Kohn-Sham Matrix and Overlap Matrix when SCF is performed with OT
Soumya Ghosh
ghso... at gmail.com
Tue Apr 11 17:59:17 UTC 2017
Hi Matt,
Thanks for your comment. I have attached the inputfile (*.inp), logfile
(output file: *.log) and the eigenvalues (*.txt) that I obtain by symmetric
diagonalization.
On Tuesday, April 11, 2017 at 12:41:47 PM UTC-5, Matt W wrote:
>
> Hi,
>
> what do you mean by 'not exactly'? Slight difference, or off by a large
> amount?
>
> What are your accuracy settings - EPS_DEFAULT and EPS_SCF?
>
> Matt
>
> On Tuesday, April 11, 2017 at 5:58:40 PM UTC+1, Soumya Ghosh wrote:
>>
>> Hi,
>>
>> I printed out KS matrix and Overlap matrix for a system where the SCF is
>> performed with OT method. I performed symmetric orthogonalization of the KS
>> matrix using the Overlap matrix (S^(-1/2)*KS*S^(-1/2)) and then
>> diagonalized the matrix to obtain the eigenvalues. These eigenvalues,
>> however, do not exactly match with the MO energies printed by CP2K. Am I
>> missing something? Please comment
>>
>
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609 Lowest eigenvalues of the provided squarematrix
-0.87736368 -0.75073380 -0.74592108 -0.74400763
-0.74394574 -0.74113752 -0.74054259 -0.73967249
-0.73842255 -0.73711812 -0.73560313 -0.73368480
-0.73327505 -0.73324773 -0.73308059 -0.73186291
-0.72921554 -0.72903317 -0.72880828 -0.72858658
-0.72804791 -0.72789543 -0.72604262 -0.72582727
-0.72507638 -0.72403362 -0.72393718 -0.72319109
-0.72155947 -0.72149499 -0.71992322 -0.71933096
-0.71916524 -0.71860907 -0.71738184 -0.71685940
-0.71658043 -0.71598401 -0.71580668 -0.71516776
-0.71492230 -0.71449462 -0.71323062 -0.71301684
-0.71282237 -0.71142026 -0.70989325 -0.70974002
-0.70955653 -0.70891888 -0.70706273 -0.70580944
-0.70516381 -0.70291482 -0.70276012 -0.70128985
-0.69968631 -0.69781436 -0.66938437 -0.66844563
-0.66578693 -0.66564992 -0.66549769 -0.66536389
-0.66233915 -0.66192163 -0.64799728 -0.60623058
-0.56110510 -0.53272501 -0.52100336 -0.51816418
-0.45356548 -0.43786193 -0.39488116 -0.35872869
-0.33513417 -0.32731062 -0.32720918 -0.32608994
-0.32439068 -0.32148303 -0.32116394 -0.32026477
-0.32008678 -0.31953372 -0.31939729 -0.31818017
-0.31793856 -0.31675144 -0.31603456 -0.31428302
-0.31269813 -0.31177568 -0.31118019 -0.31040582
-0.30941886 -0.30910710 -0.30854980 -0.30788274
-0.30768370 -0.30703154 -0.30665762 -0.30639973
-0.30634784 -0.30616129 -0.30598792 -0.30576490
-0.30561152 -0.30548982 -0.30513547 -0.30497754
-0.30487205 -0.30405579 -0.30367693 -0.30351743
-0.30325821 -0.30311928 -0.30307354 -0.30226017
-0.30215187 -0.30183232 -0.30156393 -0.30126843
-0.30118255 -0.30113473 -0.30108379 -0.30083111
-0.30032766 -0.30022105 -0.30008333 -0.29988797
-0.29985331 -0.29955152 -0.29943344 -0.29928859
-0.29886998 -0.29880104 -0.29828730 -0.29819272
-0.29811238 -0.29807731 -0.29799345 -0.29773291
-0.29710948 -0.29692078 -0.29636099 -0.29619027
-0.29611857 -0.29585772 -0.29565683 -0.29559313
-0.29475328 -0.29448354 -0.29392118 -0.29372507
-0.29365416 -0.29349059 -0.29314869 -0.29304306
-0.29273294 -0.29238053 -0.29220629 -0.29210239
-0.29178026 -0.29148871 -0.29131115 -0.29109583
-0.29085917 -0.29077734 -0.29076612 -0.29069827
-0.29061436 -0.29054306 -0.28996093 -0.28989476
-0.28930258 -0.28923898 -0.28901979 -0.28878964
-0.28848730 -0.28830989 -0.28822065 -0.28797513
-0.28731783 -0.28723564 -0.28706311 -0.28689098
-0.28669734 -0.28638119 -0.28631771 -0.28627852
-0.28608400 -0.28575341 -0.28557341 -0.28550006
-0.28544931 -0.28533977 -0.28523555 -0.28519058
-0.28499167 -0.28475762 -0.28456282 -0.28421391
-0.28414982 -0.28405440 -0.28398751 -0.28355420
-0.28337512 -0.28322819 -0.28304694 -0.28241408
-0.28221944 -0.28212183 -0.28201587 -0.28187661
-0.28183295 -0.28175905 -0.28160865 -0.28150718
-0.28133109 -0.28123865 -0.28110367 -0.28107820
-0.28081678 -0.28017501 -0.28007794 -0.27942890
-0.27920094 -0.27903286 -0.27883666 -0.27842103
-0.27836903 -0.27821708 -0.27801548 -0.27796114
-0.27793131 -0.27788942 -0.27786729 -0.27777345
-0.27772077 -0.27767537 -0.27763318 -0.27758625
-0.27735729 -0.27713956 -0.27663208 -0.27640163
-0.27638191 -0.27615607 -0.27594546 -0.27534304
-0.27515539 -0.27499233 -0.27465448 -0.27356731
-0.27327724 -0.27310787 -0.27251155 -0.27249326
-0.27220012 -0.27185024 -0.27137771 -0.27127420
-0.27093073 -0.27072259 -0.27045618 -0.27033332
-0.27015103 -0.27009040 -0.26929716 -0.26917253
-0.26875688 -0.26861280 -0.26835204 -0.26813562
-0.26747977 -0.26740692 -0.26719230 -0.26667101
-0.26659237 -0.26611868 -0.26593496 -0.26578017
-0.26561557 -0.26531484 -0.26475229 -0.26416446
-0.26408699 -0.26361362 -0.26334663 -0.26311643
-0.26301016 -0.26294195 -0.26281585 -0.26246643
-0.26222900 -0.26182218 -0.26178080 -0.26145590
-0.26128941 -0.26102162 -0.26081148 -0.26026723
-0.25983021 -0.25970113 -0.25969390 -0.25947922
-0.25938390 -0.25922010 -0.25899826 -0.25889391
-0.25844954 -0.25836452 -0.25822503 -0.25797432
-0.25794798 -0.25783051 -0.25768823 -0.25695637
-0.25679978 -0.25634664 -0.25626756 -0.25579292
-0.25567017 -0.25547353 -0.25521321 -0.25512052
-0.25471792 -0.25454848 -0.25442894 -0.25420488
-0.25390242 -0.25351882 -0.25347938 -0.25305840
-0.25271081 -0.25267817 -0.25251852 -0.25235689
-0.25213998 -0.25184047 -0.25149643 -0.25143942
-0.25127962 -0.25111487 -0.25102257 -0.25086721
-0.25082514 -0.25064500 -0.25053322 -0.25038667
-0.25027774 -0.25021764 -0.25016432 -0.24964883
-0.24960291 -0.24938709 -0.24921697 -0.24917212
-0.24894688 -0.24879911 -0.24854547 -0.24850274
-0.24817639 -0.24799831 -0.24780419 -0.24766842
-0.24689541 -0.24649073 -0.24642232 -0.24602905
-0.24581877 -0.24576239 -0.24553862 -0.24526585
-0.24497033 -0.24493090 -0.24463804 -0.24451968
-0.24442151 -0.24411553 -0.24388674 -0.24367085
-0.24358264 -0.24309195 -0.24242586 -0.24238290
-0.24205132 -0.24155493 -0.24151683 -0.24128458
-0.24122097 -0.24044729 -0.23925108 -0.23914057
-0.23856270 -0.23820044 -0.23759877 -0.23748240
-0.23661149 -0.23618787 -0.23547835 -0.23545364
-0.23532873 -0.23521221 -0.23465502 -0.23462083
-0.23379228 -0.23356034 -0.23318539 -0.23294411
-0.23222209 -0.23220638 -0.23172737 -0.23167494
-0.23086141 -0.23046331 -0.22854952 -0.22799048
-0.22657032 -0.22644533 -0.22638674 -0.22526072
-0.22507251 -0.22452398 -0.22334762 -0.22306492
-0.22301751 -0.22173281 -0.22165119 -0.21979618
-0.21941315 -0.21915808 -0.21773573 -0.21740418
-0.21720500 -0.21693803 -0.21652476 -0.21623471
-0.21596770 -0.21373388 -0.21278582 -0.21027362
-0.20996734 -0.20775874 -0.20693689 -0.20576029
-0.20541097 -0.20525559 -0.20484836 -0.20439725
-0.20326706 -0.20280568 -0.20125866 -0.20059070
-0.20038035 -0.19976433 -0.19779729 -0.19661902
-0.19647144 -0.19644439 -0.19608306 -0.19450359
-0.19407852 -0.19309863 -0.19275449 -0.19146276
-0.19054234 -0.18952615 -0.18931587 -0.18811285
-0.18562128 -0.18536708 -0.18515205 -0.18513661
-0.18494022 -0.18477346 -0.18291486 -0.18285182
-0.18217890 -0.18180302 -0.17960760 -0.17931696
-0.17927016 -0.17657957 -0.17637138 -0.17594891
-0.17467704 -0.17441725 -0.17409259 -0.17208758
-0.17169536 -0.17062417 -0.17000263 -0.16859556
-0.16771374 -0.16689910 -0.16656648 -0.16553426
-0.16443609 -0.16420225 -0.16152447 -0.16064056
-0.16032586 -0.15767626 -0.15732110 -0.15675014
-0.15642534 -0.15462821 -0.15451547 -0.15358873
-0.15346700 -0.15086614 -0.15057182 -0.14991763
-0.14969938 -0.14943939 -0.14707666 -0.14637024
-0.14608503 -0.14604475 -0.14416404 -0.14392523
-0.14346358 -0.14298755 -0.14273305 -0.14258702
-0.14204847 -0.14190775 -0.14168043 -0.14089091
-0.14085503 -0.14040469 -0.14006136 -0.13966405
-0.13932091 -0.13905600 -0.13833093 -0.13825297
-0.13792710 -0.13774363 -0.13720345 -0.13688087
-0.13680088 -0.13648742 -0.13517140 -0.13514469
-0.13468887 -0.13398703 -0.13347810 -0.13320032
-0.13283712 -0.13272700 -0.13176176 -0.13126734
-0.13105122 -0.13068141 -0.12990260 -0.12976618
-0.12948833 -0.12729302 -0.12694427 -0.12662869
-0.12556094 -0.12528072 -0.12414828 -0.12381527
-0.12308374 -0.12245036 -0.12187731 -0.12101828
-0.12033811 -0.12026906 -0.11906558 -0.11840189
-0.11745887 -0.11673330 -0.11579527 -0.11570829
-0.11557184 -0.11409904 -0.11402904 -0.11211062
-0.11164503 -0.10915017 -0.10854706 -0.10849976
-0.10770353 -0.10760541 -0.10620832 -0.10456054
-0.10439594 -0.10239323 -0.10216365 -0.10214995
-0.09644926 -0.09558549 -0.09495464 -0.09316677
-0.09096062 -0.09089050 -0.08963464 -0.08959252
-0.08903262 -0.08701888 -0.08122778 -0.07520163
-0.05891942
610th Lowest eigenvalue of the provided squarematrix
-0.05727925
HOMO-LUMO gap (eV)
0.04463122
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DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2017-04-10 13:48:07.421
***** ** *** *** ** PROGRAM STARTED ON compute-1-12.local
** **** ****** PROGRAM STARTED BY ghoshs
***** ** ** ** ** PROGRAM PROCESS ID 37247
**** ** ******* ** PROGRAM STARTED IN /state/partition1/ghoshs/2074381
CP2K| version string: CP2K version 4.0 (Development Version)
CP2K| source code revision number: svn:17019
CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm libderiv_ma
CP2K| x_am1=5 libint_max_am=6
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Jun 21 17:10:28 CDT 2016
CP2K| Program compiled on shscluster.scs.illinois.edu
CP2K| Program compiled for local
CP2K| Data directory path /share/apps/cp2k/cp2k-devel/cp2k/data
CP2K| Input file name SG_422f_htempo2tempoh-TS_emos.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name SG_422f_htempo2tempoh-TS_emos.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name SG_422f_htempo2tempoh-TS_emos
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : AMD Opteron(tm) Processor 4386
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 66077724 66077724 66077724 66077724
MEMORY| MemFree 53591812 53591812 53591812 53591812
MEMORY| Buffers 417052 417052 417052 417052
MEMORY| Cached 10724044 10724044 10724044 10724044
MEMORY| Slab 436868 436868 436868 436868
MEMORY| SReclaimable 395348 395348 395348 395348
MEMORY| MemLikelyFree 65128256 65128256 65128256 65128256
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 5239.219
CELL_TOP| Vector a [angstrom 13.183 0.000 0.000 |a| = 13.183
CELL_TOP| Vector b [angstrom 0.000 10.625 0.000 |b| = 10.625
CELL_TOP| Vector c [angstrom 0.000 0.000 37.405 |c| = 37.405
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Requested initial symmetry: ORTHORHOMBIC
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 5239.219
CELL| Vector a [angstrom]: 13.183 0.000 0.000 |a| = 13.183
CELL| Vector b [angstrom]: 0.000 10.625 0.000 |b| = 10.625
CELL| Vector c [angstrom]: 0.000 0.000 37.405 |c| = 37.405
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Requested initial symmetry: ORTHORHOMBIC
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 5239.219
CELL_REF| Vector a [angstrom 13.183 0.000 0.000 |a| = 13.183
CELL_REF| Vector b [angstrom 0.000 10.625 0.000 |b| = 10.625
CELL_REF| Vector c [angstrom 0.000 0.000 37.405 |c| = 37.405
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Requested initial symmetry: ORTHORHOMBIC
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
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** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2016) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 425.0
QS| Multi grid cutoff [a.u.]: 1) grid level 425.0
QS| 2) grid level 141.7
QS| 3) grid level 47.2
QS| 4) grid level 15.7
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Zn Number of atoms: 64
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 6.400813 0.070678
3.167793 -0.182901
1.341704 0.275787
0.545418 0.070077
0.222222 -0.163015
0.079830 -0.058340
1 2 3s 6.400813 0.159300
3.167793 -0.240359
1.341704 -0.028572
0.545418 -0.590243
0.222222 0.705234
0.079830 -0.232595
1 3 3px 6.400813 0.044197
3.167793 -0.065115
1.341704 0.233173
0.545418 -0.041743
0.222222 -0.119659
0.079830 -0.031199
1 3 3py 6.400813 0.044197
3.167793 -0.065115
1.341704 0.233173
0.545418 -0.041743
0.222222 -0.119659
0.079830 -0.031199
1 3 3pz 6.400813 0.044197
3.167793 -0.065115
1.341704 0.233173
0.545418 -0.041743
0.222222 -0.119659
0.079830 -0.031199
1 4 4px 6.400813 0.240176
3.167793 -0.408028
1.341704 -0.147214
0.545418 -0.102288
0.222222 0.357755
0.079830 -0.080257
1 4 4py 6.400813 0.240176
3.167793 -0.408028
1.341704 -0.147214
0.545418 -0.102288
0.222222 0.357755
0.079830 -0.080257
1 4 4pz 6.400813 0.240176
3.167793 -0.408028
1.341704 -0.147214
0.545418 -0.102288
0.222222 0.357755
0.079830 -0.080257
1 5 4dx2 6.400813 12.052935
3.167793 4.421864
1.341704 0.893324
0.545418 0.127232
0.222222 0.011466
0.079830 0.000178
1 5 4dxy 6.400813 20.876296
3.167793 7.658893
1.341704 1.547283
0.545418 0.220373
0.222222 0.019859
0.079830 0.000308
1 5 4dxz 6.400813 20.876296
3.167793 7.658893
1.341704 1.547283
0.545418 0.220373
0.222222 0.019859
0.079830 0.000308
1 5 4dy2 6.400813 12.052935
3.167793 4.421864
1.341704 0.893324
0.545418 0.127232
0.222222 0.011466
0.079830 0.000178
1 5 4dyz 6.400813 20.876296
3.167793 7.658893
1.341704 1.547283
0.545418 0.220373
0.222222 0.019859
0.079830 0.000308
1 5 4dz2 6.400813 12.052935
3.167793 4.421864
1.341704 0.893324
0.545418 0.127232
0.222222 0.011466
0.079830 0.000178
1 6 5dx2 6.400813 -3.077244
3.167793 -1.397438
1.341704 -0.501565
0.545418 0.120936
0.222222 0.032489
0.079830 0.013923
1 6 5dxy 6.400813 -5.329943
3.167793 -2.420434
1.341704 -0.868735
0.545418 0.209468
0.222222 0.056272
0.079830 0.024116
1 6 5dxz 6.400813 -5.329943
3.167793 -2.420434
1.341704 -0.868735
0.545418 0.209468
0.222222 0.056272
0.079830 0.024116
1 6 5dy2 6.400813 -3.077244
3.167793 -1.397438
1.341704 -0.501565
0.545418 0.120936
0.222222 0.032489
0.079830 0.013923
1 6 5dyz 6.400813 -5.329943
3.167793 -2.420434
1.341704 -0.868735
0.545418 0.209468
0.222222 0.056272
0.079830 0.024116
1 6 5dz2 6.400813 -3.077244
3.167793 -1.397438
1.341704 -0.501565
0.545418 0.120936
0.222222 0.032489
0.079830 0.013923
1 7 5fx3 6.400813 -0.041001
3.167793 0.016340
1.341704 0.068339
0.545418 0.147998
0.222222 0.008656
0.079830 0.003475
1 7 5fx2y 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fx2z 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fxy2 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fxyz 6.400813 -0.158795
3.167793 0.063286
1.341704 0.264674
0.545418 0.573193
0.222222 0.033523
0.079830 0.013460
1 7 5fxz2 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fy3 6.400813 -0.041001
3.167793 0.016340
1.341704 0.068339
0.545418 0.147998
0.222222 0.008656
0.079830 0.003475
1 7 5fy2z 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fyz2 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fz3 6.400813 -0.041001
3.167793 0.016340
1.341704 0.068339
0.545418 0.147998
0.222222 0.008656
0.079830 0.003475
Potential information for GTH-PBE-q12
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.922338
Electronic configuration (s p d ...): 2 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.510000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.400316 11.530041 -8.791898 3.145086
-8.791898 16.465775 -8.120578
3.145086 -8.120578 6.445509
1 0.543182 2.597195 -0.594263
-0.594263 0.703141
2 0.250959 -14.466958
2. Atomic kind: O Number of atoms: 65
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Potential information for GTH-PBE-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
3. Atomic kind: H Number of atoms: 19
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.068468 -0.133023
2.680223 -0.177618
0.791502 -0.258419
0.239116 -0.107525
0.082193 -0.014019
1 2 3s 10.068468 0.344673
2.680223 1.819821
0.791502 -0.999069
0.239116 0.017430
0.082193 0.082660
1 3 3px 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3py 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3pz 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
Potential information for GTH-PBE-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.178900 0.724463
4. Atomic kind: C Number of atoms: 9
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.605331 0.322515
2.113016 0.213043
0.769911 -0.209686
0.348157 -0.219794
0.128212 -0.022789
1 2 3s 5.605331 0.552234
2.113016 0.082072
0.769911 0.007843
0.348157 0.136893
0.128212 0.074283
1 3 3px 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 3 3py 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 3 3pz 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 4 4px 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 4 4py 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 4 4pz 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 5 4dx2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
1 5 4dxy 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dxz 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dy2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
1 5 4dyz 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dz2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 4.364419
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338471 -8.803674 1.339211
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302576 9.622487
1 0.291507
5. Atomic kind: N Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 7.341988 0.360561
2.542637 0.139177
0.888575 -0.289383
0.333802 -0.182244
0.112012 -0.019197
1 2 3s 7.341988 0.282000
2.542637 0.177875
0.888575 -0.278381
0.333802 0.008577
0.112012 0.154176
1 3 3px 7.341988 -1.188719
2.542637 -0.973969
0.888575 -0.501079
0.333802 -0.144894
0.112012 -0.013986
1 3 3py 7.341988 -1.188719
2.542637 -0.973969
0.888575 -0.501079
0.333802 -0.144894
0.112012 -0.013986
1 3 3pz 7.341988 -1.188719
2.542637 -0.973969
0.888575 -0.501079
0.333802 -0.144894
0.112012 -0.013986
1 4 4px 7.341988 -0.094798
2.542637 0.050069
0.888575 -0.114797
0.333802 0.144793
0.112012 0.066710
1 4 4py 7.341988 -0.094798
2.542637 0.050069
0.888575 -0.114797
0.333802 0.144793
0.112012 0.066710
1 4 4pz 7.341988 -0.094798
2.542637 0.050069
0.888575 -0.114797
0.333802 0.144793
0.112012 0.066710
1 5 4dx2 7.341988 1.354688
2.542637 0.690378
0.888575 0.855359
0.333802 0.091746
0.112012 0.001253
1 5 4dxy 7.341988 2.346389
2.542637 1.195770
0.888575 1.481524
0.333802 0.158910
0.112012 0.002169
1 5 4dxz 7.341988 2.346389
2.542637 1.195770
0.888575 1.481524
0.333802 0.158910
0.112012 0.002169
1 5 4dy2 7.341988 1.354688
2.542637 0.690378
0.888575 0.855359
0.333802 0.091746
0.112012 0.001253
1 5 4dyz 7.341988 2.346389
2.542637 1.195770
0.888575 1.481524
0.333802 0.158910
0.112012 0.002169
1 5 4dz2 7.341988 1.354688
2.542637 0.690378
0.888575 0.855359
0.333802 0.091746
0.112012 0.001253
Potential information for GTH-PBE-q5
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 6.208322
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.283791 -12.415226 1.868096
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.255405 13.630263
1 0.245495
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 5
- Atoms: 158
- Shell sets: 158
- Shells: 880
- Primitive Cartesian functions: 854
- Cartesian basis functions: 3065
- Spherical basis functions: 2670
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Zn 30 0.836261 2.346608 14.522391 12.00 65.3800
2 1 Zn 30 2.485264 5.002782 13.574822 12.00 65.3800
3 1 Zn 30 2.486812 2.346828 11.672794 12.00 65.3800
4 1 Zn 30 0.839996 5.003268 10.722121 12.00 65.3800
5 2 O 8 0.836099 0.334126 14.521842 6.00 15.9994
6 2 O 8 2.485102 2.990332 13.573798 6.00 15.9994
7 2 O 8 2.486650 0.334346 11.672270 6.00 15.9994
8 2 O 8 0.839835 2.990818 10.721172 6.00 15.9994
9 1 Zn 30 4.132079 2.346342 14.525445 12.00 65.3800
10 1 Zn 30 5.781082 5.002517 13.577876 12.00 65.3800
11 1 Zn 30 5.782630 2.346562 11.675848 12.00 65.3800
12 1 Zn 30 4.135815 5.003002 10.725175 12.00 65.3800
13 2 O 8 4.131918 0.333861 14.524895 6.00 15.9994
14 2 O 8 5.780921 2.990067 13.576852 6.00 15.9994
15 2 O 8 5.782469 0.334081 11.675324 6.00 15.9994
16 2 O 8 4.135653 2.990552 10.724226 6.00 15.9994
17 1 Zn 30 7.427888 2.346076 14.528498 12.00 65.3800
18 1 Zn 30 9.076891 5.002251 13.580930 12.00 65.3800
19 1 Zn 30 9.078439 2.346296 11.678902 12.00 65.3800
20 1 Zn 30 7.431623 5.002737 10.728229 12.00 65.3800
21 2 O 8 7.427726 0.333595 14.527949 6.00 15.9994
22 2 O 8 9.076729 2.989801 13.579905 6.00 15.9994
23 2 O 8 9.078277 0.333815 11.678377 6.00 15.9994
24 2 O 8 7.431462 2.990287 10.727280 6.00 15.9994
25 1 Zn 30 10.723679 2.345811 14.531552 12.00 65.3800
26 1 Zn 30 12.372672 5.001985 13.583984 12.00 65.3800
27 1 Zn 30 12.374220 2.346031 11.681956 12.00 65.3800
28 1 Zn 30 10.727414 5.002471 10.731283 12.00 65.3800
29 2 O 8 10.723517 0.333329 14.531003 6.00 15.9994
30 2 O 8 12.372511 2.989535 13.582959 6.00 15.9994
31 2 O 8 12.374058 0.333549 11.681431 6.00 15.9994
32 2 O 8 10.727253 2.990021 10.730334 6.00 15.9994
33 1 Zn 30 0.836688 7.658998 14.523048 12.00 65.3800
34 1 Zn 30 2.485691 10.315195 13.575480 12.00 65.3800
35 1 Zn 30 2.487240 7.659218 11.673452 12.00 65.3800
36 1 Zn 30 0.840424 10.315681 10.722779 12.00 65.3800
37 2 O 8 0.836527 5.646508 14.522499 6.00 15.9994
38 2 O 8 2.485530 8.302722 13.574456 6.00 15.9994
39 2 O 8 2.487078 5.646728 11.672927 6.00 15.9994
40 2 O 8 0.840262 8.303208 10.721830 6.00 15.9994
41 1 Zn 30 4.132507 7.658732 14.526102 12.00 65.3800
42 1 Zn 30 5.781510 10.314930 13.578534 12.00 65.3800
43 1 Zn 30 5.783048 7.658952 11.676506 12.00 65.3800
44 1 Zn 30 4.136242 10.315415 10.725833 12.00 65.3800
45 2 O 8 4.132345 5.646242 14.525553 6.00 15.9994
46 2 O 8 5.781349 8.302457 13.577509 6.00 15.9994
47 2 O 8 5.782896 5.646462 11.675981 6.00 15.9994
48 2 O 8 4.136081 8.302942 10.724884 6.00 15.9994
49 1 Zn 30 7.428316 7.658466 14.529156 12.00 65.3800
50 1 Zn 30 9.077318 10.314664 13.581588 12.00 65.3800
51 1 Zn 30 9.078867 7.658686 11.679560 12.00 65.3800
52 1 Zn 30 7.432051 10.315150 10.728887 12.00 65.3800
53 2 O 8 7.428154 5.645976 14.528607 6.00 15.9994
54 2 O 8 9.077157 8.302191 13.580563 6.00 15.9994
55 2 O 8 9.078705 5.646196 11.679035 6.00 15.9994
56 2 O 8 7.431890 8.302677 10.727938 6.00 15.9994
57 1 Zn 30 10.724107 7.658201 14.532210 12.00 65.3800
58 1 Zn 30 12.373100 10.314398 13.584642 12.00 65.3800
59 1 Zn 30 12.374648 7.658421 11.682613 12.00 65.3800
60 1 Zn 30 10.727842 10.314884 10.731941 12.00 65.3800
61 2 O 8 10.723945 5.645711 14.531661 6.00 15.9994
62 2 O 8 12.372938 8.301925 13.583617 6.00 15.9994
63 2 O 8 12.374486 5.645931 11.682089 6.00 15.9994
64 2 O 8 10.727681 8.302411 10.730991 6.00 15.9994
65 1 Zn 30 0.818420 2.150944 19.893458 12.00 65.3800
66 1 Zn 30 2.464985 5.001371 19.407142 12.00 65.3800
67 1 Zn 30 2.464070 2.315377 17.309175 12.00 65.3800
68 1 Zn 30 0.826200 5.021378 16.459121 12.00 65.3800
69 2 O 8 0.822337 0.308878 20.233868 6.00 15.9994
70 2 O 8 2.475002 3.003793 19.285226 6.00 15.9994
71 2 O 8 2.467012 0.321974 17.403201 6.00 15.9994
72 2 O 8 0.822640 3.005750 16.438562 6.00 15.9994
73 1 Zn 30 4.109760 2.132938 19.890125 12.00 65.3800
74 1 Zn 30 5.766305 5.001411 19.385419 12.00 65.3800
75 1 Zn 30 5.759671 2.313722 17.310534 12.00 65.3800
76 1 Zn 30 4.111903 5.013729 16.433180 12.00 65.3800
77 2 O 8 4.113887 0.291320 20.230195 6.00 15.9994
78 2 O 8 5.749276 3.001932 19.292459 6.00 15.9994
79 2 O 8 5.762217 0.321614 17.403264 6.00 15.9994
80 2 O 8 4.114714 2.998891 16.438273 6.00 15.9994
81 1 Zn 30 7.405214 2.147152 19.890328 12.00 65.3800
82 1 Zn 30 9.060692 5.006056 19.399562 12.00 65.3800
83 1 Zn 30 9.056929 2.340135 17.317587 12.00 65.3800
84 1 Zn 30 7.403242 5.020722 16.458790 12.00 65.3800
85 2 O 8 7.401976 0.306616 20.235768 6.00 15.9994
86 2 O 8 9.053385 2.996297 19.294652 6.00 15.9994
87 2 O 8 9.057536 0.340909 17.406508 6.00 15.9994
88 2 O 8 7.404076 3.006057 16.442984 6.00 15.9994
89 1 Zn 30 10.703440 2.148740 19.899635 12.00 65.3800
90 1 Zn 30 12.353241 5.007518 19.405645 12.00 65.3800
91 1 Zn 30 12.354346 2.332801 17.319032 12.00 65.3800
92 1 Zn 30 10.707505 5.019396 16.457747 12.00 65.3800
93 2 O 8 10.703124 0.306830 20.238889 6.00 15.9994
94 2 O 8 12.353835 2.997331 19.293842 6.00 15.9994
95 2 O 8 12.357103 0.334912 17.405499 6.00 15.9994
96 2 O 8 10.707749 3.004317 16.442904 6.00 15.9994
97 1 Zn 30 0.808609 7.458747 19.903211 12.00 65.3800
98 1 Zn 30 2.461719 10.311803 19.393736 12.00 65.3800
99 1 Zn 30 2.464736 7.651072 17.310357 12.00 65.3800
100 1 Zn 30 0.812914 10.331413 16.445987 12.00 65.3800
101 2 O 8 0.831088 5.615829 20.250323 6.00 15.9994
102 2 O 8 2.473640 8.282220 19.296781 6.00 15.9994
103 2 O 8 2.492681 5.645773 17.444794 6.00 15.9994
104 2 O 8 0.818979 8.310647 16.438888 6.00 15.9994
105 1 Zn 30 4.112937 7.482638 19.923526 12.00 65.3800
106 1 Zn 30 5.762300 10.311283 19.390463 12.00 65.3800
107 1 Zn 30 5.760774 7.653870 17.310110 12.00 65.3800
108 1 Zn 30 4.112278 10.332069 16.440820 12.00 65.3800
109 2 O 8 4.132525 5.615182 20.451121 6.00 15.9994
110 2 O 8 5.754765 8.282390 19.296576 6.00 15.9994
111 2 O 8 5.740646 5.647727 17.434611 6.00 15.9994
112 2 O 8 4.114247 8.313852 16.435765 6.00 15.9994
113 1 Zn 30 7.419952 7.461616 19.896164 12.00 65.3800
114 1 Zn 30 9.055282 10.322184 19.399730 12.00 65.3800
115 1 Zn 30 9.059816 7.632609 17.312676 12.00 65.3800
116 1 Zn 30 7.415919 10.332531 16.451997 12.00 65.3800
117 2 O 8 7.401663 5.616363 20.232007 6.00 15.9994
118 2 O 8 9.055307 8.309218 19.285653 6.00 15.9994
119 2 O 8 9.053877 5.639086 17.406747 6.00 15.9994
120 2 O 8 7.411396 8.312181 16.441923 6.00 15.9994
121 1 Zn 30 10.704158 7.472774 19.900546 12.00 65.3800
122 1 Zn 30 12.351567 10.321693 19.401294 12.00 65.3800
123 1 Zn 30 12.352630 7.636905 17.318276 12.00 65.3800
124 1 Zn 30 10.704330 10.333457 16.460007 12.00 65.3800
125 2 O 8 10.704957 5.628102 20.237343 6.00 15.9994
126 2 O 8 12.357136 8.308021 19.291305 6.00 15.9994
127 2 O 8 12.362848 5.641508 17.409831 6.00 15.9994
128 2 O 8 10.707738 8.313917 16.444121 6.00 15.9994
129 3 H 1 4.201632 5.471929 21.773358 1.00 1.0079
130 4 C 6 6.688579 3.840366 25.033894 4.00 12.0107
131 4 C 6 5.961883 5.083600 24.470074 4.00 12.0107
132 4 C 6 3.823235 3.601019 24.246600 4.00 12.0107
133 4 C 6 4.642073 2.428361 24.835196 4.00 12.0107
134 4 C 6 5.764080 2.873190 25.775041 4.00 12.0107
135 3 H 1 7.167598 3.310489 24.197407 1.00 1.0079
136 3 H 1 7.498702 4.196046 25.687291 1.00 1.0079
137 3 H 1 3.939516 1.753256 25.345624 1.00 1.0079
138 3 H 1 5.078816 1.856777 24.002839 1.00 1.0079
139 3 H 1 5.356299 3.338591 26.683336 1.00 1.0079
140 3 H 1 6.333948 1.996294 26.117032 1.00 1.0079
141 5 N 7 4.777280 4.611428 23.679093 5.00 14.0067
142 2 O 8 4.182960 5.591129 22.931688 6.00 15.9994
143 4 C 6 2.885908 4.213657 25.317943 4.00 12.0107
144 3 H 1 2.442562 5.148069 24.953438 1.00 1.0079
145 3 H 1 2.073557 3.504211 25.528582 1.00 1.0079
146 3 H 1 3.399990 4.413651 26.264192 1.00 1.0079
147 4 C 6 2.960363 3.075552 23.092067 4.00 12.0107
148 3 H 1 2.313041 2.265702 23.453278 1.00 1.0079
149 3 H 1 2.335797 3.868299 22.663712 1.00 1.0079
150 3 H 1 3.603516 2.653854 22.303051 1.00 1.0079
151 4 C 6 5.568995 6.053478 25.613733 4.00 12.0107
152 3 H 1 6.482382 6.531283 25.994936 1.00 1.0079
153 3 H 1 4.901483 6.839231 25.240034 1.00 1.0079
154 3 H 1 5.084131 5.551919 26.458029 1.00 1.0079
155 4 C 6 6.905271 5.824954 23.514518 4.00 12.0107
156 3 H 1 6.468106 6.778998 23.198063 1.00 1.0079
157 3 H 1 7.848429 6.035472 24.036218 1.00 1.0079
158 3 H 1 7.127506 5.241343 22.612439 1.00 1.0079
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 500
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 425.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -96 95 Points: 192
PW_GRID| Bounds 3 -337 337 Points: 675
PW_GRID| Volume element (a.u.^3) 0.1137E-02 Volume (a.u.^3) 35356.0001
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1944000.0 1944000 1944000
PW_GRID| G-Rays 8100.0 8100 8100
PW_GRID| Real Space Points 1944000.0 1944000 1944000
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 141.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -54 53 Points: 108
PW_GRID| Bounds 3 -192 191 Points: 384
PW_GRID| Volume element (a.u.^3) 0.6315E-02 Volume (a.u.^3) 35356.0001
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 349920.0 383265 329805
PW_GRID| G-Rays 2592.0 2839 2443
PW_GRID| Real Space Points 349920.0 373248 331776
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 47.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 39 Points: 80
PW_GRID| Bounds 2 -32 31 Points: 64
PW_GRID| Bounds 3 -112 112 Points: 225
PW_GRID| Volume element (a.u.^3) 0.3069E-01 Volume (a.u.^3) 35356.0001
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 72000.0 72080 71920
PW_GRID| G-Rays 900.0 901 899
PW_GRID| Real Space Points 72000.0 72000 72000
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 15.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -64 63 Points: 128
PW_GRID| Volume element (a.u.^3) 0.1705 Volume (a.u.^3) 35356.0001
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 12960.0 13230 12780
PW_GRID| G-Rays 288.0 294 284
PW_GRID| Real Space Points 12960.0 13824 9216
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -96 95 Points: 192
RS_GRID| Bounds 3 -337 337 Points: 675
RS_GRID| Real space distribution over 16 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 38
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 118.2 119 118
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -54 53 Points: 108
RS_GRID| Bounds 3 -192 191 Points: 384
RS_GRID| Real space distribution over 16 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 29
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 82.0 82 82
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -40 39 Points: 80
RS_GRID| Bounds 2 -32 31 Points: 64
RS_GRID| Bounds 3 -112 112 Points: 225
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -64 63 Points: 128
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
0 39 -1
1 39 -1
2 39 -1
3 41 -1
Sum 158 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 39 -1
1 39 -1
2 39 -1
3 41 -1
Sum 158 -1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 29481
Total number of matrix elements: 10671741
Average number of particle pairs: 1843
Maximum number of particle pairs: 2051
Average number of matrix element: 666984
Maximum number of matrix elements: 706012
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 10980
Percentage non-zero blocks: 87.41
Average number of blocks per CPU: 687
Maximum number of blocks per CPU: 762
Average number of matrix elements per CPU: 210198
Maximum number of matrix elements per CPU: 217548
Spin 1
Number of electrons: 609
Number of occupied orbitals: 609
Number of molecular orbitals: 609
Spin 2
Number of electrons: 609
Number of occupied orbitals: 609
Number of molecular orbitals: 609
Number of orbital functions: 2670
Number of independent orbital functions: 2670
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.00100000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 1218.0000000000
Electronic density on regular grids: -1217.9999998940 0.0000001060
Core density on regular grids: 1217.9999999141 -0.0000000859
Total charge density on r-space grids: 0.0000000201
Total charge density g-space grids: 0.0000000201
1 OT CG 0.15E+00 46.6 0.00000076 -4989.9074496306 -4.99E+03
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1217.9999998940 0.0000001060
Core density on regular grids: 1217.9999999141 -0.0000000859
Total charge density on r-space grids: 0.0000000201
Total charge density g-space grids: 0.0000000201
Overlap energy of the core charge distribution: 0.00000474238071
Self energy of the core charge distribution: -7968.48698100086222
Core Hamiltonian energy: 2456.61305867291958
Hartree energy: 1353.66934206543374
Exchange-correlation energy: -831.70287411048434
Total energy: -4989.90744963061206
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -4989.9074496306
outer SCF loop converged in 1 iterations or 1 steps
Integrated absolute spin density : 1.2520233846
Ideal and single determinant S**2 : 0.000000 0.544771
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Zn 1 5.701048 5.708880 0.590071 -0.007832
2 Zn 1 5.696871 5.707594 0.595534 -0.010723
3 Zn 1 5.703088 5.708695 0.588218 -0.005607
4 Zn 1 5.705091 5.722550 0.572359 -0.017459
5 O 2 3.300482 3.298889 -0.599371 0.001593
6 O 2 3.298294 3.297489 -0.595783 0.000805
7 O 2 3.295272 3.293357 -0.588629 0.001915
8 O 2 3.285039 3.289004 -0.574043 -0.003965
9 Zn 1 5.701449 5.709326 0.589225 -0.007876
10 Zn 1 5.696945 5.707648 0.595407 -0.010702
11 Zn 1 5.702774 5.708367 0.588859 -0.005593
12 Zn 1 5.705208 5.722569 0.572223 -0.017361
13 O 2 3.300443 3.298756 -0.599199 0.001687
14 O 2 3.298295 3.297495 -0.595790 0.000800
15 O 2 3.295307 3.293404 -0.588711 0.001903
16 O 2 3.284872 3.288841 -0.573713 -0.003969
17 Zn 1 5.701071 5.708836 0.590092 -0.007765
18 Zn 1 5.696730 5.707256 0.596015 -0.010526
19 Zn 1 5.702736 5.708270 0.588995 -0.005534
20 Zn 1 5.705237 5.722507 0.572256 -0.017270
21 O 2 3.300660 3.299106 -0.599766 0.001554
22 O 2 3.298466 3.297669 -0.596134 0.000797
23 O 2 3.295242 3.293433 -0.588676 0.001809
24 O 2 3.284910 3.288866 -0.573776 -0.003955
25 Zn 1 5.700975 5.708596 0.590429 -0.007621
26 Zn 1 5.696946 5.707505 0.595548 -0.010559
27 Zn 1 5.702500 5.708043 0.589457 -0.005543
28 Zn 1 5.705316 5.722738 0.571946 -0.017422
29 O 2 3.300795 3.299335 -0.600129 0.001460
30 O 2 3.298336 3.297517 -0.595853 0.000818
31 O 2 3.295342 3.293540 -0.588882 0.001802
32 O 2 3.284883 3.288859 -0.573742 -0.003976
33 Zn 1 5.701920 5.709970 0.588110 -0.008050
34 Zn 1 5.696816 5.706841 0.596343 -0.010025
35 Zn 1 5.703186 5.708789 0.588025 -0.005603
36 Zn 1 5.705398 5.722307 0.572295 -0.016909
37 O 2 3.300952 3.298800 -0.599752 0.002151
38 O 2 3.298309 3.297497 -0.595806 0.000812
39 O 2 3.295368 3.293221 -0.588589 0.002147
40 O 2 3.285152 3.288991 -0.574143 -0.003840
41 Zn 1 5.701007 5.709278 0.589715 -0.008271
42 Zn 1 5.697014 5.706986 0.596000 -0.009972
43 Zn 1 5.702891 5.708475 0.588634 -0.005585
44 Zn 1 5.705442 5.722280 0.572278 -0.016839
45 O 2 3.300400 3.298212 -0.598612 0.002188
46 O 2 3.298332 3.297524 -0.595856 0.000808
47 O 2 3.295407 3.293277 -0.588685 0.002130
48 O 2 3.284988 3.288820 -0.573808 -0.003832
49 Zn 1 5.701827 5.709746 0.588427 -0.007919
50 Zn 1 5.697266 5.707033 0.595701 -0.009766
51 Zn 1 5.702834 5.708330 0.588836 -0.005497
52 Zn 1 5.705541 5.722251 0.572208 -0.016710
53 O 2 3.300970 3.298930 -0.599899 0.002040
54 O 2 3.298439 3.297623 -0.596062 0.000816
55 O 2 3.295320 3.293268 -0.588588 0.002051
56 O 2 3.285026 3.288856 -0.573883 -0.003830
57 Zn 1 5.701280 5.708857 0.589863 -0.007577
58 Zn 1 5.697412 5.707197 0.595390 -0.009785
59 Zn 1 5.702588 5.708113 0.589299 -0.005525
60 Zn 1 5.705727 5.722334 0.571939 -0.016608
61 O 2 3.300856 3.299271 -0.600127 0.001585
62 O 2 3.298310 3.297469 -0.595779 0.000841
63 O 2 3.295420 3.293352 -0.588772 0.002067
64 O 2 3.285027 3.288798 -0.573825 -0.003771
65 Zn 1 5.728279 5.735914 0.535808 -0.007635
66 Zn 1 5.683168 5.692330 0.624502 -0.009162
67 Zn 1 5.709817 5.718029 0.572154 -0.008211
68 Zn 1 5.702986 5.713551 0.583462 -0.010565
69 O 2 3.265934 3.271851 -0.537785 -0.005917
70 O 2 3.295210 3.293529 -0.588739 0.001682
71 O 2 3.297665 3.297375 -0.595040 0.000289
72 O 2 3.298484 3.296780 -0.595264 0.001704
73 Zn 1 5.741961 5.746504 0.511535 -0.004542
74 Zn 1 5.683489 5.691655 0.624856 -0.008167
75 Zn 1 5.710556 5.718598 0.570846 -0.008042
76 Zn 1 5.705978 5.716378 0.577644 -0.010401
77 O 2 3.265967 3.271493 -0.537460 -0.005525
78 O 2 3.295628 3.294188 -0.589816 0.001439
79 O 2 3.297520 3.297318 -0.594838 0.000202
80 O 2 3.298095 3.296306 -0.594401 0.001789
81 Zn 1 5.736279 5.743429 0.520292 -0.007150
82 Zn 1 5.689361 5.694507 0.616132 -0.005146
83 Zn 1 5.709425 5.717490 0.573085 -0.008065
84 Zn 1 5.703525 5.713755 0.582720 -0.010230
85 O 2 3.265838 3.271556 -0.537394 -0.005718
86 O 2 3.295821 3.294301 -0.590121 0.001520
87 O 2 3.297731 3.297794 -0.595526 -0.000063
88 O 2 3.298299 3.296605 -0.594904 0.001694
89 Zn 1 5.731448 5.738592 0.529960 -0.007144
90 Zn 1 5.687500 5.692914 0.619586 -0.005413
91 Zn 1 5.709819 5.718114 0.572067 -0.008295
92 Zn 1 5.704323 5.712818 0.582859 -0.008495
93 O 2 3.266242 3.271186 -0.537428 -0.004945
94 O 2 3.296164 3.294612 -0.590777 0.001552
95 O 2 3.297718 3.297728 -0.595446 -0.000010
96 O 2 3.298339 3.296714 -0.595053 0.001625
97 Zn 1 5.729834 5.737296 0.532870 -0.007461
98 Zn 1 5.690937 5.696130 0.612933 -0.005193
99 Zn 1 5.709752 5.719649 0.570599 -0.009898
100 Zn 1 5.704935 5.713347 0.581719 -0.008412
101 O 2 3.267560 3.272290 -0.539850 -0.004730
102 O 2 3.295229 3.293749 -0.588978 0.001481
103 O 2 3.300735 3.296768 -0.597503 0.003966
104 O 2 3.298222 3.296513 -0.594735 0.001709
105 Zn 1 5.705386 5.715615 0.579000 -0.010229
106 Zn 1 5.691973 5.696956 0.611071 -0.004983
107 Zn 1 5.709419 5.718876 0.571705 -0.009458
108 Zn 1 5.704937 5.713654 0.581408 -0.008717
109 O 2 3.314681 3.280474 -0.595155 0.034207
110 O 2 3.295024 3.293577 -0.588601 0.001447
111 O 2 3.300501 3.297135 -0.597636 0.003366
112 O 2 3.297724 3.295962 -0.593686 0.001761
113 Zn 1 5.725217 5.731933 0.542849 -0.006716
114 Zn 1 5.689730 5.694190 0.616080 -0.004460
115 Zn 1 5.710479 5.718684 0.570837 -0.008205
116 Zn 1 5.705365 5.713690 0.580945 -0.008325
117 O 2 3.269703 3.275127 -0.544830 -0.005424
118 O 2 3.295628 3.294097 -0.589725 0.001531
119 O 2 3.297575 3.297451 -0.595026 0.000124
120 O 2 3.298089 3.296379 -0.594468 0.001709
121 Zn 1 5.731207 5.738559 0.530234 -0.007352
122 Zn 1 5.689228 5.693929 0.616844 -0.004701
123 Zn 1 5.709446 5.717728 0.572826 -0.008283
124 Zn 1 5.705294 5.713219 0.581487 -0.007925
125 O 2 3.266817 3.271789 -0.538606 -0.004972
126 O 2 3.295844 3.294315 -0.590159 0.001529
127 O 2 3.297805 3.297534 -0.595339 0.000272
128 O 2 3.298388 3.296739 -0.595126 0.001649
129 H 3 0.413590 0.413817 0.172593 -0.000227
130 C 4 2.083372 2.081194 -0.164566 0.002178
131 C 4 1.957873 1.964663 0.077464 -0.006789
132 C 4 1.961798 1.965930 0.072272 -0.004131
133 C 4 2.081642 2.080192 -0.161834 0.001450
134 C 4 2.085132 2.085356 -0.170489 -0.000224
135 H 3 0.454686 0.454697 0.090617 -0.000011
136 H 3 0.453303 0.453517 0.093179 -0.000214
137 H 3 0.452887 0.453250 0.093863 -0.000364
138 H 3 0.454106 0.454070 0.091824 0.000037
139 H 3 0.460122 0.460114 0.079764 0.000009
140 H 3 0.452328 0.452048 0.095624 0.000280
141 N 5 2.596143 2.257658 0.146199 0.338485
142 O 2 3.210638 3.062219 -0.272857 0.148419
143 C 4 2.136174 2.113641 -0.249815 0.022532
144 H 3 0.455073 0.454657 0.090270 0.000417
145 H 3 0.457693 0.455128 0.087179 0.002565
146 H 3 0.464831 0.465210 0.069959 -0.000378
147 C 4 2.114162 2.110554 -0.224716 0.003608
148 H 3 0.455459 0.455249 0.089292 0.000209
149 H 3 0.456895 0.457193 0.085912 -0.000298
150 H 3 0.469873 0.469989 0.060138 -0.000116
151 C 4 2.138328 2.115167 -0.253495 0.023161
152 H 3 0.457502 0.455338 0.087160 0.002164
153 H 3 0.455790 0.455538 0.088672 0.000252
154 H 3 0.465670 0.466020 0.068310 -0.000350
155 C 4 2.123886 2.119627 -0.243514 0.004259
156 H 3 0.459365 0.459651 0.080983 -0.000286
157 H 3 0.457780 0.457624 0.084596 0.000156
158 H 3 0.455618 0.455779 0.088603 -0.000161
# Total charge and spin 609.000000 609.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Zn 1 12.000 6.087 6.092 -0.005 -0.179
2 Zn 1 12.000 6.082 6.088 -0.006 -0.169
3 Zn 1 12.000 6.108 6.112 -0.004 -0.220
4 Zn 1 12.000 5.971 5.986 -0.015 0.042
5 O 2 6.000 2.911 2.913 -0.002 0.176
6 O 2 6.000 2.910 2.912 -0.002 0.178
7 O 2 6.000 2.901 2.904 -0.002 0.195
8 O 2 6.000 3.016 3.022 -0.006 -0.038
9 Zn 1 12.000 6.087 6.092 -0.005 -0.179
10 Zn 1 12.000 6.082 6.088 -0.006 -0.169
11 Zn 1 12.000 6.108 6.112 -0.004 -0.220
12 Zn 1 12.000 5.973 5.987 -0.015 0.040
13 O 2 6.000 2.911 2.912 -0.002 0.177
14 O 2 6.000 2.910 2.912 -0.002 0.178
15 O 2 6.000 2.901 2.904 -0.002 0.195
16 O 2 6.000 3.015 3.021 -0.006 -0.036
17 Zn 1 12.000 6.086 6.091 -0.005 -0.177
18 Zn 1 12.000 6.082 6.088 -0.006 -0.169
19 Zn 1 12.000 6.108 6.112 -0.004 -0.220
20 Zn 1 12.000 5.973 5.987 -0.015 0.040
21 O 2 6.000 2.912 2.914 -0.002 0.174
22 O 2 6.000 2.910 2.911 -0.002 0.179
23 O 2 6.000 2.901 2.904 -0.002 0.195
24 O 2 6.000 3.015 3.021 -0.006 -0.036
25 Zn 1 12.000 6.087 6.091 -0.005 -0.178
26 Zn 1 12.000 6.083 6.089 -0.006 -0.171
27 Zn 1 12.000 6.106 6.111 -0.004 -0.217
28 Zn 1 12.000 5.973 5.987 -0.015 0.040
29 O 2 6.000 2.913 2.915 -0.002 0.173
30 O 2 6.000 2.909 2.910 -0.002 0.181
31 O 2 6.000 2.902 2.905 -0.002 0.193
32 O 2 6.000 3.015 3.021 -0.006 -0.036
33 Zn 1 12.000 6.088 6.093 -0.005 -0.181
34 Zn 1 12.000 6.082 6.087 -0.006 -0.169
35 Zn 1 12.000 6.108 6.112 -0.004 -0.220
36 Zn 1 12.000 5.972 5.986 -0.014 0.042
37 O 2 6.000 2.913 2.915 -0.002 0.172
38 O 2 6.000 2.910 2.912 -0.002 0.178
39 O 2 6.000 2.901 2.904 -0.002 0.195
40 O 2 6.000 3.016 3.022 -0.006 -0.038
41 Zn 1 12.000 6.087 6.092 -0.005 -0.179
42 Zn 1 12.000 6.082 6.088 -0.006 -0.169
43 Zn 1 12.000 6.108 6.112 -0.004 -0.220
44 Zn 1 12.000 5.973 5.987 -0.014 0.040
45 O 2 6.000 2.910 2.911 -0.002 0.179
46 O 2 6.000 2.910 2.912 -0.002 0.178
47 O 2 6.000 2.902 2.904 -0.002 0.195
48 O 2 6.000 3.015 3.021 -0.006 -0.036
49 Zn 1 12.000 6.087 6.092 -0.005 -0.179
50 Zn 1 12.000 6.082 6.088 -0.006 -0.169
51 Zn 1 12.000 6.108 6.112 -0.004 -0.220
52 Zn 1 12.000 5.973 5.987 -0.014 0.040
53 O 2 6.000 2.913 2.915 -0.002 0.172
54 O 2 6.000 2.910 2.912 -0.002 0.178
55 O 2 6.000 2.901 2.904 -0.002 0.195
56 O 2 6.000 3.015 3.021 -0.005 -0.036
57 Zn 1 12.000 6.087 6.092 -0.005 -0.178
58 Zn 1 12.000 6.083 6.089 -0.006 -0.171
59 Zn 1 12.000 6.106 6.111 -0.004 -0.217
60 Zn 1 12.000 5.973 5.987 -0.014 0.040
61 O 2 6.000 2.913 2.914 -0.002 0.173
62 O 2 6.000 2.909 2.910 -0.002 0.181
63 O 2 6.000 2.902 2.905 -0.002 0.193
64 O 2 6.000 3.015 3.021 -0.005 -0.036
65 Zn 1 12.000 6.035 6.041 -0.006 -0.075
66 Zn 1 12.000 6.089 6.094 -0.005 -0.182
67 Zn 1 12.000 6.084 6.089 -0.005 -0.174
68 Zn 1 12.000 6.079 6.086 -0.006 -0.165
69 O 2 6.000 2.961 2.967 -0.007 0.072
70 O 2 6.000 2.901 2.902 -0.001 0.197
71 O 2 6.000 2.921 2.924 -0.002 0.155
72 O 2 6.000 2.905 2.907 -0.001 0.188
73 Zn 1 12.000 6.058 6.061 -0.003 -0.119
74 Zn 1 12.000 6.094 6.098 -0.004 -0.192
75 Zn 1 12.000 6.084 6.089 -0.005 -0.172
76 Zn 1 12.000 6.088 6.095 -0.006 -0.183
77 O 2 6.000 2.962 2.968 -0.006 0.070
78 O 2 6.000 2.901 2.902 -0.001 0.197
79 O 2 6.000 2.921 2.923 -0.002 0.156
80 O 2 6.000 2.905 2.906 -0.001 0.189
81 Zn 1 12.000 6.035 6.040 -0.005 -0.075
82 Zn 1 12.000 6.103 6.107 -0.004 -0.209
83 Zn 1 12.000 6.085 6.090 -0.005 -0.174
84 Zn 1 12.000 6.082 6.088 -0.006 -0.169
85 O 2 6.000 2.961 2.968 -0.006 0.071
86 O 2 6.000 2.898 2.899 -0.001 0.203
87 O 2 6.000 2.922 2.924 -0.002 0.153
88 O 2 6.000 2.905 2.906 -0.001 0.189
89 Zn 1 12.000 6.032 6.038 -0.006 -0.071
90 Zn 1 12.000 6.100 6.104 -0.004 -0.204
91 Zn 1 12.000 6.084 6.089 -0.005 -0.173
92 Zn 1 12.000 6.086 6.091 -0.005 -0.177
93 O 2 6.000 2.961 2.967 -0.006 0.072
94 O 2 6.000 2.898 2.900 -0.001 0.202
95 O 2 6.000 2.922 2.925 -0.002 0.153
96 O 2 6.000 2.903 2.905 -0.001 0.192
97 Zn 1 12.000 6.033 6.039 -0.006 -0.073
98 Zn 1 12.000 6.101 6.105 -0.004 -0.206
99 Zn 1 12.000 6.086 6.092 -0.006 -0.177
100 Zn 1 12.000 6.087 6.092 -0.005 -0.178
101 O 2 6.000 2.963 2.969 -0.005 0.068
102 O 2 6.000 2.897 2.899 -0.002 0.203
103 O 2 6.000 2.927 2.928 -0.001 0.145
104 O 2 6.000 2.904 2.906 -0.002 0.190
105 Zn 1 12.000 6.020 6.026 -0.006 -0.046
106 Zn 1 12.000 6.102 6.106 -0.004 -0.208
107 Zn 1 12.000 6.086 6.092 -0.006 -0.177
108 Zn 1 12.000 6.088 6.094 -0.005 -0.182
109 O 2 6.000 3.007 2.982 0.024 0.011
110 O 2 6.000 2.897 2.899 -0.002 0.203
111 O 2 6.000 2.924 2.925 -0.001 0.150
112 O 2 6.000 2.902 2.904 -0.002 0.194
113 Zn 1 12.000 6.036 6.042 -0.006 -0.078
114 Zn 1 12.000 6.102 6.106 -0.004 -0.208
115 Zn 1 12.000 6.085 6.090 -0.005 -0.176
116 Zn 1 12.000 6.087 6.092 -0.005 -0.180
117 O 2 6.000 2.960 2.966 -0.006 0.075
118 O 2 6.000 2.897 2.898 -0.001 0.205
119 O 2 6.000 2.921 2.923 -0.002 0.156
120 O 2 6.000 2.904 2.905 -0.002 0.191
121 Zn 1 12.000 6.033 6.039 -0.006 -0.071
122 Zn 1 12.000 6.102 6.105 -0.004 -0.207
123 Zn 1 12.000 6.085 6.090 -0.005 -0.175
124 Zn 1 12.000 6.087 6.092 -0.005 -0.178
125 O 2 6.000 2.962 2.968 -0.006 0.071
126 O 2 6.000 2.897 2.898 -0.001 0.205
127 O 2 6.000 2.922 2.924 -0.002 0.153
128 O 2 6.000 2.904 2.906 -0.001 0.190
129 H 3 1.000 0.376 0.369 0.007 0.255
130 C 4 4.000 2.029 2.027 0.002 -0.056
131 C 4 4.000 1.903 1.889 0.014 0.207
132 C 4 4.000 1.904 1.888 0.016 0.207
133 C 4 4.000 2.029 2.027 0.002 -0.056
134 C 4 4.000 2.027 2.027 0.000 -0.054
135 H 3 1.000 0.484 0.483 0.001 0.033
136 H 3 1.000 0.482 0.482 -0.000 0.036
137 H 3 1.000 0.481 0.482 -0.000 0.037
138 H 3 1.000 0.483 0.482 0.001 0.035
139 H 3 1.000 0.485 0.485 0.000 0.031
140 H 3 1.000 0.481 0.480 0.000 0.039
141 N 5 5.000 2.676 2.398 0.278 -0.074
142 O 2 6.000 3.307 3.144 0.162 -0.451
143 C 4 4.000 2.069 2.052 0.017 -0.120
144 H 3 1.000 0.475 0.474 0.001 0.051
145 H 3 1.000 0.481 0.478 0.004 0.041
146 H 3 1.000 0.482 0.481 0.001 0.037
147 C 4 4.000 2.053 2.050 0.003 -0.103
148 H 3 1.000 0.476 0.476 0.000 0.048
149 H 3 1.000 0.472 0.472 -0.000 0.056
150 H 3 1.000 0.469 0.467 0.001 0.064
151 C 4 4.000 2.069 2.052 0.017 -0.122
152 H 3 1.000 0.482 0.478 0.003 0.040
153 H 3 1.000 0.476 0.475 0.001 0.049
154 H 3 1.000 0.483 0.482 0.001 0.036
155 C 4 4.000 2.058 2.054 0.004 -0.112
156 H 3 1.000 0.477 0.477 -0.000 0.046
157 H 3 1.000 0.481 0.480 0.000 0.039
158 H 3 1.000 0.475 0.474 0.001 0.051
Total Charge 0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.88605441 -0.75088129 -0.74584053 -0.74425269
-0.74389277 -0.74106593 -0.74062670 -0.74027474
-0.73885478 -0.73704847 -0.73554356 -0.73359901
-0.73317191 -0.73315469 -0.73298445 -0.73178591
-0.72911963 -0.72893628 -0.72870049 -0.72847903
-0.72797661 -0.72782301 -0.72596191 -0.72575580
-0.72497255 -0.72396530 -0.72383149 -0.72310537
-0.72147453 -0.72140048 -0.71986979 -0.71924832
-0.71908597 -0.71849759 -0.71733605 -0.71676619
-0.71649613 -0.71589607 -0.71569622 -0.71505231
-0.71484510 -0.71438548 -0.71314943 -0.71293505
-0.71269592 -0.71133618 -0.70981332 -0.70965891
-0.70947629 -0.70883894 -0.70674522 -0.70546298
-0.70483521 -0.70255614 -0.70238728 -0.70168627
-0.70083964 -0.69930501 -0.66908262 -0.66814754
-0.66548308 -0.66534538 -0.66519729 -0.66506218
-0.66203058 -0.66161438 -0.64875528 -0.60885916
-0.56526662 -0.53355167 -0.52171046 -0.51836190
-0.45455878 -0.43944818 -0.39731928 -0.36139658
-0.33614797 -0.32726901 -0.32712060 -0.32635539
-0.32493693 -0.32318959 -0.32139249 -0.32085493
-0.32001166 -0.31996084 -0.31933682 -0.31911339
-0.31805567 -0.31788131 -0.31666815 -0.31428319
-0.31283533 -0.31164921 -0.31111999 -0.31038917
-0.30955971 -0.30901664 -0.30879798 -0.30779353
-0.30761300 -0.30726215 -0.30685377 -0.30630602
-0.30626661 -0.30607335 -0.30591163 -0.30567143
-0.30560159 -0.30538666 -0.30506880 -0.30489645
-0.30478790 -0.30470134 -0.30386893 -0.30343740
-0.30320602 -0.30306679 -0.30297079 -0.30219847
-0.30205140 -0.30192693 -0.30148962 -0.30135970
-0.30114510 -0.30106799 -0.30099583 -0.30086617
-0.30051240 -0.30017180 -0.30003142 -0.29985219
-0.29979696 -0.29957228 -0.29937983 -0.29922106
-0.29877404 -0.29870022 -0.29819171 -0.29810718
-0.29805926 -0.29799551 -0.29790976 -0.29767173
-0.29705296 -0.29684817 -0.29628781 -0.29611851
-0.29603615 -0.29580381 -0.29559799 -0.29552985
-0.29472754 -0.29443044 -0.29394417 -0.29365772
-0.29359199 -0.29344375 -0.29315744 -0.29309294
-0.29283504 -0.29243462 -0.29232526 -0.29208143
-0.29176763 -0.29145360 -0.29125202 -0.29111485
-0.29077602 -0.29077076 -0.29070180 -0.29069609
-0.29056125 -0.29047018 -0.28991547 -0.28986099
-0.28926106 -0.28919760 -0.28899305 -0.28875880
-0.28842830 -0.28831864 -0.28817787 -0.28792576
-0.28725672 -0.28717257 -0.28701034 -0.28685010
-0.28664507 -0.28631752 -0.28626016 -0.28616327
-0.28602895 -0.28571723 -0.28549686 -0.28542158
-0.28538688 -0.28526770 -0.28519927 -0.28514773
-0.28493895 -0.28472519 -0.28456116 -0.28417397
-0.28409336 -0.28399674 -0.28394232 -0.28352646
-0.28343888 -0.28321089 -0.28301800 -0.28236977
-0.28219465 -0.28202773 -0.28196191 -0.28182265
-0.28178621 -0.28169847 -0.28156463 -0.28145283
-0.28125627 -0.28116794 -0.28105854 -0.28099371
-0.28076250 -0.28011372 -0.28002225 -0.27937111
-0.27914857 -0.27898313 -0.27877704 -0.27850386
-0.27831052 -0.27820179 -0.27795272 -0.27790596
-0.27789136 -0.27783140 -0.27779421 -0.27772552
-0.27764836 -0.27760099 -0.27759372 -0.27752062
-0.27732492 -0.27719544 -0.27707882 -0.27636220
-0.27633445 -0.27609793 -0.27603719 -0.27530926
-0.27511588 -0.27492836 -0.27458720 -0.27358613
-0.27323841 -0.27305213 -0.27250211 -0.27246257
-0.27214068 -0.27179791 -0.27138805 -0.27122606
-0.27096776 -0.27067264 -0.27040128 -0.27030553
-0.27009716 -0.27004427 -0.26939468 -0.26925828
-0.26871634 -0.26856783 -0.26831709 -0.26819910
-0.26743493 -0.26733532 -0.26717589 -0.26695898
-0.26662268 -0.26607023 -0.26591052 -0.26571773
-0.26555650 -0.26525282 -0.26472098 -0.26416414
-0.26404070 -0.26358180 -0.26332350 -0.26311564
-0.26301785 -0.26287883 -0.26279105 -0.26269026
-0.26227409 -0.26218032 -0.26175343 -0.26141136
-0.26124927 -0.26121025 -0.26078494 -0.26037416
-0.25977800 -0.25964047 -0.25963446 -0.25943041
-0.25936283 -0.25916945 -0.25895705 -0.25885152
-0.25840576 -0.25831642 -0.25830887 -0.25800742
-0.25792329 -0.25778320 -0.25764107 -0.25693636
-0.25673466 -0.25629829 -0.25622634 -0.25573619
-0.25564114 -0.25541371 -0.25516748 -0.25507721
-0.25467299 -0.25454147 -0.25437292 -0.25413694
-0.25385482 -0.25347879 -0.25343981 -0.25302301
-0.25287117 -0.25265678 -0.25248184 -0.25232083
-0.25216799 -0.25210027 -0.25179528 -0.25141053
-0.25125212 -0.25117748 -0.25107448 -0.25083112
-0.25077522 -0.25061363 -0.25050990 -0.25047819
-0.25034779 -0.25024345 -0.25016976 -0.24966003
-0.24959554 -0.24939847 -0.24918202 -0.24913288
-0.24891262 -0.24876973 -0.24851296 -0.24846364
-0.24813240 -0.24797136 -0.24785710 -0.24772074
-0.24760007 -0.24645728 -0.24636904 -0.24598423
-0.24577457 -0.24571306 -0.24548284 -0.24523527
-0.24493128 -0.24487938 -0.24458366 -0.24447643
-0.24438406 -0.24406139 -0.24384397 -0.24361714
-0.24352877 -0.24305727 -0.24267928 -0.24234263
-0.24210935 -0.24154049 -0.24150041 -0.24140172
-0.24118315 -0.24115218 -0.23919852 -0.23909960
-0.23851612 -0.23835476 -0.23754249 -0.23741466
-0.23655378 -0.23620595 -0.23553323 -0.23540856
-0.23528152 -0.23517937 -0.23463130 -0.23458998
-0.23380239 -0.23354519 -0.23313283 -0.23289808
-0.23254554 -0.23230015 -0.23217919 -0.23169557
-0.23095868 -0.23044718 -0.22910276 -0.22811330
-0.22671602 -0.22646458 -0.22636233 -0.22521167
-0.22501286 -0.22452171 -0.22420939 -0.22297570
-0.22291227 -0.22203719 -0.22164958 -0.21973012
-0.21944691 -0.21925670 -0.21763273 -0.21741669
-0.21724594 -0.21691614 -0.21641269 -0.21629737
-0.21608921 -0.21365932 -0.21300886 -0.21019302
-0.20987506 -0.20914529 -0.20687923 -0.20566865
-0.20533943 -0.20517979 -0.20480867 -0.20430476
-0.20332435 -0.20271633 -0.20120624 -0.20049007
-0.20036815 -0.19983954 -0.19834455 -0.19659808
-0.19645405 -0.19636361 -0.19612347 -0.19479504
-0.19395761 -0.19316277 -0.19292203 -0.19147099
-0.19081935 -0.18941720 -0.18929109 -0.18824034
-0.18575721 -0.18548083 -0.18515087 -0.18503675
-0.18482643 -0.18470691 -0.18295401 -0.18276095
-0.18246789 -0.18206037 -0.17965560 -0.17922162
-0.17917665 -0.17647117 -0.17634746 -0.17584488
-0.17468357 -0.17436288 -0.17398273 -0.17200417
-0.17164749 -0.17092773 -0.17051776 -0.16848119
-0.16771505 -0.16701308 -0.16645426 -0.16546331
-0.16502022 -0.16419833 -0.16151338 -0.16062144
-0.16024168 -0.15757372 -0.15726705 -0.15713497
-0.15633239 -0.15448142 -0.15441387 -0.15346888
-0.15333284 -0.15142642 -0.15048412 -0.14989616
-0.14964821 -0.14940167 -0.14699283 -0.14626788
-0.14601021 -0.14593208 -0.14412900 -0.14382558
-0.14342156 -0.14290300 -0.14265025 -0.14257108
-0.14196806 -0.14186547 -0.14159662 -0.14080004
-0.14075491 -0.14031742 -0.13996211 -0.13960192
-0.13923931 -0.13893550 -0.13823641 -0.13822915
-0.13785064 -0.13766072 -0.13714531 -0.13680621
-0.13674117 -0.13640778 -0.13529518 -0.13504705
-0.13477419 -0.13420698 -0.13365054 -0.13330817
-0.13308682 -0.13275770 -0.13196791 -0.13156741
-0.13112294 -0.13069461 -0.12980389 -0.12969498
-0.12939393 -0.12718399 -0.12685611 -0.12652261
-0.12549194 -0.12517862 -0.12402708 -0.12368572
-0.12274116 -0.12232626 -0.12168048 -0.12073688
-0.12016847 -0.12009841 -0.11896055 -0.11818872
-0.11735233 -0.11666380 -0.11573242 -0.11555201
-0.11550223 -0.11398173 -0.11391137 -0.11174708
-0.11148820 -0.10883362 -0.10823436 -0.10817689
-0.10760423 -0.10750825 -0.10613730 -0.10445270
-0.10428366 -0.10212528 -0.10206249 -0.10201574
-0.09629117 -0.09509146 -0.09442430 -0.09309223
-0.09056302 -0.09049460 -0.08919150 -0.08915400
-0.08873066 -0.08704705 -0.08668429 -0.08110856
-0.07509194
Fermi Energy [eV] : -2.043356
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.87736367 -0.75073313 -0.74592057 -0.74400817
-0.74394631 -0.74113793 -0.74054272 -0.73967190
-0.73842209 -0.73711789 -0.73560321 -0.73368478
-0.73327511 -0.73324864 -0.73308119 -0.73186166
-0.72921658 -0.72903415 -0.72880848 -0.72858721
-0.72804795 -0.72789529 -0.72604153 -0.72582788
-0.72507632 -0.72403300 -0.72393655 -0.72319082
-0.72155974 -0.72149494 -0.71992185 -0.71933124
-0.71916614 -0.71860853 -0.71738193 -0.71685917
-0.71657947 -0.71598325 -0.71580711 -0.71516760
-0.71492274 -0.71449424 -0.71323057 -0.71301667
-0.71282230 -0.71142050 -0.70989384 -0.70974026
-0.70955567 -0.70891910 -0.70706235 -0.70580960
-0.70516421 -0.70291497 -0.70276072 -0.70129011
-0.69968565 -0.69781410 -0.66938362 -0.66844508
-0.66578745 -0.66565035 -0.66549849 -0.66536433
-0.66233886 -0.66192101 -0.64799725 -0.60623060
-0.56110544 -0.53272510 -0.52100368 -0.51816433
-0.45356517 -0.43786211 -0.39488131 -0.35872835
-0.33513436 -0.32731011 -0.32720864 -0.32609031
-0.32439058 -0.32148298 -0.32116332 -0.32026504
-0.32008677 -0.31953320 -0.31939781 -0.31818040
-0.31793892 -0.31675207 -0.31603441 -0.31428411
-0.31269868 -0.31177607 -0.31117957 -0.31040592
-0.30941859 -0.30910695 -0.30854950 -0.30788288
-0.30768311 -0.30703147 -0.30665671 -0.30639965
-0.30634729 -0.30616137 -0.30598792 -0.30576447
-0.30561160 -0.30548883 -0.30513566 -0.30497734
-0.30487174 -0.30405660 -0.30367745 -0.30351702
-0.30326005 -0.30311812 -0.30307319 -0.30226048
-0.30215224 -0.30183245 -0.30156403 -0.30126795
-0.30118313 -0.30113538 -0.30108405 -0.30083123
-0.30032756 -0.30022124 -0.30008345 -0.29988866
-0.29985393 -0.29955203 -0.29943333 -0.29928820
-0.29887023 -0.29880104 -0.29828784 -0.29819297
-0.29811180 -0.29807753 -0.29799348 -0.29773205
-0.29710843 -0.29692080 -0.29636145 -0.29619088
-0.29611831 -0.29585777 -0.29565615 -0.29559252
-0.29475249 -0.29448364 -0.29392150 -0.29372520
-0.29365412 -0.29349072 -0.29314862 -0.29304327
-0.29273295 -0.29238024 -0.29220598 -0.29210312
-0.29178045 -0.29148921 -0.29131119 -0.29109531
-0.29085903 -0.29077709 -0.29076580 -0.29069815
-0.29061381 -0.29054261 -0.28996083 -0.28989471
-0.28930232 -0.28923891 -0.28901922 -0.28878831
-0.28848694 -0.28830981 -0.28821989 -0.28797530
-0.28731775 -0.28723597 -0.28706327 -0.28689097
-0.28669782 -0.28638086 -0.28631747 -0.28627830
-0.28608362 -0.28575234 -0.28557331 -0.28550052
-0.28544900 -0.28533947 -0.28523580 -0.28519056
-0.28499118 -0.28475747 -0.28456241 -0.28421407
-0.28414944 -0.28405397 -0.28398780 -0.28355370
-0.28337497 -0.28322798 -0.28304586 -0.28241417
-0.28221934 -0.28212194 -0.28201650 -0.28187612
-0.28183183 -0.28175879 -0.28160753 -0.28150657
-0.28133083 -0.28123850 -0.28110327 -0.28107786
-0.28081727 -0.28017597 -0.28007803 -0.27942848
-0.27920181 -0.27903274 -0.27883693 -0.27842151
-0.27836966 -0.27821709 -0.27801586 -0.27796111
-0.27793120 -0.27788941 -0.27786730 -0.27777320
-0.27771976 -0.27767624 -0.27763318 -0.27758581
-0.27735770 -0.27713914 -0.27663243 -0.27640172
-0.27638236 -0.27615598 -0.27594542 -0.27534428
-0.27515504 -0.27499350 -0.27465355 -0.27356722
-0.27327700 -0.27310706 -0.27251169 -0.27249348
-0.27219914 -0.27185033 -0.27137684 -0.27127333
-0.27093094 -0.27072254 -0.27045615 -0.27033350
-0.27015179 -0.27009096 -0.26929711 -0.26917269
-0.26875685 -0.26861291 -0.26835238 -0.26813530
-0.26747995 -0.26740689 -0.26719257 -0.26667169
-0.26659228 -0.26611820 -0.26593493 -0.26578102
-0.26561609 -0.26531419 -0.26475245 -0.26416490
-0.26408772 -0.26361422 -0.26334711 -0.26311689
-0.26301031 -0.26294194 -0.26281629 -0.26246593
-0.26222941 -0.26182184 -0.26178049 -0.26145605
-0.26128956 -0.26102144 -0.26081160 -0.26026752
-0.25983047 -0.25970131 -0.25969426 -0.25947936
-0.25938465 -0.25922019 -0.25899819 -0.25889343
-0.25844968 -0.25836522 -0.25822580 -0.25797354
-0.25794761 -0.25783003 -0.25768808 -0.25695640
-0.25680202 -0.25634621 -0.25626698 -0.25579194
-0.25566960 -0.25547248 -0.25521349 -0.25512016
-0.25471804 -0.25454798 -0.25442942 -0.25420495
-0.25390221 -0.25351835 -0.25347934 -0.25305832
-0.25271095 -0.25267855 -0.25251736 -0.25235698
-0.25213936 -0.25184125 -0.25149605 -0.25143978
-0.25127921 -0.25111486 -0.25102267 -0.25086718
-0.25082485 -0.25064627 -0.25053352 -0.25038657
-0.25027847 -0.25021788 -0.25016463 -0.24964821
-0.24960239 -0.24938729 -0.24921652 -0.24917255
-0.24894615 -0.24879909 -0.24854511 -0.24850296
-0.24817590 -0.24799760 -0.24780388 -0.24766824
-0.24689528 -0.24649078 -0.24642178 -0.24602959
-0.24581993 -0.24576247 -0.24553896 -0.24526627
-0.24497056 -0.24493100 -0.24463907 -0.24451988
-0.24442143 -0.24411570 -0.24388833 -0.24367120
-0.24358277 -0.24309202 -0.24242558 -0.24238242
-0.24205109 -0.24155454 -0.24151742 -0.24128487
-0.24122065 -0.24044669 -0.23925038 -0.23914052
-0.23856196 -0.23819954 -0.23759851 -0.23748226
-0.23661189 -0.23618690 -0.23547924 -0.23545421
-0.23532925 -0.23521309 -0.23465465 -0.23462051
-0.23379184 -0.23356081 -0.23318528 -0.23294413
-0.23222183 -0.23220667 -0.23172669 -0.23167482
-0.23086122 -0.23046431 -0.22854941 -0.22799040
-0.22656996 -0.22644607 -0.22638718 -0.22526018
-0.22507292 -0.22452387 -0.22334794 -0.22306416
-0.22301654 -0.22172987 -0.22165047 -0.21979648
-0.21941408 -0.21915932 -0.21773435 -0.21740329
-0.21720552 -0.21693842 -0.21652456 -0.21623499
-0.21596756 -0.21373416 -0.21278525 -0.21027409
-0.20996790 -0.20775861 -0.20693639 -0.20576020
-0.20541149 -0.20525547 -0.20484832 -0.20439739
-0.20326798 -0.20280553 -0.20125896 -0.20059095
-0.20037994 -0.19976474 -0.19779723 -0.19661904
-0.19647163 -0.19644361 -0.19608261 -0.19450402
-0.19407802 -0.19309891 -0.19275457 -0.19146310
-0.19054250 -0.18952618 -0.18931622 -0.18811280
-0.18562141 -0.18536719 -0.18515220 -0.18513675
-0.18494049 -0.18477353 -0.18291359 -0.18285049
-0.18217785 -0.18180281 -0.17960812 -0.17931769
-0.17927071 -0.17658000 -0.17637161 -0.17594903
-0.17467731 -0.17441751 -0.17409240 -0.17208737
-0.17169498 -0.17062420 -0.17000300 -0.16859493
-0.16771378 -0.16689863 -0.16656730 -0.16553500
-0.16443661 -0.16420285 -0.16152473 -0.16064091
-0.16032591 -0.15767642 -0.15732094 -0.15675086
-0.15642537 -0.15462847 -0.15451466 -0.15358926
-0.15346740 -0.15086632 -0.15057138 -0.14991707
-0.14969973 -0.14944016 -0.14707623 -0.14637095
-0.14608574 -0.14604527 -0.14416440 -0.14392561
-0.14346380 -0.14298764 -0.14273415 -0.14258714
-0.14204819 -0.14190866 -0.14168053 -0.14089067
-0.14085535 -0.14040495 -0.14006146 -0.13966308
-0.13931959 -0.13905655 -0.13833154 -0.13825302
-0.13792672 -0.13774357 -0.13720400 -0.13688054
-0.13680046 -0.13648706 -0.13517075 -0.13514422
-0.13468815 -0.13398690 -0.13347728 -0.13320125
-0.13283707 -0.13272692 -0.13176214 -0.13126711
-0.13105104 -0.13068109 -0.12990308 -0.12976660
-0.12948884 -0.12729414 -0.12694429 -0.12662857
-0.12555975 -0.12528068 -0.12414884 -0.12381437
-0.12308311 -0.12245010 -0.12187830 -0.12101814
-0.12033842 -0.12026903 -0.11906749 -0.11840187
-0.11745940 -0.11673398 -0.11579549 -0.11570802
-0.11557226 -0.11409949 -0.11402909 -0.11211037
-0.11164506 -0.10914976 -0.10854752 -0.10850047
-0.10770373 -0.10760638 -0.10620788 -0.10456005
-0.10439571 -0.10239491 -0.10216304 -0.10214957
-0.09644975 -0.09558561 -0.09495439 -0.09316634
-0.09096064 -0.09089077 -0.08963522 -0.08959244
-0.08903132 -0.08702039 -0.08122851 -0.07520054
-0.05891881
Fermi Energy [eV] : -1.603262
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 131 iterations
-0.05757587
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 143 iterations
-0.05727737
HOMO - LUMO gap [eV] : 0.476636
HOMO - LUMO gap [eV] : 0.044666
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4989.907449630612064
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 5 x 1 x 1 380 0.0% 100.0% 0.0%
flops 13 x 1 x 1 3900 0.0% 100.0% 0.0%
flops 25 x 1 x 1 6400 0.0% 100.0% 0.0%
flops 129 x 1 x 129 266256 0.0% 100.0% 0.0%
flops 1 x 1 x 669 714492 0.0% 100.0% 0.0%
flops 160 x 1 x 129 990720 0.0% 100.0% 0.0%
flops 129 x 1 x 160 990720 0.0% 100.0% 0.0%
flops 129 x 1 x 669 1380816 0.0% 100.0% 0.0%
flops 669 x 1 x 129 1380816 0.0% 100.0% 0.0%
flops 1 x 1 x 667 2137068 0.0% 100.0% 0.0%
flops 667 x 1 x 129 4130064 0.0% 100.0% 0.0%
flops 129 x 1 x 667 4130064 0.0% 100.0% 0.0%
flops 130 x 1 x 130 4664400 0.0% 100.0% 0.0%
flops 5 x 5 x 129 4902000 0.0% 100.0% 0.0%
flops 5 x 32 x 32 7393280 0.0% 100.0% 0.0%
flops 129 x 129 x 129 8586756 100.0% 0.0% 0.0%
flops 5 x 1 x 5 10559250 0.0% 100.0% 0.0%
flops 160 x 1 x 130 17222400 0.0% 100.0% 0.0%
flops 130 x 1 x 160 17222400 0.0% 100.0% 0.0%
flops 5 x 5 x 160 18240000 0.0% 100.0% 0.0%
flops 130 x 1 x 669 24003720 0.0% 100.0% 0.0%
flops 669 x 1 x 130 24003720 0.0% 100.0% 0.0%
flops 13 x 5 x 129 28643160 0.0% 100.0% 0.0%
flops 5 x 13 x 129 29246880 0.0% 100.0% 0.0%
flops 129 x 129 x 160 31950720 100.0% 0.0% 0.0%
flops 129 x 160 x 129 31950720 100.0% 0.0% 0.0%
flops 160 x 129 x 129 31950720 100.0% 0.0% 0.0%
flops 25 x 5 x 129 62565000 0.0% 100.0% 0.0%
flops 5 x 25 x 129 63468000 0.0% 100.0% 0.0%
flops 5 x 1 x 13 65631150 0.0% 100.0% 0.0%
flops 13 x 1 x 5 65631150 0.0% 100.0% 0.0%
flops 160 x 1 x 160 67276800 0.0% 100.0% 0.0%
flops 667 x 1 x 130 71795880 0.0% 100.0% 0.0%
flops 130 x 1 x 667 71795880 0.0% 100.0% 0.0%
flops 13 x 32 x 32 75878400 0.0% 100.0% 0.0%
flops 160 x 1 x 669 93767040 0.0% 100.0% 0.0%
flops 669 x 1 x 160 93767040 0.0% 100.0% 0.0%
flops 13 x 5 x 160 106579200 0.0% 100.0% 0.0%
flops 5 x 13 x 160 108825600 0.0% 100.0% 0.0%
flops 160 x 160 x 129 118886400 100.0% 0.0% 0.0%
flops 129 x 160 x 160 118886400 100.0% 0.0% 0.0%
flops 160 x 129 x 160 118886400 100.0% 0.0% 0.0%
flops 25 x 32 x 32 124518400 0.0% 100.0% 0.0%
flops 5 x 1 x 25 142886250 0.0% 100.0% 0.0%
flops 25 x 1 x 5 142886250 0.0% 100.0% 0.0%
flops 130 x 130 x 669 180897600 100.0% 0.0% 0.0%
flops 669 x 129 x 129 222656580 100.0% 0.0% 0.0%
flops 25 x 5 x 160 232800000 0.0% 100.0% 0.0%
flops 5 x 25 x 160 236160000 0.0% 100.0% 0.0%
flops 160 x 1 x 667 280460160 0.0% 100.0% 0.0%
flops 667 x 1 x 160 280460160 0.0% 100.0% 0.0%
flops 5 x 32 x 5 296308800 0.0% 100.0% 0.0%
flops 13 x 13 x 129 394336488 0.0% 100.0% 0.0%
flops 129 x 129 x 669 400781844 100.0% 0.0% 0.0%
flops 160 x 160 x 160 442368000 100.0% 0.0% 0.0%
flops 130 x 130 x 667 541070400 100.0% 0.0% 0.0%
flops 667 x 129 x 129 665972820 100.0% 0.0% 0.0%
flops 130 x 160 x 669 667929600 100.0% 0.0% 0.0%
flops 160 x 130 x 669 667929600 100.0% 0.0% 0.0%
flops 13 x 25 x 129 771755400 0.0% 100.0% 0.0%
flops 25 x 13 x 129 774103200 0.0% 100.0% 0.0%
flops 669 x 129 x 160 828489600 100.0% 0.0% 0.0%
flops 669 x 160 x 129 828489600 100.0% 0.0% 0.0%
flops 13 x 1 x 13 879305310 0.0% 100.0% 0.0%
flops 669 x 129 x 669 923765904 100.0% 0.0% 0.0%
flops 129 x 129 x 667 1198751076 100.0% 0.0% 0.0%
flops 25 x 25 x 129 1341600000 0.0% 100.0% 0.0%
flops 13 x 13 x 160 1467298560 0.0% 100.0% 0.0%
flops 129 x 160 x 669 1491281280 100.0% 0.0% 0.0%
flops 160 x 129 x 669 1491281280 100.0% 0.0% 0.0%
flops 25 x 1 x 13 1752572250 0.0% 100.0% 0.0%
flops 13 x 1 x 25 1752572250 0.0% 100.0% 0.0%
flops 5 x 32 x 13 1841711040 0.0% 100.0% 0.0%
flops 13 x 32 x 5 1841711040 0.0% 100.0% 0.0%
flops 130 x 160 x 667 1997798400 100.0% 0.0% 0.0%
flops 160 x 130 x 667 1997798400 100.0% 0.0% 0.0%
flops 667 x 160 x 129 2478038400 100.0% 0.0% 0.0%
flops 667 x 129 x 160 2478038400 100.0% 0.0% 0.0%
flops 669 x 129 x 667 2763012816 100.0% 0.0% 0.0%
flops 667 x 129 x 669 2763012816 100.0% 0.0% 0.0%
flops 13 x 25 x 160 2871648000 0.0% 100.0% 0.0%
flops 25 x 13 x 160 2880384000 0.0% 100.0% 0.0%
flops 25 x 1 x 25 2995200000 0.0% 100.0% 0.0%
flops 669 x 160 x 160 3082752000 100.0% 0.0% 0.0%
flops 669 x 160 x 669 3437268480 100.0% 0.0% 0.0%
flops 5 x 32 x 25 4009608000 0.0% 100.0% 0.0%
flops 25 x 32 x 5 4009608000 0.0% 100.0% 0.0%
flops 129 x 160 x 667 4460469120 100.0% 0.0% 0.0%
flops 160 x 129 x 667 4460469120 100.0% 0.0% 0.0%
flops 25 x 25 x 160 4992000000 0.0% 100.0% 0.0%
flops 160 x 160 x 669 8015155200 100.0% 0.0% 0.0%
flops 667 x 129 x 667 8264258064 100.0% 0.0% 0.0%
flops 667 x 160 x 160 9220608000 100.0% 0.0% 0.0%
flops 667 x 160 x 669 10280977920 100.0% 0.0% 0.0%
flops 669 x 160 x 667 10280977920 100.0% 0.0% 0.0%
flops 160 x 160 x 667 23973580800 100.0% 0.0% 0.0%
flops 13 x 32 x 13 24674659776 0.0% 100.0% 0.0%
flops 667 x 160 x 667 30750727680 100.0% 0.0% 0.0%
flops 25 x 32 x 13 49179873600 0.0% 100.0% 0.0%
flops 13 x 32 x 25 49179873600 0.0% 100.0% 0.0%
flops 25 x 32 x 25 84049920000 0.0% 100.0% 0.0%
flops total 386.267544E+09 36.7% 63.3% 0.0%
flops max/rank 27.115683E+09 34.9% 65.1% 0.0%
matmuls inhomo. stacks 4689 100.0% 0.0% 0.0%
matmuls total 24137373 0.0% 100.0% 0.0%
number of processed stacks 125905 6.1% 93.9% 0.0%
average stack size 1.0 204.0 0.0
marketing flops 427.823628E+09
-------------------------------------------------------------------------------
max memory usage/rank 1.067938E+09
# max total images/rank 1
# MPI messages exchanged 369024
# MPI messages filtered 0
MPI messages size (elements):
total size 14.030514E+09
min size 0.000000E+00
max size 447.561000E+03
average size 38.020602E+03
MPI breakdown and total messages size (bytes):
size <= 128 279048 86832
128 < size <= 8192 34656 170626176
8192 < size <= 32768 0 0
32768 < size <= 131072 24 933936
131072 < size <= 4194304 55296 112073470128
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1019
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 563786 cutoff [a.u.] 425.00
count for grid 2: 363870 cutoff [a.u.] 141.67
count for grid 3: 257027 cutoff [a.u.] 47.22
count for grid 4: 133392 cutoff [a.u.] 15.74
total gridlevel count : 1318075
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 5 0.000
MP_Bcast 2394 0.135 306710. 5447.30
MP_Allreduce 10009 3.999 247. 0.62
MP_Sync 92 0.001
MP_Alltoall 11967 5.337 311481. 698.40
MP_ISendRecv 180 0.002 343296. 25525.53
MP_Wait 185030 22.815
MP_comm_split 88 0.009
MP_ISend 61748 0.254 123756. 30045.35
MP_IRecv 61748 0.114 123372. 66597.41
MP_Recv 36 0.009 683520. 2636.50
MP_Memory 155892 1.150
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 4.0 (Development Version), the CP2K developers group (2016).
CP2K is freely available from https://www.cp2k.org/ .
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
http://dx.doi.org/10.1063/1.2770708
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Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
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VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
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mixed Gaussian and plane waves approach.
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- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.141 0.146 136.147 136.148
qs_energies 1 2.0 0.000 0.000 133.833 133.833
dbcsr_mm_cannon_multiply 3844 7.9 2.489 3.693 63.131 63.591
scf_post_calculation_gpw 1 3.0 0.000 0.000 62.529 62.537
make_lumo 1 4.0 0.002 0.003 57.303 57.304
ot_eigensolver 2 5.0 0.017 0.028 57.152 57.153
scf_env_do_scf 1 3.0 0.000 0.000 57.021 57.023
cannon_multiply_low 3844 8.9 1.242 3.799 42.094 44.777
init_scf_loop 1 4.0 0.000 0.000 42.612 42.613
qs_ks_update_qs_env 2 5.0 0.000 0.000 28.184 28.187
rebuild_ks_matrix 1 6.0 0.000 0.000 28.173 28.178
qs_ks_build_kohn_sham_matrix 1 7.0 0.004 0.017 28.173 28.178
cannon_multiply_low_metrocomm3 15376 9.9 23.100 28.126 23.100 28.126
pw_transfer 46 9.3 0.010 0.013 23.726 24.400
fft_wrap_pw1pw2 44 10.3 0.002 0.002 23.555 24.232
fft_wrap_pw1pw2_430 26 11.5 3.031 3.231 22.534 23.034
qs_rho_update_rho 2 5.0 0.000 0.000 20.006 20.012
calculate_rho_elec 4 6.0 8.367 9.157 20.006 20.012
fft3d_ps 44 12.3 9.547 9.881 16.721 18.028
dbcsr_make_images 7688 8.9 0.013 0.014 16.488 16.978
make_images 7688 9.9 0.786 0.815 16.475 16.966
qs_vxc_create 1 8.0 0.000 0.000 16.568 16.573
xc_vxc_pw_create 1 9.0 0.447 0.533 16.567 16.573
cannon_multiply_low_multrec 15376 9.9 7.934 15.735 10.333 16.158
scf_env_do_scf_inner_loop 1 4.0 0.000 0.000 14.378 14.386
prepare_preconditioner 1 5.0 0.000 0.000 13.963 13.975
make_preconditioner 2 6.0 0.000 0.000 12.929 12.939
ot_mini 275 6.0 0.002 0.002 12.900 12.905
make_full_all 2 7.0 0.005 0.009 11.904 11.928
density_rs2pw 4 7.0 0.000 0.001 10.972 11.895
qs_ot_get_derivative 140 7.0 0.004 0.007 11.606 11.632
init_scf_run 1 3.0 0.000 0.000 10.946 10.947
scf_env_initial_rho_setup 1 4.0 0.000 0.000 10.946 10.947
rs_pw_transfer 28 8.7 0.001 0.002 8.442 9.707
sum_up_and_integrate 1 8.0 0.060 0.064 9.515 9.521
integrate_v_rspace 2 9.0 4.687 4.960 9.455 9.460
make_images_data 7688 10.9 0.343 0.818 7.978 8.614
hybrid_alltoall_any 7688 11.9 7.635 8.463 7.635 8.463
xc_rho_set_and_dset_create 1 10.0 0.236 0.241 8.227 8.327
cp_fm_syevd 90 8.8 0.226 0.687 6.020 6.024
cp_fm_syevd_base 90 9.6 5.792 5.951 5.792 5.951
make_images_pack 7688 10.9 4.827 5.366 4.869 5.409
buffer_matrices_ensure_size 7688 9.9 4.900 5.186 4.900 5.186
rs_pw_transfer_RS2PW_430 6 8.5 3.587 4.795 3.587 4.795
potential_pw2rs 2 10.0 0.003 0.006 4.404 4.411
yz_to_x 25 12.6 3.394 4.367 3.394 4.367
write_available_results 1 4.0 0.000 0.000 4.291 4.298
x_to_yz 19 14.1 3.764 4.012 3.764 4.012
qs_scf_new_mos 1 5.0 0.000 0.000 4.004 4.006
qs_scf_loop_do_ot 1 6.0 0.000 0.000 4.004 4.006
write_mo_free_results 1 5.0 0.084 0.087 3.846 3.848
ot_scf_mini 1 7.0 0.000 0.000 3.817 3.819
cannon_multiply_low_metrocomm1 15376 9.9 1.285 3.713 1.285 3.713
rs_pw_transfer_PW2RS_430 4 10.0 3.389 3.477 3.608 3.699
dbcsr_mm_multrec_finalize 3844 10.9 0.122 0.223 2.399 3.534
qs_ot_get_p 286 6.0 0.004 0.006 3.024 3.413
dbcsr_mm_sched_finalize 3844 11.9 2.277 3.390 2.277 3.390
qs_energies_init_hamiltonians 1 3.0 0.000 0.000 3.315 3.315
qs_ot_get_derivative_taylor 102 8.0 0.008 0.009 2.743 2.748
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2017-04-10 13:50:23.794
***** ** *** *** ** PROGRAM RAN ON compute-1-12.local
** **** ****** PROGRAM RAN BY ghoshs
***** ** ** ** ** PROGRAM PROCESS ID 37247
**** ** ******* ** PROGRAM STOPPED IN /state/partition1/ghoshs/2074381
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