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