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
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
Checked out license feature: MS_dsolid
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.
