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ll921

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虫号: 345714

[交流] 【求助】关于ms5.5的问题

我的ms 运行CASTEP 时候running 一段后会出现失败信息，而DMol 可以正常运行呢？
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1楼 2011-01-21 20:56:07

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ll921

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应助: 2 (幼儿园)
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This version was compiled for i686-windows-msvc2008 on Sep 22 2010

License checkout of MS_castep successful

Pseudo atomic calculation performed for O 2s2 2p4

Converged in 23 iterations to a total energy of -429.2136 eV

Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2

Converged in 32 iterations to a total energy of -1596.0329 eV

Pseudo atomic calculation performed for Zn 3d10 4s2

Converged in 43 iterations to a total energy of -1707.8834 eV

Calculation parallelised over 1 nodes.
K-points are distributed over 1 groups, each containing 1 nodes.

************************************ Title ************************************
CASTEP calculation from Materials Studio

***************************** General Parameters ******************************

output verbosity                            : normal  (1)
write checkpoint data to                      : Zn2TiO4.check
type of calculation                         : single point energy
stress calculation                            : off
density difference calculation                : off
electron localisation func (ELF) calculation : off
Hirshfeld analysis                            : on
unlimited duration calculation
timing information                            : on
memory usage estimate                         : on
write final potential to formatted file       : off
write final density to formatted file       : off

output       length unit                   : A
output          mass unit                   : amu
output          time unit                   : ps
output       charge unit                   : e
output       energy unit                   : eV
output       force unit                   : eV/A
output    velocity unit                   : A/ps
output    pressure unit                   : GPa
output    inv_length unit                   : 1/A
output    frequency unit                   : cm-1
output force constant unit                   : eV/A**2
output       volume unit                   : A**3
output IR intensity unit                   : (D/A)**2/amu
output       dipole unit                   : D
output       efield unit                   : eV/A/e
output       entropy unit                   : J/mol/K

wavefunctions paging                         : none
random number generator seed                : randomised (112354824)
data distribution                            : optimal for this architecture
optimization strategy                         : balance speed and memory

*********************** Exchange-Correlation Parameters ***********************

using functional                            : Perdew Burke Ernzerhof
Divergence correction                         : off
DFT+D: Semi-empirical dispersion correction : off

************************* Pseudopotential Parameters **************************

pseudopotential representation                : reciprocal space
representation                   : reciprocal space

**************************** Basis Set Parameters *****************************

plane wave basis set cut-off                : 300.0000 eV
size of standard grid                         :    1.5000
largest prime factor in FFT                   :       5
finite basis set correction                   : none

**************************** Electronic Parameters ****************************

number of  electrons                         :  480.0
net charge of system                         :  0.000
net spin of system                         :  0.000
number of  up  spins                         :  240.0
number of down spins                         :  240.0
treating system as non-spin-polarized
number of bands                               :       289

********************* Electronic Minimization Parameters **********************

Method: Treating system as metallic with density mixing treatment of electrons,
      and number of  SD  steps             :       1
      and number of  CG  steps             :       4

total energy / atom convergence tol.          : 0.2000E-05 eV
eigen-energy convergence tolerance          : 0.3875E-06 eV
max force / atom convergence tol.             : ignored
convergence tolerance window                :       3 cycles
max. number of SCF cycles                   :       100
number of fixed-spin iterations             :       10
smearing scheme                               : Gaussian
smearing width                               : 0.1000    eV
Fermi energy convergence tolerance          : 0.3875E-07 eV

************************** Density Mixing Parameters **************************

density-mixing scheme                         : Pulay
max. length of mixing history                :       20
charge density mixing amplitude             : 0.5000
cut-off energy for mixing                   :  300.0    eV
charge density mixing g-vector                :  1.500    1/A

*********************** Population Analysis Parameters ************************

Population analysis with cutoff             :  3.000    A

*******************************************************************************


                        -------------------------------
                                    Unit Cell
                        -------------------------------
      Real Lattice(A)                   Reciprocal Lattice(1/A)
8.4608000 0.0000000 0.0000000       0.7426231 0.0000000 0.0000000
0.0000000 8.4608000 0.0000000       0.0000000 0.7426231 0.0000000
0.0000000 0.0000000 8.4608000       0.0000000 0.0000000 0.7426231

                     Lattice parameters(A)    Cell Angles
                  a = 8.460800       alpha = 90.000000
                  b = 8.460800       beta  = 90.000000
                  c = 8.460800       gamma = 90.000000

                     Current cell volume =  605.667524    A**3

                        -------------------------------
                                 Cell Contents
                        -------------------------------
                     Total number of ions in cell = 56
                  Total number of species in cell = 3
                     Max number of any one species = 32


                     No user defined ionic velocities

                        -------------------------------
                                 Details of Species
                        -------------------------------

                           Mass of species in AMU
                                 O 15.9989996
                                 Ti 47.9000015
                                 Zn 65.3799973

                        Electric Quadrupole Moment (Barn)
                                 O -0.0255800 Isotope 17
                                 Ti 0.3020000 Isotope 47
                                 Zn 0.1500000 Isotope 67

                        Files used for pseudopotentials:
                                 O O_00PBE.usp
                                 Ti Ti_00PBE.usp
                                 Zn Zn_00PBE.usp

                        -------------------------------
                           k-Points For BZ Sampling
                        -------------------------------
                     MP grid size for SCF calculation is  2  2  2
                     Number of kpoints used =          4

         +++++++++++++++++++++++++++++++++++++++++++++++++++++++
         +  Number    Fractional coordinates       Weight  +
         +-----------------------------------------------------+
         +    1 0.250000 0.250000 0.250000 0.2500000  +
         +    2 0.250000 0.250000  -0.250000 0.2500000  +
         +    3 0.250000  -0.250000 0.250000 0.2500000  +
         +    4 0.250000  -0.250000  -0.250000 0.2500000  +
         +++++++++++++++++++++++++++++++++++++++++++++++++++++++

                        -------------------------------
                           Symmetry and Constraints
                        -------------------------------

      There are no symmetry operations specified or generated for this cell
      There are no ionic constraints specified or generated for this cell
                  Maximum deviation from symmetry =  0.00000       ANG
            Point group of crystal =    1: C1, 1, 1

                     Centre of mass is NOT constrained

                     Number of cell constraints= 0
                     Cell constraints are:  1 2 3 4 5 6

                     External pressure/stress (GPa)
                        0.00000 0.00000 0.00000
                                 0.00000 0.00000
                                          0.00000

+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
|                                                    Memory       Disk |
| Model and support data                            255.3 MB    138.5 MB |
| Electronic energy minimisation requirements       225.9 MB    126.0 MB |
|                                              ----------------------------- |
| Approx. total storage required per node          481.2 MB    264.5 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Error: ion_set_Q_at_origin_recip: error opening page file
Current trace stack:
ion_set_Q_at_origin_recip
ion_int_Q_at_origin_recip
nlpot_calculate_d
electronic_prepare_H
electronic_minimisation
check_elec_ground_state
castep
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: 找不到指定的模块。
OMP: Info #3: Default messages will b