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[求助] 求問(wèn)為什么使用DMOL3模塊優(yōu)化石墨烯結(jié)構(gòu)的時(shí)候沒(méi)有能量曲線？

如題，我建石墨烯的方法是：
導(dǎo)入石墨結(jié)構(gòu)，make p1,把上面的一層刪掉，然后將下面的一層移動(dòng)到中間。

Dmol3中出了計(jì)算任務(wù)選擇了結(jié)構(gòu)優(yōu)化，其他全部采用默認(rèn)設(shè)置，但是計(jì)算結(jié)構(gòu)里面沒(méi)有convergence和energy兩個(gè)文件，不知道怎么回事？求高手解答。

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1樓 2012-04-24 18:35:54

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7樓: Originally posted by YUN杰2070 at 2012-04-25 15:08:45:
successfully completed并不代表計(jì)算方法就是可行的，計(jì)算結(jié)果就是正確的！建議查看一下.castep的輸出文件，看有沒(méi)有warning！或者貼出來(lái)讓大家一塊討論一下！

我換了種方法成功了，建模方法在下面地址

http://www.gaoyang168.com/bbs/viewthread.php?tid=3191417&page=1

這是輸出結(jié)果
   ===============================================================
   Materials Studio DMol^3 version 5.0
   compiled on Oct 22 2009 07:07:30
   ===============================================================

   ===============================================================
   Density Functional Theory Electronic Structure Program
   Copyright (c) 2009, 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:    Apr 25 16:14:15 2012

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

Basis set is read from file:
C:\PROGRA~2\Accelrys\MATERI~1.0\etc\Gateway\..\..\share\Resources\Quantum\DMol3\BASFILE_v3.5

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

Geometry is read from file: graphite__0_0_1___2_.car

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

$cell vectors
            9.29745253496846 0.00000000000000 0.00000000000000
            4.64872626748423 8.05183008576271 0.00000000000000
            0.00000000000000 0.00000000000000 18.89726124993590
$coordinates
C          0.00000000000000 0.00000000000000 0.00000000000000
C          2.32436211329001 1.34197109117081 0.00000000000000
C          4.64872626748423 0.00000000000000 0.00000000000000
C          6.97308838077424 1.34197109117081 0.00000000000000
C          2.32436313374212 4.02591504229607 0.00000000000000
C          4.64872524703212 5.36788613346688 0.00000000000000
C          6.97308940122635 4.02591504229607 0.00000000000000
C          9.29745151451635 5.36788613346688 0.00000000000000
$end
______________________________________________________________________>8

N_atoms = 8    N_atom_types =  1

INPUT_DMOL keywords (for archive):
______________________________________________________________________>8

#Warning: no global confinement specs in BASFILE
                                                                                                                                 <--
# Task parameters                                                                                                                <--
Calculate                   optimize                                                                                           <--
Opt_energy_convergence       2.0000e-005                                                                                        <--
Opt_gradient_convergence    4.0000e-003 A                                                                                        <--
Opt_displacement_convergence  5.0000e-003 A                                                                                        <--
Opt_iterations             50                                                                                                 <--
Opt_max_displacement       0.3000 A                                                                                           <--
Symmetry                   on                                                                                                 <--
Max_memory                   2048                                                                                                 <--
                                                                                                                                 <--
# 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                3.3000 angstrom                                                                                     <--
Scf_density_convergence    1.0000e-005                                                                                        <--
Scf_charge_mixing          0.2000                                                                                              <--
Scf_iterations             50                                                                                                 <--
Scf_diis                   6 pulay                                                                                              <--
                                                                                                                                 <--
# Kpoint definition file (intervals/offset):                                                                                     <--
Kpoints                      file    5 5 2 0.0000 0.0000 0.0000                                                                <--
graphite__0_0_1___2_.kpoints
                                                                                                                                 <--
# Calculated properties                                                                                                          <--
______________________________________________________________________>8

Publications of specific relevance to this calculation:

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

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)

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

Note: this cell has 4 times the volume of the primitive cell

Lattice:
translation vector [a0] 1 9.297452535 0.000000000 0.000000000
translation vector [a0] 2 4.648726267 8.051830086 0.000000000
translation vector [a0] 3 0.000000000 0.000000000 18.897261250
Cell volume       1414.677 a0^3

** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **

Searching for a Minimum

                           Input Coordinates (Angstroms)
      ----------------------------------------------------------------------
            ATOM             X                Y                Z
         1 C          0.000000          0.000000          0.000000
         2 C          1.229999          0.710141          0.000000
         3 C          2.460000          0.000000          0.000000
         4 C          3.689999          0.710141          0.000000
         5 C          1.230000          2.130422          0.000000
         6 C          2.459999          2.840563          0.000000
         7 C          3.690000          2.130422          0.000000
         8 C          4.919999          2.840563          0.000000
      ----------------------------------------------------------------------

Crystal symmetry:  full hexagonal group
  with inversion symmetry

Crystal symmetry:  full hexagonal group
  with inversion symmetry
Message: Generating delocalized internals

  MDF file does not exist.
  Generating automatic internal coordinates.

*** OPTIMIZATION USES DELOCALIZED INTERNALS ***

The preliminary size of active space is :    21
There are :          21  degrees of freedom
There are likely:    84  primitive internals

Message: Generation of delocalized internals is successful
Carbon    nbas=  1, z= 6, nrfn=  7, rcut=  6.24, e_ref= -0.055391 Ha
                              rcore=  0.00  zval= 6.00 6.00
n=1  L=0  occ= 2.00 e=    -9.911120Ha    -269.6954eV
n=2  L=0  occ= 2.00 e=    -0.477695Ha    -12.9988eV
n=2  L=1  occ= 2.00 e=    -0.172177Ha       -4.6852eV
n=2  L=0  occ= 0.00 e=    -1.475201Ha    -40.1423eV
n=2  L=1  occ= 0.00 e=    -1.169933Ha    -31.8355eV
n=3  L=2  occ= 0.00 e=    -2.722144Ha    -74.0733eV
n=3  L=2  occ= 0.00 e=    -1.385417Ha    -37.6991eV  eliminated

Kpoints mesh: 5 5 2 0  0  0 0  1    50

Parameters for generating k-points: 5 5 2       0.00    0.00    0.00  50
Total number of symmetry-unique k points:    5
Total number of symmetry-unique tetrahedra:    15

Symmetry orbitals C1
n  norb representation
1 112       a
  total number of valence orbitals: 112

cell charge=             0.000000 active electron number    48.0
(without charge=             48.0 )

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    42488    48.001371

real array elements, matrices vectors etc:    11.2 MB
integer arrays                         :    0.8 MB
min recommended for all-incl workspace :    13.4 MB
Total memory allocated for arrays       :    26.2 MB

         Total Energy          Binding E    Cnvgnce    Time Iter
Ef       -302.476521Ha       -2.7553370Ha    1.50E-01    0.0m    1
Ef       -302.407964Ha       -2.6867798Ha    1.13E-01    0.0m    2
Ef       -302.342766Ha       -2.6215822Ha    2.55E-02    0.0m    3
Ef       -302.340753Ha       -2.6195693Ha    4.74E-03    0.0m    4
Ef       -302.340481Ha       -2.6192970Ha    7.54E-04    0.0m    5
Ef       -302.340444Ha       -2.6192598Ha    1.02E-05    0.0m    6
Ef       -302.340443Ha       -2.6192595Ha    9.62E-06    0.0m    7
Message: SCF converged

Fermi Energy -0.170628 Ha -4.643 eV

within the k-points mesh accuracy this solid is an insulator or semiconductor
DFT energy gap:    2.06 eV direct
valence band edge at    0.600  0.400  0.250  in fractional units of recip
conduction band edge at  0.600  0.400  0.250

df             ATOMIC  COORDINATES (au)                DERIVATIVES (au)
df          x       y       z          x       y       z
df C    0.000000 0.000000 0.000000    0.000000 0.000000 0.000000
df C    2.324362 1.341971 0.000000    0.000000 0.000000 0.000000
df C    4.648726 0.000000 0.000000    0.000000 0.000000 0.000000
df C -2.324364 1.341971 0.000000    0.000000 0.000000 0.000000
df C    2.324363 4.025915 0.000000    0.000000 0.000000 0.000000
df C -0.000001  -2.683944 0.000000    0.000000 0.000000 0.000000
df C    6.973089 4.025915 0.000000    0.000000 0.000000 0.000000
df C -4.648727  -2.683944 0.000000    0.000000 0.000000 0.000000
df  binding energy    -2.6192595Ha    -71.27371eV    -1643.643kcal/mol

         Total Energy          Binding E                Time Iter
Ef       -302.340443Ha       -2.6192595Ha                0.0m    8

Energy components:
Sum of atomic energies =    -299.7211839Ha
               Kinetic =    -4.5243759Ha
         Electrostatic =       0.6068696Ha
   Exchange-correlation =       0.8551185Ha
      Spin polarization =       0.4431283Ha

** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **

Searching for a Minimum

                           Input Coordinates (Angstroms)
      ----------------------------------------------------------------------
            ATOM             X                Y                Z
         1 C          0.000000          0.000000          0.000000
         2 C          1.229999          0.710141          0.000000
         3 C          2.460000          0.000000          0.000000
         4 C          3.689999          0.710141          0.000000
         5 C          1.230000          2.130422          0.000000
         6 C          2.459999          2.840563          0.000000
         7 C          3.690000          2.130422          0.000000
         8 C          4.919999          2.840563          0.000000
      ----------------------------------------------------------------------

Message: Gradients are very small. RMS cartesian gradient: 0.3E-07
Message: Geometry is converged

+++ Entering Properties Section +++

Message: License checkin of MS_dmol successful
Message: License checkin of MS_dsolid successful

Message: DMol3 job finished successfully

time all done    0.00m       0.02s

DMol3.pl message: DMol3 job finished in 0 hr 0 min 21 sec.

下面是結(jié)構(gòu)圖

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Believeinyourself,impossibleisnothing.

8樓2012-04-25 16:28:02

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賀儀

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【答案】應(yīng)助回帖

★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
fzx2008: 金幣+1, 謝謝指教 2012-04-24 20:18:40
flymice: 金幣+2, ★有幫助, 謝謝。 2012-04-25 17:04:44

結(jié)果文件還沒(méi)有更新吧？

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嘟啦啦嘟啦啦嘟

2樓2012-04-24 20:11:58

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mengfc

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【答案】應(yīng)助回帖

★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
fzx2008: 金幣+1, 謝謝回帖交流！ 2012-04-24 23:38:11
flymice: 金幣+2, ★有幫助, 謝謝。 2012-04-25 17:05:31

是不是任務(wù)太大？沒(méi)算動(dòng)？

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3樓2012-04-24 22:01:41

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flymice

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引用回帖:

2樓: Originally posted by 賀儀 at 2012-04-24 20:11:58:
結(jié)果文件還沒(méi)有更新吧？

已經(jīng)successfully completed了。

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Believeinyourself,impossibleisnothing.

4樓2012-04-25 09:54:53

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