Ther err'Error: check point parameters and symmetry options in INPUT file'

Error: check point parameters and symmetry options in INPUT file

my *.input is as follows :

# Task parameters

Calculate                     optimize

Opt_energy_convergence        1.0000e-005

Opt_gradient_convergence      2.0000e-003 A

Opt_displacement_convergence  5.0000e-003 A

Opt_iterations                200

Opt_max_displacement          0.3000 A

Symmetry                      off

Max_memory                    14000

# Electronic parameters

Spin_polarization             unrestricted

Charge                        0

Basis                         dnp

Pseudopotential               none

Functional                    pbe

Aux_density                   octupole

Integration_grid              fine

Occupation                    thermal 0.0050

Cutoff_Global                 4.1000 angstrom

Scf_density_convergence       1.0000e-006

Scf_charge_mixing             0.2000

Scf_spin_mixing               0.5000

Scf_iterations                200

Scf_diis                      6 pulay

# Kpoint definition file (intervals/offset):

Kpoints                       file     2 2 1 0.0000 0.0000 0.0000

B-N-1.0.kpoints

# Calculated properties

and my *.car  as follows :

!BIOSYM archive 3

PBC=ON

!DATE     Dec 29 10:22:03 2011

PBC   15.0984   15.0984   16.0000   90.0000   90.0000  120.0000

B        0.073309466    1.407272549    8.036870225 XXXX 1      xx      B   0.000

N        1.316053298    0.701176244    8.052024665 XXXX 1      xx      N   0.000

B        2.551935058    1.408248531    8.017249368 XXXX 2      xx      B   0.000

N        3.800171285    0.713804265    8.035327760 XXXX 2      xx      N   0.000

B        5.050982947    1.413471239    7.993504951 XXXX 3      xx      B   0.000

N        6.297513345    0.712707412    8.018826612 XXXX 3      xx      N   0.000

B        7.530194127    1.414273753    7.998818031 XXXX 4      xx      B   0.000

N        8.795632241    0.769024748    8.085073059 XXXX 4      xx      N   0.000

B       10.082883170    1.441761275    8.107845679 XXXX 5      xx      B   0.000

N       11.396197022    0.751409442    8.109432571 XXXX 5      xx      N   0.000

B       12.669535498    1.415318644    8.040155108 XXXX 6      xx      B   0.000

N       13.928009388    0.705139970    8.072245261 XXXX 6      xx      N   0.000

B       -1.257493250    3.642826849    7.934395206 XXXX 7      xx      B   0.000

N        0.004345140    2.918506998    7.947487188 XXXX 7      xx      N   0.000

B        1.231647058    3.622611001    7.932668232 XXXX 8      xx      B   0.000

N        2.475147180    2.921315254    7.937637550 XXXX 8      xx      N   0.000

B        3.727078972    3.654384483    7.915954628 XXXX 9      xx      B   0.000

N        4.975395702    2.928495778    7.921223444 XXXX 9      xx      N   0.000

B        6.222365285    3.649096618    7.916960707 XXXX 10     xx      B   0.000

N        7.469654445    2.931102651    7.934492539 XXXX 10     xx      N   0.000

B        8.731227602    3.612618952    7.895356174 XXXX 11     xx      B   0.000

N       10.041243110    2.937604892    7.876789643 XXXX 11     xx      N   0.000

B       11.338427185    3.606475931    7.896368149 XXXX 12     xx      B   0.000

N       12.609478911    2.926779112    7.949576799 XXXX 12     xx      N   0.000

B       -2.532756616    5.791171075    7.922492641 XXXX 13     xx      B   0.000

N       -1.268868461    5.086766221    7.912503469 XXXX 13     xx      N   0.000

B       -0.027418344    5.820299852    7.907692193 XXXX 14     xx      B   0.000

N        1.226753543    5.144221382    7.893404959 XXXX 14     xx      N   0.000

B        2.478667337    5.840073925    7.908110802 XXXX 15     xx      B   0.000

N        3.726602824    5.108364139    7.903712008 XXXX 15     xx      N   0.000

B        4.982529457    5.827230937    7.906952849 XXXX 16     xx      B   0.000

N        6.259696738    5.083003942    7.902883360 XXXX 16     xx      N   0.000

B        7.515594225    5.792675670    7.917280863 XXXX 17     xx      B   0.000

N        8.758334331    5.054288796    7.898419429 XXXX 17     xx      N   0.000

B       10.012904845    5.758587968    7.910350246 XXXX 18     xx      B   0.000

N       11.313209001    5.069042358    7.896894074 XXXX 18     xx      N   0.000

B       -3.797445505    7.926770193    8.000840829 XXXX 19     xx      B   0.000

N       -2.563711412    7.228236600    7.965724578 XXXX 19     xx      N   0.000

B       -1.294738925    7.951893768    7.992931702 XXXX 20     xx      B   0.000

N       -0.030794984    7.255041675    7.946135546 XXXX 20     xx      N   0.000

B        1.249340460    7.965117147    7.987812859 XXXX 21     xx      B   0.000

N        2.479931119    7.277566942    7.954751070 XXXX 21     xx      N   0.000

B        3.751238681    7.993698094    7.986246668 XXXX 22     xx      B   0.000

N        5.005299642    7.271837908    7.949791648 XXXX 22     xx      N   0.000

B        6.248406765    7.974422526    7.983095758 XXXX 23     xx      B   0.000

N        7.524295932    7.247407691    7.961025922 XXXX 23     xx      N   0.000

B        8.778373431    7.943781519    8.000996026 XXXX 24     xx      B   0.000

N       10.033781912    7.228403630    7.967066277 XXXX 24     xx      N   0.000

B       -5.024633251   10.176883018    8.038001813 XXXX 25     xx      B   0.000

N       -3.779176288    9.443620140    8.029003317 XXXX 25     xx      N   0.000

B       -2.502246117   10.176844004    8.045386616 XXXX 26     xx      B   0.000

N       -1.259028779    9.473696035    8.044752454 XXXX 26     xx      N   0.000

B        0.017585378   10.216246309    8.068113844 XXXX 27     xx      B   0.000

N        1.295929690    9.484090174    8.058703086 XXXX 27     xx      N   0.000

B        2.574097410   10.209773755    8.087308666 XXXX 28     xx      B   0.000

N        3.823446802    9.508403867    8.071483576 XXXX 28     xx      N   0.000

B        5.075373027   10.196680746    8.095053270 XXXX 29     xx      B   0.000

N        6.334371942    9.481440680    8.067406953 XXXX 29     xx      N   0.000

B        7.569776826   10.173224745    8.071449758 XXXX 30     xx      B   0.000

N        8.821202737    9.449748976    8.035549328 XXXX 30     xx      N   0.000

B       -6.249123799   12.332213795    8.073715131 XXXX 31     xx      B   0.000

N       -5.003938587   11.615991108    8.058916742 XXXX 31     xx      N   0.000

B       -3.743906706   12.335025574    8.057270603 XXXX 32     xx      B   0.000

N       -2.493341855   11.615466342    8.061985886 XXXX 32     xx      N   0.000

B       -1.243194507   12.328502178    8.073574603 XXXX 33     xx      B   0.000

N        0.015447330   11.645200981    8.088965299 XXXX 33     xx      N   0.000

B        1.269680312   12.380236864    8.111643707 XXXX 34     xx      B   0.000

N        2.556415395   11.664047667    8.124793368 XXXX 34     xx      N   0.000

B        3.827827106   12.374403872    8.133239491 XXXX 35     xx      B   0.000

N        5.081933069   11.642248793    8.119730790 XXXX 35     xx      N   0.000

B        6.349285063   12.340316211    8.106053752 XXXX 36     xx      B   0.000

N        7.588300603   11.616302937    8.090696206 XXXX 36     xx      N   0.000

C1       5.147323466    5.725651069    5.057735701 XXXX 37     xx      C   0.000

C2       6.151135035    5.142342847    5.051833846 XXXX 37     xx      C   0.000

Cl1      3.753473629    6.570971830    4.962337335 XXXX 37     xx      Cl  0.000

Cl2      7.585541421    4.361054927    4.921810260 XXXX 37     xx      Cl  0.000

end

end

1.PNG

and *.outmol is as follows :

     ===============================================================

     Materials Studio DMol^3 version 5.5

     compiled on Sep 22 2010 01:59:49

     ===============================================================

     ===============================================================

     Density Functional Theory Electronic Structure Program

     Copyright (c) 2010, Accelrys Inc. All rights reserved.

     Cite work using this program as:

     B. Delley, J. Chem. Phys. 92,  508  (1990).

     B. Delley, J. Chem. Phys. 113, 7756 (2000).

     DMol^3 is available as part of Materials Studio.

     ===============================================================

DATE:     Dec 29 20:11:45 2011

This run uses    8 processors

Message: License checkout of MS_dmol successful

Message: License checkout of MS_dsolid successful

Basis set is read from file:

/home/hfnl/channe/Accelrys/MaterialsStudio55/share/Resources/Quantum/DMol3/BASFILE_v3.5                                                                                                                                                                        

parallel run with   8 processors

INCOOR, atomic coordinates in au (for archive):

______________________________________________________________________>8

\$cell vectors

             28.53184092560322    0.00000000000000    0.00000000000000

            -14.26592046280160   24.70929905830890    0.00000000000000

              0.00000000000000    0.00000000000000   30.23561799989744

\$coordinates

B             0.13853481231697    2.65935970014978   15.18748362647242

N             2.48698029882495    1.32503106706070   15.21612136948184

B             4.82245834752908    2.66120403943510   15.15040558150741

N             7.18128295622953    1.34889456778368   15.18456879064519

B             9.54497443270800    2.67107352695467   15.10553513657310

N            11.90057549123766    1.34682181672300   15.15338614128483

B            14.23000456853939    2.67259005951701   15.11557540283538

N            16.62133603125116    1.45324615708909   15.27857378265616

B            19.05388774146229    2.72453394796063   15.32160779739469

N            21.53569123874679    1.41995805217205   15.32460658877872

B            23.94195222273822    2.67456461594808   15.19369115658715

N            26.32012321011155    1.33252142241670   15.25433275789139

B            -2.37631784682709    6.88394506491450   14.99383390739028

N             0.00821112529643    5.51517892082378   15.01857416706036

B             2.32747562168230    6.84574264939909   14.99057039858759

N             4.67735028919442    5.52048575413340   14.99996104980406

B             7.04315850302154    6.90578582854952   14.95898626509434

N             9.40213524011897    5.53405497914493   14.96894288363344

B            11.75856623746757    6.89579321133565   14.96088747856065

N            14.11560114936298    5.53898125510989   14.99401783857837

B            16.49962890356667    6.82686041383026   14.92006082900447

N            18.97519943284654    5.55126870846379   14.88497517031825

B            21.42652206838911    6.81525178630145   14.92197318327955

N            23.82846172142872    5.53081095006350   15.02252295884643

B            -4.78621634498868   10.94372727420646   14.97134131790774

N            -2.39781387920467    9.61259501904082   14.95246451997708

B            -0.05181316185230   10.99877268514158   14.94337252477521

N             2.31822821946685    9.72116953799815   14.91637356601771

B             4.68400242193151   11.03614026876003   14.94416358153323

N             7.04225871367697    9.65340917012785   14.93585106562409

B             9.41561608415969   11.01187053776152   14.94197536734715

N            11.82911245948452    9.60548534300021   14.93428514791865

B            14.20241475183503   10.94657054707407   14.96149248589523

N            16.55085319656228    9.55122158134712   14.92584954146449

B            18.92164787275625   10.88215412601053   14.94839551802714

N            21.37886660637357    9.57910177304734   14.92296703834547

B            -7.17613197943205   14.97942472131395   15.11939793577936

N            -4.84471243263697   13.65938754137034   15.05303783945680

B            -2.44670197123122   15.02690139707646   15.10445185306720

N            -0.05819408636514   13.71004179041725   15.01601993458404

B             2.36091130540122   15.05188996055090   15.09477864135996

N             4.68639062436788   13.75260837672759   15.03230091411251

B             7.08881373633626   15.10590012388335   15.09181896827031

N             9.45864549709216   13.74178207105859   15.02292896583650

B            11.80777750252751   15.06947457818025   15.08586461188018

N            14.21885859563045   13.69561565133170   15.04415866606057

B            16.58872160668624   15.01157146811735   15.11969121570149

N            18.96109981230616   13.65970318125063   15.05557328228278

B            -9.49518072258463   19.23152171071711   15.18962201793272

N            -7.14160816161747   17.84585569213434   15.17261732545014

B            -4.72855985851465   19.23144798371285   15.20357727327459

N            -2.37921957582359   17.90269089812233   15.20237888183187

B             0.03323154841646   19.30590755011939   15.24652551100375

N             2.44895219175637   17.92233297431201   15.22874175526690

B             4.86433912465636   19.29367619460561   15.28279846696070

N             7.22526730899253   17.96827919489023   15.25289338129845

B             9.59106500277275   19.26893399393034   15.29743364766995

N            11.97022814413834   17.91732615539438   15.24518967970865

B            14.30480502780001   19.22460857572712   15.25282947482985

N            16.66965726536192   17.85743751374898   15.18498749368428

B           -11.80913250053626   23.30450658807495   15.25711040847406

N            -9.45607347578093   21.95104186521547   15.22914550647060

B            -7.07495831199440   23.30982007948986   15.22603475392445

N            -4.71173324099069   21.95005020072929   15.23494534747691

B            -2.34929713919148   23.29749264690903   15.25684484968468

N             0.02919122319885   22.00624052544372   15.28592904969533

B             2.39934805629460   23.39525703550633   15.32878502986770

N             4.83092495824542   22.04185559889165   15.35363428683430

B             7.23354488434825   23.38423427789593   15.36959514703273

N             9.60346168540414   22.00066169778578   15.34406740195451

B            11.99840985806073   23.31981793550666   15.31822154650366

N            14.33980989325104   21.95163113573108   15.28919998906377

C             9.72703162841771   10.81991240721211    9.55773528680002

C            11.62396057354671    9.71761962190427    9.54658239812870

Cl            7.09303717708385   12.41733713321877    9.37745850290835

Cl           14.33459579591817    8.24119942742731    9.30087342992263

\$end

______________________________________________________________________>8

N_atoms =   76     N_atom_types =  4

INPUT_DMOL keywords (for archive):

______________________________________________________________________>8

#Warning: no global confinement specs in BASFILE

                                                                                                                                    <--

# Task parameters                                                                                                                   <--

Calculate                     optimize                                                                                              <--

Opt_energy_convergence        1.0000e-005                                                                                           <--

Opt_gradient_convergence      2.0000e-003 A                                                                                         <--

Opt_displacement_convergence  5.0000e-003 A                                                                                         <--

Opt_iterations                200                                                                                                   <--

Opt_max_displacement          0.3000 A                                                                                              <--

Symmetry                      off                                                                                                   <--

Max_memory                    14000                                                                                                 <--

                                                                                                                                    <--

# Electronic parameters                                                                                                             <--

Spin_polarization             unrestricted                                                                                          <--

Charge                        0                                                                                                     <--

Basis                         dnp                                                                                                   <--

Pseudopotential               none                                                                                                  <--

Functional                    pbe                                                                                                   <--

Aux_density                   octupole                                                                                              <--

Integration_grid              fine                                                                                                  <--

Occupation                    thermal 0.0050                                                                                        <--

Cutoff_Global                 4.1000 angstrom                                                                                       <--

Scf_density_convergence       1.0000e-006                                                                                           <--

Scf_charge_mixing             0.2000                                                                                                <--

Scf_spin_mixing               0.5000                                                                                                <--

Scf_iterations                200                                                                                                   <--

Scf_diis                      6 pulay                                                                                               <--

                                                                                                                                    <--

# Kpoint definition file (intervals/offset):                                                                                        <--

Kpoints                       file     2 2 1 0.0000 0.0000 0.0000                                                                   <--

B-N-1.0.kpoints                                                                                                                    

                                                                                                                                    <--

# Calculated properties                                                                                                             <--

______________________________________________________________________>8

Publications of specific relevance to this calculation:

Density functional:

PBE functional: Perdew Burke Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996)

Spin unrestricted calculation

The Generation and Use of Delocalized Internal Coordinates in Geometry optimization;

Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996)

Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001)

Fractional occupations and density functional energies and forces; Weinert Davenport: Phys. Rev. B 45, 13709 (1992)

Fractional occupations, iterative stability:

Delley in; Modern Density Functional Theory vol 2 pg 221 ff (1995),

  Elsevier, Seminario Politzer eds.

Fast Calculation of Electrostatics in Crystals and Large Molecules;

Delley: J. Phys. Chem. 100, 6107 (1996)

Thermal smearing overrode tetrahedra Bloechl correction

Warning: Existing Hessian file deleted.

Calculation is Spin_unrestricted

Lattice:

translation vector [a0]    1   28.531840926    0.000000000    0.000000000

translation vector [a0]    2  -14.265920463   24.709299058    0.000000000

translation vector [a0]    3    0.000000000    0.000000000   30.235618000

Cell volume        21316.165 a0^3

Warning: at least C1 SYM file should be there for optgeom

Boron        nbas=  1, z=   5, nrfn=  7, rcut=  7.75, e_ref= -0.014560 Ha

                                  rcore=  0.00  zval=   5.00   5.00

   n=1  L=0  occ= 2.00 e=      -6.615690Ha      -180.0222eV

   n=2  L=0  occ= 2.00 e=      -0.334995Ha        -9.1157eV

   n=2  L=1  occ= 1.00 e=      -0.117763Ha        -3.2045eV

   n=2  L=0  occ= 0.00 e=      -0.716099Ha       -19.4861eV

   n=2  L=1  occ= 0.00 e=      -0.490036Ha       -13.3346eV

   n=3  L=2  occ= 0.00 e=      -1.999977Ha       -54.4222eV

   n=3  L=2  occ= 0.00 e=      -0.886317Ha       -24.1179eV  eliminated

Carbon       nbas=  2, z=   6, nrfn=  7, rcut=  7.75, e_ref= -0.048051 Ha

                                  rcore=  0.00  zval=   6.00   6.00

   n=1  L=0  occ= 2.00 e=     -10.031422Ha      -272.9690eV

   n=2  L=0  occ= 2.00 e=      -0.497874Ha       -13.5479eV

   n=2  L=1  occ= 2.00 e=      -0.186477Ha        -5.0743eV

   n=2  L=0  occ= 0.00 e=      -1.483219Ha       -40.3604eV

   n=2  L=1  occ= 0.00 e=      -1.167403Ha       -31.7667eV

   n=3  L=2  occ= 0.00 e=      -2.722220Ha       -74.0754eV

   n=3  L=2  occ= 0.00 e=      -1.388620Ha       -37.7863eV  eliminated

Nitrogen     nbas=  3, z=   7, nrfn=  7, rcut=  7.75, e_ref= -0.115994 Ha

                                  rcore=  0.00  zval=   7.00   7.00

   n=1  L=0  occ= 2.00 e=     -14.123996Ha      -384.3337eV

   n=2  L=0  occ= 2.00 e=      -0.678315Ha       -18.4579eV

   n=2  L=1  occ= 3.00 e=      -0.256821Ha        -6.9885eV

   n=2  L=0  occ= 0.00 e=      -1.805304Ha       -49.1249eV

   n=2  L=1  occ= 0.00 e=      -1.378628Ha       -37.5144eV

   n=3  L=2  occ= 0.00 e=      -2.722220Ha       -74.0754eV

   n=3  L=2  occ= 0.00 e=      -1.388620Ha       -37.7863eV  eliminated

Chlorine     nbas=  4, z=  17, nrfn=  9, rcut=  7.75, e_ref= -0.010443 Ha

                                  rcore=  0.00  zval=  17.00  17.00

   n=1  L=0  occ= 2.00 e=    -100.704238Ha     -2740.3029eV

   n=2  L=0  occ= 2.00 e=      -9.216784Ha      -250.8016eV

   n=2  L=1  occ= 6.00 e=      -7.033620Ha      -191.3946eV

   n=3  L=0  occ= 2.00 e=      -0.749544Ha       -20.3962eV

   n=3  L=1  occ= 5.00 e=      -0.311502Ha        -8.4764eV

   n=3  L=0  occ= 0.00 e=      -1.643309Ha       -44.7167eV

   n=3  L=1  occ= 0.00 e=      -1.164515Ha       -31.6881eV

   n=3  L=2  occ= 0.00 e=      -1.999977Ha       -54.4222eV

   n=3  L=2  occ= 0.00 e=      -0.886317Ha       -24.1179eV

KPOINTS is already symmetric

Message: DMol3 job failed

Error: DMol3 exiting

Error: reading KPOINTS file

Error: check kpoint parameters and symmetry options in INPUT file

Error: reading KPOINTS file                                

Error: check kpoint parameters and symmetry options in INPUT

Error: reading KPOINTS file                                

Error: check kpoint parameters and symmetry options in INPUT

Error: reading KPOINTS file                                

Error: check kpoint parameters and symmetry options in INPUT

Error: reading KPOINTS file                                

Error: check kpoint parameters and symmetry options in INPUT

Error: reading KPOINTS file                                

Error: check kpoint parameters and symmetry options in INPUT

Error: reading KPOINTS file                                

Error: check kpoint parameters and symmetry options in INPUT

Error: reading KPOINTS file                                

Error: check kpoint parameters and symmetry options in INPUT

HP-MPI licensed for Accelrys.

Host 0 -- ip 192.168.1.5 -- ranks 0 - 7

host | 0

======|======

    0 : SHM

Prot -  All Intra-node communication is: SHM

Checked out license feature: MS_dmol [for 9999:9999:99:PARAD0X__(.)__SUCKERS!] (2 copies)

Checked out license feature: MS_dsolid [for 9999:9999:99:PARAD0X__(.)__SUCKERS!] (2 copies)

Message: License checkin of MS_dmol successful

Message: License checkin of MS_dsolid successful

MPI Application rank 0 exited before MPI_Finalize() with status 200

DMol3.pl message: DMol3 job finished in 0 hr 0 min 22 sec.