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希望能得到有这方面计算经验的专家指点

通常我采用castep优化 dmil3来计算能量在。。。。.out文件中没看出形成能的字样：

   ===============================================================
   Materials Studio DMol^3 version 4.2
   compiled on Jul 24 2007 02:08:18
   ===============================================================

   ===============================================================
   Density Functional Theory Electronic Structure Program
   Copyright (c) 2007, 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:    Jan  4 12:39:25 2005

Message: License checkout of MS_dmol successful
Message: License checkout of MS_dsolid successful

Basis set is read from file:
C:\PROGRA~1\Accelrys\MATERI~1.2\DMol3\..\Data\Resources\Quantum\DMol3\BASFILE_v3.5

no INCOOR file: try ZMAT
no ZMAT file: try CAR

Geometry is read from file: 3D_Atomistic_BandStr.car

INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8

$cell vectors
         12.28133008633334 0.00000000000000 0.00000000000000
         -6.14066504316667 10.63594384702681 0.00000000000000
            0.00000000000000 0.00000000000000 19.67922992045824
$coordinates
Zn          0.00021919122296 3.54055222477846 -0.03188704399135
O          -0.00047507147865 3.56072905171297 3.68745681252984
Zn          3.09097673070089 1.78460036208347 4.93937787503830
O          2.78919405423496 1.60961684973604 8.51744018074030
Zn          6.14145549670749 3.54485954934475 -0.12053837863420
O          6.14022098020401 3.54564627445593 3.66425124783548
Zn          9.18953131909890 1.78505529664053 4.93987232943781
O          9.48957307403382 1.61178053701628 8.51862352157059
Zn          -3.07461476570449 8.86574629301856 -0.03239437120522
O          -3.05617013732520 8.85512876851952 3.68681362723566
Zn          0.00026156644159 7.09048540530990 4.88592372126392
O          0.00099139945805 7.09005102908336 8.65947696627453
Zn          3.07463121577041 8.86550579324381 -0.03184718021874
O          3.05670145461222 8.85598566672063 3.68742731012558
Zn          6.14064259699976 7.06672801791033 4.93960601978365
O          6.14124257181636 7.41548248660900 8.51755517435446
Zn          0.00008216907137 3.52062000777302 9.78359520466334
O          -0.00025566482690 3.54406961358888 13.54995658289977
Zn          3.08311547757982 1.78042759924536 14.68704909126824
O          3.03657822409007 1.75345996967109 18.50268662778930
O          6.14044148289690 3.54543527708544 14.17463430947885
Zn          9.19760787249684 1.78038706084053 14.68668000507931
O          9.24531650674024 1.75287287522776 18.50295132172763
Zn          -3.09044475767890 8.87481363171356 9.78357407185608
O          -3.07111978526646 8.86379130520184 13.55079795700076
Zn          0.00057708078460 7.09031635419021 14.71828778345419
O          -0.00023395376345 7.09076962200882 18.45825410590414
Zn          3.09190314625696 8.87557997423876 9.78350361341751
O          3.07125636144269 8.86416256079635 13.55003912613691
Zn          6.14032927095960 7.07566048118261 14.68699080077618
O          6.14044070432974 7.12946748839850 18.50267564848052
$end
______________________________________________________________________>8

N_atoms = 31    N_atom_types =  2

INPUT_DMOL keywords (for archive):
______________________________________________________________________>8

#Warning: no global confinement specs in BASFILE
Calculate                   energy                                                                                              <--
Scf_iterations             0                                                                                                    <--
use_old_density_and_keep    on                                                                                                 <--
empty_bands                12                                                                                                 <--
                                                                                                                                 <--
Symmetry                   on                                                                                                 <--
                                                                                                                                 <--
# Electronic parameters                                                                                                          <--
Spin_polarization          restricted                                                                                           <--
Charge                      0                                                                                                    <--
Basis                      dnd                                                                                                 <--
Pseudopotential             none                                                                                                 <--
Functional                   pwc                                                                                                 <--
Harris                      off                                                                                                 <--
Aux_density                octupole                                                                                           <--
Integration_grid             medium                                                                                              <--
Occupation                   fermi                                                                                              <--
Cutoff_Global                3.9000 angstrom                                                                                     <--
                                                                                                                                 <--
# Kpoint definition file:                                                                                                          <--
Kpoints                      file                                                                                                 <--
No kpoint grid information is available
No symmetry will be applied to the kpoints given in file
3D_Atomistic_BandStr.kpoints
                                                                                                                                 <--
plot_dos                   on                                                                                                 <--
______________________________________________________________________>8

Publications of specific relevance to this calculation:

Density functional:
local functional PWC: Perdew Wang: Phys. Rev. B 45, 13244 (1992)

Fast Calculation of Electrostatics in Crystals and Large Molecules;
Delley: J. Phys. Chem. 100, 6107 (1996)
Calculation is Spin_restricted

Note: C3 point group operation found: mesh 3

Lattice:
translation vector [a0] 1 12.281330086 0.000000000 0.000000000
translation vector [a0] 2 -6.140665043 10.635943847 0.000000000
translation vector [a0] 3 0.000000000 0.000000000 19.679229920
Cell volume       2570.571 a0^3
Oxygen    nbas=  1, z= 8, nrfn=  7, rcut=  7.37, e_ref= -0.054918 Ha
                              rcore=  0.00  zval= 8.00 8.00
n=1  L=0  occ= 2.00 e=    -18.754693Ha    -510.3414eV
n=2  L=0  occ= 2.00 e=    -0.868745Ha    -23.6398eV
n=2  L=1  occ= 4.00 e=    -0.335662Ha       -9.1338eV
n=2  L=0  occ= 0.00 e=    -2.130072Ha    -57.9622eV
n=2  L=1  occ= 0.00 e=    -1.593470Ha    -43.3605eV
n=3  L=2  occ= 0.00 e=    -2.722217Ha    -74.0753eV
n=3  L=2  occ= 0.00 e=    -1.388371Ha    -37.7795eV  eliminated
Zinc       nbas=  2, z=  30, nrfn= 10, rcut=  7.37, e_ref= -0.010636 Ha
                              rcore=  0.00  zval=  30.00  30.00

$end

Warning: no tetrahedra given
________________________________________________________________________>8
Total number of symmetry-unique k points:    12
Total number of symmetry-unique tetrahedra:    0

Symmetry orbitals C1
n  norb representation
1 584       a
  total number of valence orbitals: 584

cell charge=             0.000000 active electron number    578.0
(without charge=          578.0 )

Integration in 3d (fixed mesh): ipa= 6  f3= T
npri,iomax,iomin, thres,  rmaxp, sp
0 6 1 0.00010 10.00 1.00
Integration points, checksum 195925    578.000459

real array elements, matrices vectors etc:    124.4 MB
integer arrays                         :    3.7 MB
min recommended for all-incl workspace :    127.6 MB
Total memory allocated for arrays       :    149.1 MB

Message: SCF converged

         Total Energy          Binding E    Cnvgnce    Time Iter
Ef    -27845.833221Ha       -5.0633261Ha    1.31E-02    1.5m    1

df  binding energy    -5.0633261Ha       -137.78017eV    -3177.349kcal/mol

+++ Entering Properties Section +++

Mulliken populations:

   1 Zn charge=    0.879
      4 s    0.423
      4 p    0.633
      4 d    0.065
   2 O charge= -0.850
      2 s    1.842
      2 p    4.992
      3 d    0.016
   3 Zn charge=    0.890
      4 s    0.420
      4 p    0.633
      4 d    0.057
   4 O charge= -0.728
      2 s    1.861
      2 p    4.851
      3 d    0.016
   5 Zn charge=    0.881
      4 s    0.433
      4 p    0.617
      4 d    0.068
   6 O charge= -0.855
      2 s    1.848
      2 p    4.992
      3 d    0.016
   7 Zn charge=    0.890
      4 s    0.420
      4 p    0.633
      4 d    0.057
   8 O charge= -0.727
      2 s    1.861
      2 p    4.850
      3 d    0.016
   9 Zn charge=    0.879
      4 s    0.422
      4 p    0.633
      4 d    0.065
10 O charge= -0.854
      2 s    1.842
      2 p    4.995
      3 d    0.016
11 Zn charge=    0.873
      4 s    0.430
      4 p    0.631
      4 d    0.066
12 O charge= -0.829
      2 s    1.846
      2 p    4.967
      3 d    0.016
13 Zn charge=    0.879
      4 s    0.422
      4 p    0.633
      4 d    0.065
14 O charge= -0.854
      2 s    1.842
      2 p    4.995
      3 d    0.016
15 Zn charge=    0.889
      4 s    0.419
      4 p    0.633
      4 d    0.060
16 O charge= -0.777
      2 s    1.853
      2 p    4.907
      3 d    0.016
17 Zn charge=    0.898
      4 s    0.406
      4 p    0.655
      4 d    0.040
18 O charge= -0.852
      2 s    1.842
      2 p    4.993
      3 d    0.016
19 Zn charge=    0.898
      4 s    0.411
      4 p    0.634
      4 d    0.057
20 O charge= -0.861
      2 s    1.840
      2 p    5.005
      3 d    0.016
21 O charge= -0.860
      2 s    1.837
      2 p    5.006
      3 d    0.017
22 Zn charge=    0.898
      4 s    0.411
      4 p    0.634
      4 d    0.057
23 O charge= -0.861
      2 s    1.840
      2 p    5.005
      3 d    0.016
24 Zn charge=    0.901
      4 s    0.404
      4 p    0.652
      4 d    0.043
25 O charge= -0.854
      2 s    1.842
      2 p    4.996
      3 d    0.016
26 Zn charge=    0.889
      4 s    0.422
      4 p    0.624
      4 d    0.065
27 O charge= -0.860
      2 s    1.840
      2 p    5.004
      3 d    0.016
28 Zn charge=    0.901
      4 s    0.404
      4 p    0.652
      4 d    0.043
29 O charge= -0.854
      2 s    1.842
      2 p    4.996
      3 d    0.016
30 Zn charge=    0.896
      4 s    0.413
      4 p    0.634
      4 d    0.057
31 O charge= -0.865
      2 s    1.840
      2 p    5.009
      3 d    0.016

Mulliken atomic charges:
      charge spin

  Zn(  9) 0.879 0.000
O ( 31)  -0.865 0.000

Fermi energy: -0.230272 -0.230272 -0.230272

Message: License checkin of MS_dmol successful

Message: DMol3 job finished successfully

time all done    2.28m    136.59s