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1樓 2011-03-15 19:24:21

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lbambool

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★ ★
who1981114(金幣+1):謝謝參與
zzy870720z(金幣+1): 謝謝提示 2011-03-15 22:00:17

提示你下載結(jié)果，你先下載下來看看里面說什么呀，光發(fā)這個圖誰也看不出來是什么問題。

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Originally posted by who1981114 at 2011-03-15 19:24:21:
出現(xiàn)這問題，該怎樣解決，才能正常運算下去!請大家?guī)兔?br />

這時出現(xiàn)的錯誤提示，不明白，請高手指教！

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3樓2011-03-16 08:56:46

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lbambool

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★
youzhizhe(金幣+1): 謝謝交流。 2011-03-16 09:51:36
who1981114(金幣+1): 2011-03-16 17:35:52

把結(jié)果下載下來，不是看這個圖，要看.castep文件中的內(nèi)容。

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4樓2011-03-16 09:33:01

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Job started on host PC-200805140958
at Wed Mar 16 16:48:47 2011

+-------------------------------------------------+
|                                              |
|    CCC AA SSS  TTTTT  EEEEE  PPPP       |
|    C    A  A  S    T E    P P    |
|    C    AAAA SS    T EEE PPPP       |
|    C    A  A    S T E    P          |
|    CCC  A  A  SSS    T EEEEE  P          |
|                                              |
+-------------------------------------------------+
|                                              |
| Welcome to Materials Studio CASTEP version 4.4  |
| Ab Initio Total Energy Program                |
|                                              |
| Authors:                                     |
| M. Segall, M. Probert, C. Pickard, P. Hasnip, |
| S. Clark, K. Refson, M. Payne                |
|                                              |
| Contributors:                                  |
| P. Lindan, P. Haynes, J. White, V. Milman,    |
| N. Govind, M. Gibson, P. Tulip, V. Cocula,    |
| B. Montanari, D. Quigley, M. Glover,          |
| L. Bernasconi, A. Perlov, M. Plummer          |
|                                              |
| Copyright (c) 2000 - 2008                      |
|                                              |
| Please cite                                  |
|                                              |
|    "First principles methods using CASTEP"    |
|                                              |
|       Zeitschrift fuer Kristallographie    |
|          220(5-6) pp. 567-570 (2005)          |
|                                              |
| S. J. Clark, M. D. Segall, C. J. Pickard,    |
| P. J. Hasnip, M. J. Probert, K. Refson,       |
| M. C. Payne                                  |
|                                              |
|    in all publications arising from       |
|             your use of CASTEP                |
|                                              |
+-------------------------------------------------+

This version was compiled for win32 on Nov 13 2008

License checkout of MS_castep successful

Info: number of up-spin electrons is equal to the
   number of down-spins and spin_polarized=true
   - consider setting spin_polarized=false.

Pseudo atomic calculation performed for C 2s2 2p2

Converged in 18 iterations to a total energy of -145.8269 eV

Calculation parallelised over 2 nodes.
K-points are distributed over 2 groups, each containing 1 nodes.

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

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

output verbosity                            : normal  (1)
write checkpoint data to                      : graphene_optimize_0_0_-1_.check
type of calculation                         : geometry optimization
stress calculation                            : off
density difference calculation                : off
electron localisation func (ELF) calculation : off
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

wavefunctions paging                         : none
random number generator seed                : randomised (164850375)
data distribution                            : optimal for this architecture
optimization strategy                         : balance speed and memory

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

using functional                            : Perdew Burke Ernzerhof
Divergence correction                         : off

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

pseudopotential representation                : reciprocal space
representation                   : reciprocal space

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

plane wave basis set cut-off                : 400.0000 eV
size of standard grid                         :    2.0000
largest prime factor in FFT                   :       5
finite basis set correction                   : none

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

number of  electrons                         :  128.0
net charge of system                         :  0.000
net spin of system                         :  0.000
number of  up  spins                         :  64.00
number of down spins                         :  64.00
treating system as spin-polarized
number of bands                               :       77

********************* 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.          : 0.1000E-05 eV
eigen-energy convergence tolerance          : 0.4156E-06 eV
max force / atom convergence tol.             : ignored
convergence tolerance window                :       3 cycles
max. number of SCF cycles                   :       100
number of fixed-spin iterations             :       6
smearing scheme                               : Gaussian
smearing width                               : 0.1000    eV
Fermi energy convergence tolerance          : 0.4156E-07 eV

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

density-mixing scheme                         : Pulay
max. length of mixing history                :       20
charge density mixing amplitude             : 0.5000
spin density mixing amplitude             :  2.000
cut-off energy for mixing                   :  400.0    eV
charge density mixing g-vector                :  1.500    1/A
spin density mixing g-vector                :  1.500    1/A

********************** Geometry Optimization Parameters ***********************

optimization method                         : BFGS
variable cell method                         : fixed basis quality
max. number of steps                         :       100
estimated bulk modulus                      :  500.0    GPa
estimated                         :  1668.    cm-1
line minimiser tolerance                      :    0.4000
  with spin fully able to relax for all steps
total energy convergence tolerance          : 0.1000E-04 eV/atom
      max ionic |force| tolerance          : 0.3000E-01 eV/A
max ionic |displacement| tolerance          : 0.1000E-02 A
max |stress component| tolerance          : 0.5000E-01 GPa
convergence tolerance window                :       2 steps
backup results every                         :       5 steps

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


                        -------------------------------
                                    Unit Cell
                        -------------------------------
      Real Lattice(A)                   Reciprocal Lattice(1/A)
8.5291692 4.9243181 0.0000000       0.7366703 0.0000000 0.0000000
0.0000000 9.8486362 0.0000000    -0.3683351 0.6379752 0.0000000
0.0000000 0.0000000  15.0000000       0.0000000 0.0000000 0.4188790

                     Lattice parameters(A)    Cell Angles
                  a = 9.848636       alpha = 90.000000
                  b = 9.848636       beta  = 90.000000
                  c = 15.000000       gamma = 60.000000

                     Current cell volume = 1260.010268    A**3

                        -------------------------------
                                 Cell Contents
                        -------------------------------
                     Total number of ions in cell = 32
                  Total number of species in cell = 1
                     Max number of any one species = 32

         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
         x  Element Atom       Fractional coordinates of atoms  x
         x          Number          u       v       w    x
         x----------------------------------------------------------x
         x  C          1       0.000000 0.000000 0.000000 x
         x  C          2       0.083333 0.083333 0.000000 x
         x  C          3       0.250000 0.000000 0.000000 x
         x  C          4       0.333333 0.083333 0.000000 x
         x  C          5       0.500000 0.000000 0.000000 x
         x  C          6       0.583333 0.083333 0.000000 x
         x  C          7       0.750000 0.000000 0.000000 x
         x  C          8       0.833333 0.083333 0.000000 x
         x  C          9       0.000000 0.250000 0.000000 x
         x  C          10       0.083333 0.333333 0.000000 x
         x  C          11       0.250000 0.250000 0.000000 x
         x  C          12       0.333333 0.333333 0.000000 x
         x  C          13       0.500000 0.250000 0.000000 x
         x  C          14       0.583333 0.333333 0.000000 x
         x  C          15       0.750000 0.250000 0.000000 x
         x  C          16       0.833333 0.333333 0.000000 x
         x  C          17       0.000000 0.500000 0.000000 x
         x  C          18       0.083333 0.583333 0.000000 x
         x  C          19       0.250000 0.500000 0.000000 x
         x  C          20       0.333333 0.583333 0.000000 x
         x  C          21       0.500000 0.500000 0.000000 x
         x  C          22       0.583333 0.583333 0.000000 x
         x  C          23       0.750000 0.500000 0.000000 x
         x  C          24       0.833333 0.583333 0.000000 x
         x  C          25       0.000000 0.750000 0.000000 x
         x  C          26       0.083333 0.833333 0.000000 x
         x  C          27       0.250000 0.750000 0.000000 x
         x  C          28       0.333333 0.833333 0.000000 x
         x  C          29       0.500000 0.750000 0.000000 x
         x  C          30       0.583333 0.833333 0.000000 x
         x  C          31       0.750000 0.750000 0.000000 x
         x  C          32       0.833333 0.833333 0.000000 x
         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx

                     No user defined ionic velocities

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

                           Mass of species in AMU
                                 C 12.0109997

                        Electric Quadrupole Moment (Barn)
                                 C 1.0000000 No Isotope Defined

                        Files used for pseudopotentials:
                                 C C_00PBE.usp

                        -------------------------------
                           k-Points For BZ Sampling
                        -------------------------------
                     MP grid size for SCF calculation is  7  7  1
                     Number of kpoints used =       25

         +++++++++++++++++++++++++++++++++++++++++++++++++++++++
         +  Number    Fractional coordinates       Weight  +
         +-----------------------------------------------------+
         +    1 0.428571 0.428571 0.000000 0.0408163  +
         +    2 0.428571 0.285714 0.000000 0.0408163  +
         +    3 0.428571 0.142857 0.000000 0.0408163  +
         +    4 0.428571 0.000000 0.000000 0.0408163  +
         +    5 0.428571  -0.142857 0.000000 0.0408163  +
         +    6 0.428571  -0.285714 0.000000 0.0408163  +
         +    7 0.428571  -0.428571 0.000000 0.0408163  +
         +    8 0.285714 0.428571 0.000000 0.0408163  +
         +    9 0.285714 0.285714 0.000000 0.0408163  +
         + 10 0.285714 0.142857 0.000000 0.0408163  +
         + 11 0.285714 0.000000 0.000000 0.0408163  +
         + 12 0.285714  -0.142857 0.000000 0.0408163  +
         + 13 0.285714  -0.285714 0.000000 0.0408163  +
         + 14 0.285714  -0.428571 0.000000 0.0408163  +
         + 15 0.142857 0.428571 0.000000 0.0408163  +
         + 16 0.142857 0.285714 0.000000 0.0408163  +
         + 17 0.142857 0.142857 0.000000 0.0408163  +
         + 18 0.142857 0.000000 0.000000 0.0408163  +
         + 19 0.142857  -0.142857 0.000000 0.0408163  +
         + 20 0.142857  -0.285714 0.000000 0.0408163  +
         + 21 0.142857  -0.428571 0.000000 0.0408163  +
         + 22 0.000000 0.428571 0.000000 0.0408163  +
         + 23 0.000000 0.285714 0.000000 0.0408163  +
         + 24 0.000000 0.142857 0.000000 0.0408163  +
         + 25 0.000000 0.000000 0.000000 0.0204082  +
         +++++++++++++++++++++++++++++++++++++++++++++++++++++++

                        -------------------------------
                           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

                     Centre of mass is NOT constrained

                     Number of cell constraints= 6
                     Cell constraints are:  0 0 0 0 0 0

                     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                            936.0 MB    143.8 MB |
| Electronic energy minimisation requirements       831.8 MB    699.8 MB |
|                                              ----------------------------- |
| Approx. total storage required per node          1767.7 MB    843.6 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Out of RAM for coeffs in wave_allocate_wv
Current trace stack:
wave_allocate_wv
electronic_initialise
electronic_minimisation
check_elec_ground_state
castep
Out of RAM for coeffs in wave_allocate_wv
Current trace stack:
wave_allocate_wv
electronic_initialise
electronic_minimisation
check_elec_ground_state
castep
forrtl: severe (47): write to READONLY file, unit 60, file C:\DOCUME~1\ALLUSE~1\APPLIC~1\Accelrys\MATERI~1\4.4\Gateway\root_default\dsd\jobs\FFI17\killfile
Image             PC       Routine          Line       Source
castepexe_mpi.exe  010704B6  Unknown             Unknown  Unknown
castepexe_mpi.exe  0106DB85  Unknown             Unknown  Unknown
castepexe_mpi.exe  0101E3DC  Unknown             Unknown  Unknown
castepexe_mpi.exe  0101DF15  Unknown             Unknown  Unknown
castepexe_mpi.exe  00FECA36  Unknown             Unknown  Unknown
castepexe_mpi.exe  00441DE0  Unknown             Unknown  Unknown
castepexe_mpi.exe  0045D31C  Unknown             Unknown  Unknown
castepexe_mpi.exe  0071C977  Unknown             Unknown  Unknown
castepexe_mpi.exe  0086A307  Unknown             Unknown  Unknown
castepexe_mpi.exe  0083500F  Unknown             Unknown  Unknown
castepexe_mpi.exe  00B2A0A0  Unknown             Unknown  Unknown
castepexe_mpi.exe  00B15353  Unknown             Unknown  Unknown
castepexe_mpi.exe  0101D4BD  Unknown             Unknown  Unknown
castepexe_mpi.exe  00FC92D6  Unknown             Unknown  Unknown
kernel32.dll    7C817077  Unknown             Unknown  Unknown
MPI Application rank 0 exited before MPI_Finalize() with status 1

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5樓2011-03-16 17:34:06

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who1981114

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我重裝了一次，還是運行不了！請幫忙！謝了

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6樓2011-03-16 17:35:34

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lbambool

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★
youzhizhe(金幣+1): 鼓勵交流。 2011-03-17 11:19:16

不好意思啊，還是看不出問題所在，換一個lic文件試試呢？

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7樓2011-03-16 20:47:35

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who1981114

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引用回帖:

Originally posted by lbambool at 2011-03-16 20:47:35:
不好意思啊，還是看不出問題所在，換一個lic文件試試呢？

感覺這想偽造品，出錯！我也不知道咋整了

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8樓2011-03-16 22:17:07

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zzy870720z

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★ ★
who1981114(金幣+1):謝謝參與
youzhizhe(金幣+1): 謝謝交流。 2011-03-17 11:18:53

Out of RAM for coeffs in wave_allocate_wv
會不會是內(nèi)存不足？

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9樓2011-03-17 08:20:43

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可能！所以，我現(xiàn)在想用Dmol算，看看結(jié)果

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10樓2011-03-17 10:12:20

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[考研] 268求調(diào)劑 +7	好運連綿不絕 2026-03-12	8/400	2026-03-17 20:28 by xilongliang
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[考研] 085600材料與化工求調(diào)劑 +5	緒幸與子 2026-03-17	5/250	2026-03-17 16:40 by laoshidan
[考博] 東華理工大學(xué)化材專業(yè)26屆碩士博士申請 +6	zlingli 2026-03-13	6/300	2026-03-15 20:00 by ryzcf
[考研] 26考研一志愿中國石油大學(xué)(華東)305分求調(diào)劑 +3	嘉年新程 2026-03-15	3/150	2026-03-15 13:58 by 哈哈哈哈嘿嘿嘿
[考研] 289求調(diào)劑 +4	這么名字咋樣 2026-03-14	6/300	2026-03-14 18:58 by userper
[考研] 復(fù)試調(diào)劑 +3	呼呼？~+123456 2026-03-14	3/150	2026-03-14 16:53 by WTUChen
[考研] 330求調(diào)劑 +3	?醬給調(diào)劑跪了 2026-03-13	3/150	2026-03-14 10:13 by JourneyLucky
[考研] 材料與化工求調(diào)劑一志愿 985 總分 295 +8	dream…… 2026-03-12	8/400	2026-03-13 22:17 by 星空星月
[考研] 329求調(diào)劑 +3	miaodesi 2026-03-12	4/200	2026-03-13 20:53 by 18595523086
[考研] 求調(diào)劑 +5	一定有學(xué)上- 2026-03-12	5/250	2026-03-13 18:31 by ms629
[考研] 290求調(diào)劑 +3	ADT 2026-03-13	3/150	2026-03-13 10:19 by peike

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