735E+01 -0.31147648E+01 -0.29628506E+01
EM> -0.28183482E+01 -0.26808946E+01 -0.25501454E+01 -0.24257731E+01
EM> -0.23074667E+01 -0.21949302E+01 -0.20878821E+01 -0.19860549E+01
EM> -0.18891939E+01 -0.17970568E+01 -0.17094133E+01 -0.16260443E+01
EM> -0.15467411E+01 -0.14713057E+01 -0.13995493E+01 -0.13312925E+01
EM> -0.12663646E+01 -0.12046032E+01 -0.11458540E+01 -0.10899701E+01
EM> -0.10368116E+01 -0.98624571E+00 -0.93814594E+00 -0.89239202E+00
EM> -0.84886955E+00 -0.80746969E+00 -0.76808892E+00 -0.73062878E+00
EM> -0.69499560E+00 -0.66110026E+00 -0.62885802E+00 -0.59818825E+00
EM> -0.56901427E+00 -0.54126311E+00 -0.51486540E+00 -0.48975512E+00
EM> -0.46586948E+00 -0.44314876E+00 -0.42153614E+00 -0.40097758E+00
EM> -0.38142167E+00 -0.36281952E+00 -0.34512460E+00 -0.32829267E+00
EM> -0.31228165E+00 -0.29705150E+00 -0.28256412E+00 -0.26878331E+00
EM> -0.25567459E+00 -0.24320519E+00 -0.23134394E+00 -0.22006116E+00
EM> -0.20932865E+00
EM> Pseudopot. l=1
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
EM> -0.46072993E+01 -0.46072993E+01 -0.46072993E+01 -0.46072993E+01
EM> -0.46072993E+01 -0.46072993E+01 -0.46072993E+01 -0.46072993E+01
EM> -0.46072993E+01 -0.46072994E+01 -0.46072994E+01 -0.46072994E+01
EM> -0.46072994E+01 -0.46072994E+01 -0.46072995E+01 -0.46072995E+01
EM> -0.46072995E+01 -0.46072996E+01 -0.46072996E+01 -0.46072997E+01
EM> -0.46072997E+01 -0.46072998E+01 -0.46072998E+01 -0.46072999E+01
EM> -0.46073000E+01 -0.46073000E+01 -0.46073001E+01 -0.46073002E+01
EM> -0.46073003E+01 -0.46073005E+01 -0.46073006E+01 -0.46073007E+01
EM> -0.46073009E+01 -0.46073011E+01 -0.46073013E+01 -0.46073015E+01
EM> -0.46073018E+01 -0.46073020E+01 -0.46073023E+01 -0.46073027E+01
EM> -0.46073030E+01 -0.46073034E+01 -0.46073039E+01 -0.46073044E+01
EM> -0.46073049E+01 -0.46073055E+01 -0.46073062E+01 -0.46073069E+01
EM> -0.46073077E+01 -0.46073086E+01 -0.46073096E+01 -0.46073107E+01
EM> -0.46073119E+01 -0.46073133E+01 -0.46073148E+01 -0.46073164E+01
EM> -0.46073182E+01 -0.46073202E+01 -0.46073224E+01 -0.46073249E+01
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EM> -0.46073932E+01 -0.46074030E+01 -0.46074139E+01 -0.46074259E+01
EM> -0.46074392E+01 -0.46074539E+01 -0.46074700E+01 -0.46074879E+01
EM> -0.46075076E+01 -0.46075294E+01 -0.46075534E+01 -0.46075799E+01
EM> -0.46076092E+01 -0.46076414E+01 -0.46076770E+01 -0.46077162E+01
EM> -0.46077594E+01 -0.46078071E+01 -0.46078595E+01 -0.46079173E+01
EM> -0.46079809E+01 -0.46080509E+01 -0.46081279E+01 -0.46082125E+01
EM> -0.46083054E+01 -0.46084075E+01 -0.46085194E+01 -0.46086422E+01
EM> -0.46087765E+01 -0.46089236E+01 -0.46090843E+01 -0.46092596E+01
EM> -0.46094508E+01 -0.46096588E+01 -0.46098847E+01 -0.46101296E+01
EM> -0.46103944E+01 -0.46106801E+01 -0.46109873E+01 -0.46113165E+01
EM> -0.46116681E+01 -0.46120416E+01 -0.46124366E+01 -0.46128516E+01
EM> -0.46132844E+01 -0.46137320E+01 -0.46141899E+01 -0.46146524E+01
EM> -0.46151118E+01 -0.46155587E+01 -0.46159811E+01 -0.46163645E+01
EM> -0.46166916E+01 -0.46169418E+01 -0.46170918E+01 -0.46171149E+01
EM> -0.46169826E+01 -0.46166646E+01 -0.46161314E+01 -0.46153568E+01
EM> -0.46143226E+01 -0.46130245E+01 -0.46114818E+01 -0.46097496E+01
EM> -0.46079362E+01 -0.46062266E+01 -0.46049125E+01 -0.46044322E+01
EM> -0.46054204E+01 -0.46087694E+01 -0.46157032E+01 -0.46278622E+01
EM> -0.46473948E+01 -0.46770471E+01 -0.47202341E+01 -0.47810627E+01
EM> -0.48642600E+01 -0.49749344E+01 -0.51180649E+01 -0.52975817E+01
EM> -0.55148762E+01 -0.57664705E+01 -0.60415744E+01 -0.63183774E+01
EM> -0.65619216E+01 -0.67249977E+01 -0.67568042E+01 -0.66052941E+01
EM> -0.63062153E+01 -0.59884360E+01 -0.56894832E+01 -0.54074392E+01
EM> -0.51407502E+01 -0.48881450E+01 -0.46485706E+01 -0.44211399E+01
EM> -0.42050913E+01 -0.39997585E+01 -0.38045475E+01 -0.36189202E+01
EM> -0.34423820E+01 -0.32744735E+01 -0.31147648E+01 -0.29628506E+01
EM> -0.28183482E+01 -0.26808946E+01 -0.25501454E+01 -0.24257731E+01
EM> -0.23074667E+01 -0.21949302E+01 -0.20878821E+01 -0.19860549E+01
EM> -0.18891939E+01 -0.17970568E+01 -0.17094133E+01 -0.16260443E+01
EM> -0.15467411E+01 -0.14713057E+01 -0.13995493E+01 -0.13312925E+01
EM> -0.12663646E+01 -0.12046032E+01 -0.11458540E+01 -0.10899701E+01
EM> -0.10368116E+01 -0.98624571E+00 -0.93814594E+00 -0.89239202E+00
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EM> -0.69499560E+00 -0.66110026E+00 -0.62885802E+00 -0.59818825E+00
EM> -0.56901427E+00 -0.54126311E+00 -0.51486540E+00 -0.48975512E+00
EM> -0.46586948E+00 -0.44314876E+00 -0.42153614E+00 -0.40097758E+00
EM> -0.38142167E+00 -0.36281952E+00 -0.34512460E+00 -0.32829267E+00
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EM> -0.25567459E+00 -0.24320519E+00 -0.23134394E+00 -0.22006116E+00
EM> -0.20932865E+00
EM> Pseudopot. l=2
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EM> -0.59203409E+01 -0.59203409E+01 -0.59203409E+01 -0.59203409E+01
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EM> -0.59203409E+01 -0.59203409E+01 -0.59203409E+01 -0.59203409E+01
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EM> -0.59203409E+01 -0.59203409E+01 -0.59203409E+01 -0.59203409E+01
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EM> -0.59203409E+01 -0.59203409E+01 -0.59203409E+01 -0.59203409E+01
EM> -0.59203409E+01 -0.59203409E+01 -0.59203409E+01 -0.59203409E+01
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EM> -0.59204833E+01 -0.59204983E+01 -0.59205148E+01 -0.59205331E+01
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EM> -0.55502815E+01 -0.54361441E+01 -0.53029718E+01 -0.51524183E+01
EM> -0.49863739E+01 -0.48070392E+01 -0.46169877E+01 -0.44191967E+01
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EM> -0.34378340E+01 -0.32662901E+01 -0.31070094E+01 -0.29584583E+01
EM> -0.28173836E+01 -0.26808944E+01 -0.25501453E+01 -0.24257731E+01
EM> -0.23074667E+01 -0.21949302E+01 -0.20878822E+01 -0.19860549E+01
EM> -0.18891939E+01 -0.17970568E+01 -0.17094133E+01 -0.16260443E+01
EM> -0.15467411E+01 -0.14713057E+01 -0.13995492E+01 -0.13312924E+01
EM> -0.12663645E+01 -0.12046032E+01 -0.11458540E+01 -0.10899701E+01
EM> -0.10368116E+01 -0.98624572E+00 -0.93814598E+00 -0.89239209E+00
EM> -0.84886964E+00 -0.80746982E+00 -0.76808907E+00 -0.73062895E+00
EM> -0.69499578E+00 -0.66110044E+00 -0.62885820E+00 -0.59818841E+00
EM> -0.56901441E+00 -0.54126323E+00 -0.51486549E+00 -0.48975518E+00
EM> -0.46586952E+00 -0.44314878E+00 -0.42153614E+00 -0.40097757E+00
EM> -0.38142165E+00 -0.36281949E+00 -0.34512457E+00 -0.32829268E+00
EM> -0.31228166E+00 -0.29705150E+00 -0.28256413E+00 -0.26878331E+00
EM> -0.25567460E+00 -0.24320520E+00 -0.23134394E+00 -0.22006116E+00
EM> -0.20932865E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00
EM> 0.42703160E+00 0.42703160E+00 0.42703159E+00 0.42703159E+00
EM> 0.42703159E+00 0.42703159E+00 0.42703159E+00 0.42703159E+00
EM> 0.42703159E+00 0.42703159E+00 0.42703159E+00 0.42703159E+00
EM> 0.42703158E+00 0.42703158E+00 0.42703158E+00 0.42703158E+00
EM> 0.42703158E+00 0.42703157E+00 0.42703157E+00 0.42703157E+00
EM> 0.42703157E+00 0.42703156E+00 0.42703156E+00 0.42703155E+00
EM> 0.42703155E+00 0.42703154E+00 0.42703154E+00 0.42703153E+00
EM> 0.42703152E+00 0.42703151E+00 0.42703151E+00 0.42703150E+00
EM> 0.42703148E+00 0.42703147E+00 0.42703146E+00 0.42703144E+00
EM> 0.42703143E+00 0.42703141E+00 0.42703139E+00 0.42703137E+00
EM> 0.42703134E+00 0.42703131E+00 0.42703128E+00 0.42703125E+00
EM> 0.42703121E+00 0.42703117E+00 0.42703113E+00 0.42703108E+00
EM> 0.42703102E+00 0.42703096E+00 0.42703090E+00 0.42703082E+00
EM> 0.42703074E+00 0.42703065E+00 0.42703055E+00 0.42703044E+00
EM> 0.42703032E+00 0.42703018E+00 0.42703004E+00 0.42702987E+00
EM> 0.42702969E+00 0.42702949E+00 0.42702927E+00 0.42702902E+00
EM> 0.42702875E+00 0.42702845E+00 0.42702812E+00 0.42702775E+00
EM> 0.42702735E+00 0.42702690E+00 0.42702640E+00 0.42702586E+00
EM> 0.42702525E+00 0.42702459E+00 0.42702385E+00 0.42702303E+00
EM> 0.42702213E+00 0.42702113E+00 0.42702003E+00 0.42701882E+00
EM> 0.42701747E+00 0.42701599E+00 0.42701435E+00 0.42701253E+00
EM> 0.42701052E+00 0.42700831E+00 0.42700586E+00 0.42700315E+00
EM> 0.42700016E+00 0.42699685E+00 0.42699320E+00 0.42698916E+00
EM> 0.42698470E+00 0.42697976E+00 0.42697431E+00 0.42696829E+00
EM> 0.42696163E+00 0.42695427E+00 0.42694614E+00 0.42693715E+00
EM> 0.42692722E+00 0.42691624E+00 0.42690411E+00 0.42689070E+00
EM> 0.42687589E+00 0.42685951E+00 0.42684141E+00 0.42682141E+00
EM> 0.42679931E+00 0.42677489E+00 0.42674789E+00 0.42671806E+00
EM> 0.42668510E+00 0.42664866E+00 0.42660840E+00 0.42656391E+00
EM> 0.42651474E+00 0.42646040E+00 0.42640035E+00 0.42633400E+00
EM> 0.42626067E+00 0.42617964E+00 0.42609010E+00 0.42599115E+00
EM> 0.42588181E+00 0.42576100E+00 0.42562750E+00 0.42547999E+00
EM> 0.42531700E+00 0.42513692E+00 0.42493795E+00 0.42471811E+00
EM> 0.42447524E+00 0.42420692E+00 0.42391050E+00 0.42358305E+00
EM> 0.42322133E+00 0.42282179E+00 0.42238049E+00 0.42189310E+00
EM> 0.42135485E+00 0.42076046E+00 0.42010414E+00 0.41937951E+00
EM> 0.41857954E+00 0.41769650E+00 0.41672188E+00 0.41564634E+00
EM> 0.41445961E+00 0.41315043E+00 0.41170642E+00 0.41011405E+00
EM> 0.40835846E+00 0.40642344E+00 0.40429126E+00 0.40194255E+00
EM> 0.39935624E+00 0.39650939E+00 0.39337709E+00 0.38993236E+00
EM> 0.38614603E+00 0.38198664E+00 0.37742039E+00 0.37241108E+00
EM> 0.36692010E+00 0.36090644E+00 0.35432683E+00 0.34713586E+00
EM> 0.33928627E+00 0.33072933E+00 0.32141536E+00 0.31129443E+00
EM> 0.30031728E+00 0.28843645E+00 0.27560779E+00 0.26179219E+00
EM> 0.24695779E+00 0.23108260E+00 0.21415753E+00 0.19619008E+00
EM> 0.17720837E+00 0.15726585E+00 0.13644638E+00 0.11486979E+00
EM> 0.92697499E-01 0.70138242E-01 0.47465389E-01 0.31607577E-01
EM> 0.20701954E-01 0.13328891E-01 0.84302744E-02 0.52336790E-02
EM> 0.31863832E-02 0.19005639E-02 0.11094122E-02 0.63303822E-03
EM> 0.35266693E-03 0.19157595E-03 0.10133868E-03 0.52126316E-04
EM> 0.26034403E-04 0.12606048E-04 0.59081504E-05 0.26756716E-05
EM> 0.11688389E-05 0.49159967E-06 0.19868198E-06 0.77003138E-07
EM> 0.28558198E-07 0.10112277E-07 0.34106571E-08 0.10930059E-08
EM> 0.33195047E-09 0.95280697E-10 0.25773416E-10 0.65503593E-11
EM> 0.15592184E-11 0.34645494E-12 0.71607094E-13 0.13715782E-13
EM> 0.24251606E-14 0.39417937E-15 0.58641641E-16 0.79382728E-17
EM> 0.97040451E-18 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00
EM> Wavefunction 5S
EM> 0 2.00
EM> 0.11078673E-05 0.11646689E-05 0.12243827E-05 0.12871582E-05
EM> 0.13531522E-05 0.14225298E-05 0.14954644E-05 0.15721385E-05
EM> 0.16527438E-05 0.17374818E-05 0.18265644E-05 0.19202143E-05
EM> 0.20186658E-05 0.21221651E-05 0.22309708E-05 0.23453551E-05
EM> 0.24656040E-05 0.25920182E-05 0.27249139E-05 0.28646232E-05
EM> 0.30114956E-05 0.31658982E-05 0.33282173E-05 0.34988587E-05
EM> 0.36782490E-05 0.38668368E-05 0.40650938E-05 0.42735156E-05
EM> 0.44926235E-05 0.47229652E-05 0.49651168E-05 0.52196838E-05
EM> 0.54873027E-05 0.57686427E-05 0.60644073E-05 0.63753362E-05
EM> 0.67022066E-05 0.70458361E-05 0.74070839E-05 0.77868532E-05
EM> 0.81860937E-05 0.86058037E-05 0.90470327E-05 0.95108840E-05
EM> 0.99985174E-05 0.10511152E-04 0.11050071E-04 0.11616620E-04
EM> 0.12212217E-04 0.12838351E-04 0.13496587E-04 0.14188572E-04
EM> 0.14916035E-04 0.15680797E-04 0.16484768E-04 0.17329961E-04
EM> 0.18218487E-04 0.19152568E-04 0.20134542E-04 0.21166862E-04
EM> 0.22252110E-04 0.23393000E-04 0.24592385E-04 0.25853264E-04
EM> 0.27178789E-04 0.28572275E-04 0.30037207E-04 0.31577248E-04
EM> 0.33196248E-04 0.34898256E-04 0.36687528E-04 0.38568538E-04
EM> 0.40545990E-04 0.42624827E-04 0.44810249E-04 0.47107720E-04
EM> 0.49522985E-04 0.52062083E-04 0.54731364E-04 0.57537501E-04
EM> 0.60487513E-04 0.63588775E-04 0.66849042E-04 0.70276467E-04
EM> 0.73879620E-04 0.77667510E-04 0.81649611E-04 0.85835878E-04
EM> 0.90236780E-04 0.94863321E-04 0.99727071E-04 0.10484019E-03
EM> 0.11021547E-03 0.11586634E-03 0.12180694E-03 0.12805212E-03
EM> 0.13461750E-03 0.14151950E-03 0.14877537E-03 0.15640326E-03
EM> 0.16442224E-03 0.17285237E-03 0.18171472E-03 0.19103145E-03
EM> 0.20082587E-03 0.21112247E-03 0.22194698E-03 0.23332649E-03
EM> 0.24528944E-03 0.25786576E-03 0.27108688E-03 0.28498588E-03
EM> 0.29959751E-03 0.31495831E-03 0.33110668E-03 0.34808303E-03
EM> 0.36592979E-03 0.38469160E-03 0.40441538E-03 0.42515045E-03
EM> 0.44694868E-03 0.46986457E-03 0.49395544E-03 0.51928154E-03
EM> 0.54590621E-03 0.57389605E-03 0.60332106E-03 0.63425483E-03
EM> 0.66677476E-03 0.70096217E-03 0.73690259E-03 0.77468594E-03
EM> 0.81440672E-03 0.85616433E-03 0.90006322E-03 0.94621326E-03
EM> 0.99472991E-03 0.10457346E-02 0.10993549E-02 0.11557252E-02
EM> 0.12149864E-02 0.12772870E-02 0.13427829E-02 0.14116382E-02
EM> 0.14840253E-02 0.15601254E-02 0.16401294E-02 0.17242376E-02
EM> 0.18126609E-02 0.19056209E-02 0.20033508E-02 0.21060957E-02
EM> 0.22141135E-02 0.23276752E-02 0.24470662E-02 0.25725863E-02
EM> 0.27045511E-02 0.28432925E-02 0.29891596E-02 0.31425198E-02
EM> 0.33037596E-02 0.34732856E-02 0.36515258E-02 0.38389306E-02
EM> 0.40359743E-02 0.42431557E-02 0.44610005E-02 0.46900619E-02
EM> 0.49309228E-02 0.51841970E-02 0.54505314E-02 0.57306076E-02
EM> 0.60251443E-02 0.63348992E-02 0.66606714E-02 0.70033042E-02
EM> 0.73636876E-02 0.77427615E-02 0.81415187E-02 0.85610085E-02
EM> 0.90023407E-02 0.94666892E-02 0.99552973E-02 0.10469482E-01
EM> 0.11010640E-01 0.11580253E-01 0.12179896E-01 0.12811241E-01
EM> 0.13476071E-01 0.14176283E-01 0.14913901E-01 0.15691089E-01
EM> 0.16510160E-01 0.17373593E-01 0.18284048E-01 0.19244386E-01
EM> 0.20257687E-01 0.21327274E-01 0.22456741E-01 0.23649984E-01
EM> 0.24911234E-01 0.26245097E-01 0.27656603E-01 0.29151253E-01
EM> 0.30735086E-01 0.32414746E-01 0.34197563E-01 0.36091651E-01
EM> 0.38106012E-01 0.40250667E-01 0.42536806E-01 0.44976957E-01
EM> 0.47585194E-01 0.50377368E-01 0.53371391E-01 0.56587559E-01
EM> 0.60048939E-01 0.63781814E-01 0.67816218E-01 0.72186559E-01
EM> 0.76932350E-01 0.82099071E-01 0.87739177E-01 0.93913279E-01
EM> 0.10069151E+00 0.10815510E+00 0.11639822E+00 0.12552995E+00
EM> 0.13567662E+00 0.14698414E+00 0.15962054E+00 0.17377820E+00
EM> 0.18967577E+00 0.20755883E+00 0.22769889E+00 0.25038909E+00
EM> 0.27593509E+00 0.30463861E+00 0.33677074E+00 0.37253142E+00
EM> 0.41199204E+00 0.45501937E+00 0.50118333E+00 0.54965814E+00
EM> 0.59913844E+00 0.64780563E+00 0.69339195E+00 0.73338728E+00
EM> 0.76540331E+00 0.78763464E+00 0.79923761E+00 0.80031050E+00
EM> 0.79142197E+00 0.77336175E+00 0.74709525E+00 0.71372456E+00
EM> 0.67444700E+00 0.63051257E+00 0.58318228E+00 0.53368933E+00
EM> 0.48320342E+00 0.43280173E+00 0.38344505E+00 0.33596053E+00
EM> 0.29103082E+00 0.24918921E+00 0.21082052E+00 0.17616690E+00
EM> 0.14533798E+00 0.11832451E+00 0.95014762E-01 0.75212752E-01
EM> 0.58657410E-01 0.45041885E-01 0.34032067E-01 0.25283589E-01
EM> 0.18456651E-01 0.13228185E-01 0.93010933E-02 0.64104745E-02
EM> 0.43269978E-02 0.28577345E-02 0.18449012E-02 0.11630405E-02
EM> 0.71518231E-03 0.42849092E-03 0.24982907E-03 0.14156724E-03
EM> 0.77859027E-04 0.41500457E-04 0.21405576E-04 0.10666441E-04
EM> 0.51260171E-05 0.23711502E-05 0.10535947E-05 0.44884259E-06
EM> 0.18294297E-06 0.71173128E-07 0.26364073E-07 0.92741189E-08
EM> 0.30893375E-08 0.97186014E-09 0.28726160E-09 0.79033310E-10
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00
EM> Wavefunction 5P
EM> 1 4.00
EM> 0.10223330E-10 0.11298527E-10 0.12486803E-10 0.13800052E-10
EM> 0.15251416E-10 0.16855421E-10 0.18628121E-10 0.20587258E-10
EM> 0.22752439E-10 0.25145333E-10 0.27789891E-10 0.30712580E-10
EM> 0.33942650E-10 0.37512429E-10 0.41457646E-10 0.45817785E-10
EM> 0.50636483E-10 0.55961969E-10 0.61847540E-10 0.68352103E-10
EM> 0.75540756E-10 0.83485447E-10 0.92265688E-10 0.10196936E-09
EM> 0.11269357E-09 0.12454565E-09 0.13764423E-09 0.15212040E-09
EM> 0.16811904E-09 0.18580028E-09 0.20534107E-09 0.22693697E-09
EM> 0.25080414E-09 0.27718145E-09 0.30633287E-09 0.33855018E-09
EM> 0.37415582E-09 0.41350613E-09 0.45699494E-09 0.50505752E-09
EM> 0.55817489E-09 0.61687865E-09 0.68175634E-09 0.75345729E-09
EM> 0.83269908E-09 0.92027481E-09 0.10170610E-08 0.11240262E-08
EM> 0.12422411E-08 0.13728887E-08 0.15172766E-08 0.16768500E-08
EM> 0.18532059E-08 0.20481092E-08 0.22635108E-08 0.25015663E-08
EM> 0.27646583E-08 0.30554200E-08 0.33767613E-08 0.37318984E-08
EM> 0.41243855E-08 0.45581510E-08 0.50375359E-08 0.55673382E-08
EM> 0.61528602E-08 0.67999622E-08 0.75151204E-08 0.83054926E-08
EM> 0.91789888E-08 0.10144352E-07 0.11211242E-07 0.12390339E-07
EM> 0.13693442E-07 0.15133594E-07 0.16725208E-07 0.18484214E-07
EM> 0.20428215E-07 0.22576669E-07 0.24951079E-07 0.27575206E-07
EM> 0.30475316E-07 0.33680433E-07 0.37222635E-07 0.41137374E-07
EM> 0.45463829E-07 0.50245302E-07 0.55529646E-07 0.61369750E-07
EM> 0.67824063E-07 0.74957182E-07 0.82840498E-07 0.91552909E-07
EM> 0.10118161E-06 0.11182298E-06 0.12358350E-06 0.13658089E-06
EM> 0.15094523E-06 0.16682028E-06 0.18436492E-06 0.20375474E-06
EM> 0.22518382E-06 0.24886661E-06 0.27504013E-06 0.30396636E-06
EM> 0.33593478E-06 0.37126534E-06 0.41031166E-06 0.45346451E-06
EM> 0.50115579E-06 0.55386280E-06 0.61211306E-06 0.67648955E-06
EM> 0.74763657E-06 0.82626619E-06 0.91316536E-06 0.10092038E-05
EM> 0.11153427E-05 0.12326443E-05 0.13622826E-05 0.15055551E-05
EM> 0.16638957E-05 0.18388891E-05 0.20322867E-05 0.22460241E-05
EM> 0.24822405E-05 0.27433000E-05 0.30318153E-05 0.33506740E-05
EM> 0.37030674E-05 0.40925222E-05 0.45229364E-05 0.49986176E-05
EM> 0.55243266E-05 0.61053248E-05 0.67474271E-05 0.74570598E-05
EM> 0.82413252E-05 0.91080723E-05 0.10065976E-04 0.11124623E-04
EM> 0.12294609E-04 0.13587643E-04 0.15016666E-04 0.16595981E-04
EM> 0.18341393E-04 0.20270371E-04 0.22402221E-04 0.24758279E-04
EM> 0.27362124E-04 0.30239817E-04 0.33420159E-04 0.36934978E-04
EM> 0.40819452E-04 0.45112456E-04 0.49856957E-04 0.55100437E-04
EM> 0.60895375E-04 0.67299765E-04 0.74377704E-04 0.82200027E-04
EM> 0.90845021E-04 0.10039920E-03 0.11095819E-03 0.12262766E-03
EM> 0.13552439E-03 0.14977746E-03 0.16552950E-03 0.18293815E-03
EM> 0.20217763E-03 0.22344048E-03 0.24693949E-03 0.27290981E-03
EM> 0.30161134E-03 0.33333129E-03 0.36838709E-03 0.40712952E-03
EM> 0.44994626E-03 0.49726577E-03 0.54956152E-03 0.60735678E-03
EM> 0.67122985E-03 0.74181980E-03 0.81983289E-03 0.90604963E-03
EM> 0.10013326E-02 0.11066349E-02 0.12230101E-02 0.13516222E-02
EM> 0.14937577E-02 0.16508382E-02 0.18244347E-02 0.20162833E-02
EM> 0.22283024E-02 0.24626118E-02 0.27215543E-02 0.30077184E-02
EM> 0.33239644E-02 0.36734529E-02 0.40596761E-02 0.44864930E-02
EM> 0.49581669E-02 0.54794085E-02 0.60554225E-02 0.66919588E-02
EM> 0.73953700E-02 0.81726738E-02 0.90316228E-02 0.99807806E-02
EM> 0.11029607E-01 0.12188549E-01 0.13469147E-01 0.14884145E-01
EM> 0.16447616E-01 0.18175102E-01 0.20083762E-01 0.22192540E-01
EM> 0.24522353E-01 0.27096287E-01 0.29939827E-01 0.33081100E-01
EM> 0.36551146E-01 0.40384218E-01 0.44618116E-01 0.49294544E-01
EM> 0.54459519E-01 0.60163817E-01 0.66463459E-01 0.73420263E-01
EM> 0.81102444E-01 0.89585273E-01 0.98951809E-01 0.10929367E+00
EM> 0.12071188E+00 0.13331766E+00 0.14723322E+00 0.16259231E+00
EM> 0.17954040E+00 0.19823398E+00 0.21883854E+00 0.24152418E+00
EM> 0.26645743E+00 0.29378731E+00 0.32362282E+00 0.35599876E+00
EM> 0.39082652E+00 0.42782843E+00 0.46645899E+00 0.50582648E+00
EM> 0.54464485E+00 0.58126648E+00 0.61385765E+00 0.64075023E+00
EM> 0.66088123E+00 0.67395898E+00 0.68007643E+00 0.67946645E+00
EM> 0.67247760E+00 0.65955941E+00 0.64124576E+00 0.61813713E+00
EM> 0.59088250E+00 0.56016173E+00 0.52666885E+00 0.49109676E+00
EM> 0.45412351E+00 0.41639988E+00 0.37853887E+00 0.34110636E+00
EM> 0.30461315E+00 0.26950833E+00 0.23617408E+00 0.20492185E+00
EM> 0.17599036E+00 0.14954524E+00 0.12568080E+00 0.10442368E+00
EM> 0.85738502E-01 0.69535233E-01 0.55677968E-01 0.43994684E-01
EM> 0.34287451E-01 0.26342567E-01 0.19940100E-01 0.14862389E-01
EM> 0.10901174E-01 0.78631497E-02 0.55738557E-02 0.38799688E-02
EM> 0.26501455E-02 0.17746466E-02 0.11640203E-02 0.74711820E-03
EM> 0.46876065E-03 0.28713419E-03 0.17150492E-03 0.99791986E-04
EM> 0.56494936E-04 0.31073671E-04 0.16580039E-04 0.85682767E-05
EM> 0.42813766E-05 0.20648193E-05 0.95934193E-06 0.42854371E-06
EM> 0.18367057E-06 0.75358583E-07 0.29531124E-07 0.11017495E-07
EM> 0.38965945E-08 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00
EM> Wavefunction 5D
EM> 2 1.00
EM> 0.11976212E-16 0.13914373E-16 0.16166195E-16 0.18782439E-16
EM> 0.21822080E-16 0.25353640E-16 0.29456727E-16 0.34223835E-16
EM> 0.39762423E-16 0.46197344E-16 0.53673657E-16 0.62359892E-16
EM> 0.72451858E-16 0.84177050E-16 0.97799779E-16 0.11362713E-15
EM> 0.13201589E-15 0.15338059E-15 0.17820282E-15 0.20704213E-15
EM> 0.24054864E-15 0.27947765E-15 0.32470670E-15 0.37725536E-15
EM> 0.43830820E-15 0.50924148E-15 0.59165419E-15 0.68740409E-15
EM> 0.79864961E-15 0.92789847E-15 0.10780642E-14 0.12525319E-14
EM> 0.14552345E-14 0.16907412E-14 0.19643611E-14 0.22822620E-14
EM> 0.26516101E-14 0.30807314E-14 0.35792992E-14 0.41585524E-14
EM> 0.48315486E-14 0.56134586E-14 0.65219084E-14 0.75773765E-14
EM> 0.88036555E-14 0.10228388E-13 0.11883692E-13 0.13806880E-13
EM> 0.16041306E-13 0.18637339E-13 0.21653499E-13 0.25157776E-13
EM> 0.29229166E-13 0.33959446E-13 0.39455247E-13 0.45840457E-13
EM> 0.53259012E-13 0.61878144E-13 0.71892147E-13 0.83526758E-13
EM> 0.97044248E-13 0.11274933E-12 0.13099603E-12 0.15219568E-12
EM> 0.17682615E-12 0.20544267E-12 0.23869033E-12 0.27731860E-12
EM> 0.32219825E-12 0.37434096E-12 0.43492214E-12 0.50530744E-12
EM> 0.58708348E-12 0.68209369E-12 0.79247981E-12 0.92073018E-12
EM> 0.10697358E-11 0.12428557E-11 0.14439924E-11 0.16776798E-11
EM> 0.19491858E-11 0.22646308E-11 0.26311256E-11 0.30569318E-11
EM> 0.35516480E-11 0.41264263E-11 0.47942233E-11 0.55700928E-11
EM> 0.64715246E-11 0.75188388E-11 0.87356443E-11 0.10149371E-10
EM> 0.11791886E-10 0.13700217E-10 0.15917381E-10 0.18493359E-10
EM> 0.21486217E-10 0.24963422E-10 0.29003359E-10 0.33697095E-10
EM> 0.39150438E-10 0.45486319E-10 0.52847562E-10 0.61400106E-10
EM> 0.71336744E-10 0.82881470E-10 0.96294528E-10 0.11187828E-09
EM> 0.12998401E-09 0.15101987E-09 0.17546005E-09 0.20385548E-09
EM> 0.23684627E-09 0.27517609E-09 0.31970899E-09 0.37144882E-09
EM> 0.43156193E-09 0.50140339E-09 0.58254758E-09 0.67682367E-09
EM> 0.78635683E-09 0.91361619E-09 0.10614704E-08 0.12332525E-08
EM> 0.14328348E-08 0.16647162E-08 0.19341240E-08 0.22471310E-08
EM> 0.26107931E-08 0.30333081E-08 0.35242002E-08 0.40945352E-08
EM> 0.47571696E-08 0.55270404E-08 0.64215022E-08 0.74607176E-08
EM> 0.86681128E-08 0.10070905E-07 0.11700714E-07 0.13594281E-07
EM> 0.15794289E-07 0.18350331E-07 0.21320023E-07 0.24770307E-07
EM> 0.28778958E-07 0.33436337E-07 0.38847427E-07 0.45134201E-07
EM> 0.52438371E-07 0.60924581E-07 0.70784117E-07 0.82239222E-07
EM> 0.95548102E-07 0.11101074E-06 0.12897568E-06 0.14984785E-06
EM> 0.17409771E-06 0.20227183E-06 0.23500525E-06 0.27303575E-06
EM> 0.31722050E-06 0.36855533E-06 0.42819725E-06 0.49749044E-06
EM> 0.57799655E-06 0.67152993E-06 0.78019844E-06 0.90645095E-06
EM> 0.10531325E-05 0.12235484E-05 0.14215386E-05 0.16515642E-05
EM> 0.19188078E-05 0.22292904E-05 0.25900066E-05 0.30090822E-05
EM> 0.34959568E-05 0.40615967E-05 0.47187409E-05 0.54821876E-05
EM> 0.63691274E-05 0.73995288E-05 0.85965875E-05 0.99872468E-05
EM> 0.11602803E-04 0.13479605E-04 0.15659876E-04 0.18192650E-04
EM> 0.21134879E-04 0.24552705E-04 0.28522935E-04 0.33134765E-04
EM> 0.38491768E-04 0.44714201E-04 0.51941692E-04 0.60336342E-04
EM> 0.70086327E-04 0.81410078E-04 0.94561117E-04 0.10983366E-03
EM> 0.12756912E-03 0.14816362E-03 0.17207666E-03 0.19984125E-03
EM> 0.23207547E-03 0.26949597E-03 0.31293348E-03 0.36335074E-03
EM> 0.42186317E-03 0.48976271E-03 0.56854525E-03 0.65994223E-03
EM> 0.76595683E-03 0.88890566E-03 0.10314664E-02 0.11967324E-02
EM> 0.13882748E-02 0.16102140E-02 0.18672999E-02 0.21650034E-02
EM> 0.25096205E-02 0.29083883E-02 0.33696160E-02 0.39028313E-02
EM> 0.45189424E-02 0.52304171E-02 0.60514795E-02 0.69983223E-02
EM> 0.80893356E-02 0.93453487E-02 0.10789881E-01 0.12449397E-01
EM> 0.14353555E-01 0.16535443E-01 0.19031780E-01 0.21883064E-01
EM> 0.25133644E-01 0.28831682E-01 0.33028953E-01 0.37780461E-01
EM> 0.43143779E-01 0.49178074E-01 0.55942743E-01 0.63495578E-01
EM> 0.71890401E-01 0.81174119E-01 0.91383178E-01 0.10253943E+00
EM> 0.11464555E+00 0.12768010E+00 0.14159272E+00 0.15629969E+00
EM> 0.17168068E+00 0.18757727E+00 0.20379403E+00 0.22010303E+00
EM> 0.23625226E+00 0.25197800E+00 0.26702079E+00 0.28114364E+00
EM> 0.29415015E+00 0.30589969E+00 0.31631604E+00 0.32538655E+00
EM> 0.33314979E+00 0.33967265E+00 0.34502169E+00 0.34923930E+00
EM> 0.35233909E+00 0.35433069E+00 0.35525110E+00 0.35515067E+00
EM> 0.35407205E+00 0.35204416E+00 0.34907903E+00 0.34517108E+00
EM> 0.34029889E+00 0.33442923E+00 0.32752243E+00 0.31953876E+00
EM> 0.31044485E+00 0.30022008E+00 0.28886237E+00 0.27639329E+00
EM> 0.26286221E+00 0.24834928E+00 0.23296698E+00 0.21685984E+00
EM> 0.20020277E+00 0.18319670E+00 0.16606264E+00 0.14903381E+00
EM> 0.13234632E+00 0.11622896E+00 0.10089299E+00 0.86522515E-01
EM> 0.73266587E-01 0.61233426E-01 0.50487483E-01 0.41049411E-01
EM> 0.32898846E-01 0.25979571E-01 0.20206423E-01 0.15473180E-01
EM> 0.11660641E-01 0.86442327E-02 0.63005948E-02 0.45128508E-02
EM> 0.31741914E-02 0.21910839E-02 0.14812651E-02 0.98014812E-03
EM> 0.63540936E-03 0.40345864E-03 0.25062310E-03 0.15211202E-03
EM> 0.90056629E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00
EM> 0.00000000E+00
EM>
EM>
EM>
EM> _______________________________________________
EM> CPMD-list mailing list
EM> CPMD-list at cpmd.org
EM> http://cpmd.org/mailman/listinfo/cpmd-list
EM>
EM>
--
=======================================================================
Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045
D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
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