24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

ytudou

银虫 (小有名气)

应助: 1 (幼儿园)
金币: 495.8
散金: 73
红花: 2
帖子: 298
在线: 110.9小时
虫号: 1770198
注册: 2012-04-21
性别: MM
专业: 金属材料的合金相、相变及

[求助] Dmol3计算出现以下问题，请教原因

===============================================================
   Materials Studio DMol^3 version 6.0
   compiled on Dec  8 2011 15:31:13
   ===============================================================

   ===============================================================
   Density Functional Theory Electronic Structure Program
   Copyright (c) 2011, 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:    Jul 17 15:27:26 2013

This run uses 1 processors

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~1.0\share\Resources\Quantum\DMol3\BASFILE_v3.5

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

Geometry is read from file: 3D_Atomistic.car

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

$cell vectors
         188.97261249935897 0.00000000000000 0.00000000000000
            0.00000000000001  188.97261249935897 0.00000000000000
            0.00000000000001 0.00000000000001  188.97261249935897
$coordinates
O          113.38357200472247  113.38357200472247  113.38357200472247
Ni          56.69178600236123 56.69178600236123 56.69178600236123
$end
______________________________________________________________________>8

N_atoms = 2    N_atom_types =  2

INPUT_DMOL keywords (for archive):
______________________________________________________________________>8

#Warning: no global confinement specs in BASFILE
                                                                                                                                 <--
# Task parameters                                                                                                                <--
Calculate                   energy                                                                                              <--
Symmetry                   on                                                                                                 <--
Max_memory                   2048                                                                                                 <--
                                                                                                                                 <--
# Electronic parameters                                                                                                          <--
Spin_polarization          restricted                                                                                           <--
Charge                      0                                                                                                    <--
Basis                      dnd                                                                                                 <--
Pseudopotential             none                                                                                                 <--
Functional                   gga(p91)                                                                                           <--
Aux_density                octupole                                                                                           <--
Integration_grid             medium                                                                                              <--
Occupation                   fermi                                                                                              <--
Cutoff_Global                4.0000 angstrom                                                                                     <--
Scf_density_convergence    1.0000e-005                                                                                        <--
Scf_charge_mixing          0.2000                                                                                              <--
Scf_iterations             5                                                                                                    <--
Scf_diis                   6 pulay                                                                                              <--
Kpoints                      off                                                                                                 <--
                                                                                                                                 <--
# Print options                                                                                                                   <--
Print                      eigval_last_it                                                                                     <--
                                                                                                                                 <--
# Calculated properties                                                                                                          <--
______________________________________________________________________>8

Publications of specific relevance to this calculation:

Density functional:
P91 exchange: Perdew, Physica B 172, 1 (1991)

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

Lattice:
translation vector [a0] 1  188.972612499 0.000000000 0.000000000
translation vector [a0] 2 0.000000000  188.972612499 0.000000000
translation vector [a0] 3 0.000000000 0.000000000  188.972612499
Cell volume    6748334.499 a0^3
Oxygen    nbas=  1, z= 8, nrfn=  7, rcut=  7.56, e_ref= -0.056652 Ha
                              rcore=  0.00  zval= 8.00 8.00
n=1  L=0  occ= 2.00 e=    -18.910290Ha    -514.5754eV
n=2  L=0  occ= 2.00 e=    -0.878265Ha    -23.8988eV
n=2  L=1  occ= 4.00 e=    -0.332749Ha       -9.0546eV
n=2  L=0  occ= 0.00 e=    -2.144810Ha    -58.3633eV
n=2  L=1  occ= 0.00 e=    -1.593911Ha    -43.3725eV
n=3  L=2  occ= 0.00 e=    -2.722219Ha    -74.0754eV
n=3  L=2  occ= 0.00 e=    -1.388515Ha    -37.7834eV  eliminated
Nickel    nbas=  2, z=  28, nrfn= 10, rcut=  7.56, e_ref= -0.048447 Ha
                              rcore=  0.00  zval=  28.00  28.00
n=1  L=0  occ= 2.00 e= -298.524979Ha    -8123.2815eV
n=2  L=0  occ= 2.00 e=    -35.367745Ha    -962.4057eV
n=2  L=1  occ= 6.00 e=    -30.879461Ha    -840.2733eV
n=3  L=0  occ= 2.00 e=    -3.947630Ha    -107.4205eV
n=3  L=1  occ= 6.00 e=    -2.577327Ha    -70.1327eV
n=3  L=2  occ= 8.00 e=    -0.319162Ha       -8.6848eV
n=4  L=0  occ= 2.00 e=    -0.183033Ha       -4.9806eV
n=3  L=2  occ= 0.00 e=    -1.584163Ha    -43.1073eV
n=4  L=0  occ= 0.00 e=    -0.955305Ha    -25.9952eV
n=4  L=1  occ= 0.00 e=    -0.680063Ha    -18.5055eV

Symmetry orbitals C1
n  norb representation
1 38       a
  total number of valence orbitals:    38

cell charge=             0.000000 active electron number    36.0
(without charge=             36.0 )

Integration in 3d (fixed mesh): ipa= 6  f3= F
npri,iomax,iomin, thres,  rmaxp, sp
0 6 1 0.00010 10.00 1.00
Integration points, checksum  0    8508    8508    35.999979

electrostatics has max memory requirements                3783.7 MB  ( recipr: 29.1 MB)
Unsuccessful allocation of 3767.6MB of memory.
Not enough memory for: 513  loops with workspace arrays: 3783.7 MB

electrostatics has max memory requirements                2690.8 MB  ( recipr: 29.1 MB)
Unsuccessful allocation of 2674.7MB of memory.
Not enough memory for: 363  loops with workspace arrays: 2690.8 MB

electrostatics has max memory requirements                1903.9 MB  ( recipr: 29.1 MB)
Unsuccessful allocation of 1887.8MB of memory.
Not enough memory for: 255  loops with workspace arrays: 1903.9 MB

electrostatics has max memory requirements                1350.2 MB  ( recipr: 29.1 MB)
Unsuccessful allocation of 1334.1MB of memory.
Not enough memory for: 179  loops with workspace arrays: 1350.2 MB

electrostatics has max memory requirements                956.7 MB  ( recipr: 29.1 MB)

real array elements, matrices vectors etc:    16.9 MB
integer arrays                         :    0.3 MB
min recommended for all-incl workspace :    519.6 MB
Total memory allocated for arrays       :    956.8 MB

         Total Energy          Binding E    Cnvgnce    Time Iter
Ef       -1583.646319Ha       -0.1950322Ha    3.68E-01    0.0m    1
Ef       -1584.297085Ha       -0.8457978Ha    7.97E-01    0.2m    2
Ef       -1583.802853Ha       -0.3515660Ha    6.35E-01    0.5m    3
Ef       -1583.618417Ha       -0.1671303Ha    6.43E-01    0.7m    4
Ef       -1583.955366Ha       -0.5040796Ha    5.83E-01    0.9m    5
Error: SCF iterations not converged in 5 iterations
DELTE = 1.000000000000000E-008

Message: SCF not converging. Choose "Use Smearing" on DMol3 SCF panel
or set "Occupation  Thermal" in the input file.
You may also need to change spin or use symmetry.
Resubmit DMol3.
Message: DMol3 job failed
Error: DMol3 exiting

DMol3.pl message: DMol3 job finished in 0 hr 1 min 0 sec.

回复此楼