!====================================================!
! Input for calculation with the ONETEP program      !
!====================================================!

task                   : GEOMETRYOPTIMIZATION
cutoff_energy          : 700.0 eV
read_denskern          : F
write_denskern         : F
read_tightbox_ngwfs    : F
write_tightbox_ngwfs   : T
write_converged_dkngwfs: T

penparam               : 8
minit_lnv              : 4
maxit_lnv              : 8
maxit_ngwf_cg          : 40
ngwf_cg_max_step       : 6.0
lnv_cg_max_step        : 5.0

geom_disp_tol          : 1e-2 bohr
geom_force_tol         : 2e-3 "ha/bohr"
geom_maxiter           : 30

%block species
H  H  1  1  6.75
C  C  6  4  6.75
O  O  8  4  6.75
%endblock species

%block species_pot
H   H.recpot
C   C.recpot
O   O.recpot
%endblock species_pot

%block lattice_cart
bohr
   30.5000000   0.0000000   0.0000000
    0.0000000  30.5000000   0.0000000
    0.0000000   0.0000000  20.5000000
%endblock lattice_cart

%block positions_abs
bohr
H    14.985058    16.384663     9.231297
H    19.498744    15.380493     9.406463
H    18.370865    13.170266    14.608989
H    21.276122    17.880019    13.007941
H    16.413876    17.114536    16.025690
H    19.039359    20.901710    17.143331
H    16.000868    21.645340    15.828565
H    16.323449    11.337594    10.739801
H    21.664684    11.470933    11.976124
H    22.582845    15.376260    16.559602
H    18.307449    21.846195    11.936943
H    11.205900    10.547137    11.233791
H    12.362220    12.323748     8.586851
H     8.214025    13.888101    14.085607
H    11.903337    18.041243    15.592762
H     7.565188    18.429619    11.857892
H    12.693239    21.013937    12.078668
H     9.884097    22.248778    13.507936
H     8.242227    14.141392     8.644552
H    13.140163    13.433954    16.023283
H     8.296224    17.328223    18.101864
H     8.237915    22.492995     9.467789
C    15.852820    15.926496    11.066217
C    18.256442    14.408229    10.766998
C    19.601738    14.214596    13.255941
C    20.070329    16.781532    14.332654
C    17.583979    18.137173    14.617429
C    17.890765    20.837580    15.410029
C    10.968218    12.316419    10.159565
C    11.539777    14.518578    11.856648
C    10.159241    14.598264    14.362418
C    10.028204    17.407909    14.869609
C     9.619430    18.472690    12.269629
C    10.614314    21.085607    11.925567
O    14.192007    14.409605    12.494321
O    17.768934    11.988971     9.766135
O    21.947077    12.986925    13.008497
O    21.206225    16.606049    16.729874
O    16.297654    18.252019    12.239495
O    19.149284    22.240842    13.542065
O     8.473851    12.420763     9.302305
O    11.309397    13.171959    16.256705
O     8.067961    18.170719    16.470418
O    10.867367    16.722244    10.583181
O    10.048787    22.144991     9.552766
%endblock positions_abs