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北京石油化工学院2026年研究生招生接收调剂公告

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doradl

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 320.5
帖子: 9
在线: 3.7小时
虫号: 1992409
注册: 2012-09-11
专业: 金属材料的制备科学与跨学

[求助] castrp计算出错，不知什么原因，求大神解答

+-------------------------------------------------+
|                                              |
|    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 5.0  |
| 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,          |
| E. McNellis, J. Meyer                         |
|                                              |
| Copyright (c) 2000 - 2009                      |
|                                              |
| 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 i686-windows-msvc2008 on Oct 22 2009

License checkout of MS_castep successful

Pseudo atomic calculation performed for Li 1s2 2s1

Converged in 17 iterations to a total energy of -188.0228 eV

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 P 3s2 3p3

Converged in 12 iterations to a total energy of -174.1997 eV

Pseudo atomic calculation performed for V 3s2 3p6 3d3 4s2

Converged in 36 iterations to a total energy of -1967.6886 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                      : LVP5.check
type of calculation                         : single point energy
stress calculation                            : off
density difference calculation                : off
electron localisation func (ELF) calculation : off
Hirshfeld analysis                            : 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 (101959799)
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
<beta|phi> representation                   : reciprocal space

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

basis set accuracy                            : MEDIUM
plane wave basis set cut-off                : 300.0000 eV
size of standard grid                         :    1.7500
largest prime factor in FFT                   :       5
finite basis set correction                   : none

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

number of  electrons                         :  488.0
net charge of system                         :  0.000
net spin of system                         :  0.000
number of  up  spins                         :  244.0
number of down spins                         :  244.0
treating system as non-spin-polarized
number of bands                               :       293

********************* 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          : 0.5461E-06 eV
max force / atom convergence tol.             : ignored
convergence tolerance window                :       3 cycles
max. number of SCF cycles                   :       200
number of fixed-spin iterations             :       10
smearing scheme                               : Gaussian
smearing width                               : 0.1000    eV
Fermi energy convergence tolerance          : 0.5461E-07 eV

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

density-mixing scheme                         : Pulay
max. length of mixing history                :       20
charge density mixing amplitude             : 0.5000
charge density mixing g-vector                :  1.500    1/A

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


                        -------------------------------
                                    Unit Cell
                        -------------------------------
      Real Lattice(A)                   Reciprocal Lattice(1/A)
8.6051139 0.0000000  -0.0914677       0.7301688 0.0000000 0.0000000
0.0000000 8.5917000 0.0000000       0.0000000 0.7313087 0.0000000
0.0000000 0.0000000  12.0370000       0.0055485 0.0000000 0.5219893

                     Lattice parameters(A)    Cell Angles
                  a = 8.605600       alpha = 90.000000
                  b = 8.591700       beta  = 90.609000
                  c = 12.037000       gamma = 90.000000

                     Current cell volume =  889.926189    A**3

                        -------------------------------
                                 Cell Contents
                        -------------------------------
                     Total number of ions in cell = 80
                  Total number of species in cell = 4
                     Max number of any one species = 48

         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
         x  Element Atom       Fractional coordinates of atoms  x
         x          Number          u       v       w    x
         x----------------------------------------------------------x
         x  Li          1       0.202000 0.781000 0.182000 x
         x  Li          2       0.934000 0.312000 0.226000 x
         x  Li          3       0.576000 0.429000 0.207000 x
         x  Li          4       -0.202000 1.281000 0.318000 x
         x  Li          5       -0.934000 0.812000 0.274000 x
         x  Li          6       -0.576000 0.929000 0.293000 x
         x  Li          7       -0.202000  -0.781000  -0.182000 x
         x  Li          8       -0.934000  -0.312000  -0.226000 x
         x  Li          9       -0.576000  -0.429000  -0.207000 x
         x  Li       10       0.202000  -0.281000 0.682000 x
         x  Li       11       0.934000 0.188000 0.726000 x
         x  Li       12       0.576000 0.071000 0.707000 x
         x  O          1       0.927600 0.116300 0.146300 x
         x  O          2       0.148200 0.976900 0.240400 x
         x  O          3       0.172700 0.051600 0.034600 x
         x  O          4       0.161800 0.260900 0.184500 x
         x  O          5       0.422900 0.091200 0.326700 x
         x  O          6       0.695900 0.004500 0.284100 x
         x  O          7       0.641600 0.087600 0.477200 x
         x  O          8       0.643700 0.293300 0.314300 x
         x  O          9       0.950900 0.128400 0.569500 x
         x  O          10       0.930700 0.319400 0.402800 x
         x  O          11       0.172500 0.163000 0.431400 x
         x  O          12       0.105900 0.366200 0.576100 x
         x  O          13       -0.927600 0.616300 0.353700 x
         x  O          14       -0.148200 1.476900 0.259600 x
         x  O          15       -0.172700 0.551600 0.465400 x
         x  O          16       -0.161800 0.760900 0.315500 x
         x  O          17       -0.422900 0.591200 0.173300 x
         x  O          18       -0.695900 0.504500 0.215900 x
         x  O          19       -0.641600 0.587600 0.022800 x
         x  O          20       -0.643700 0.793300 0.185700 x
         x  O          21       -0.950900 0.628400  -0.069500 x
         x  O          22       -0.930700 0.819400 0.097200 x
         x  O          23       -0.172500 0.663000 0.068600 x
         x  O          24       -0.105900 0.866200  -0.076100 x
         x  O          25       -0.927600  -0.116300  -0.146300 x
         x  O          26       -0.148200  -0.976900  -0.240400 x
         x  O          27       -0.172700  -0.051600  -0.034600 x
         x  O          28       -0.161800  -0.260900  -0.184500 x
         x  O          29       -0.422900  -0.091200  -0.326700 x
         x  O          30       -0.695900  -0.004500  -0.284100 x
         x  O          31       -0.641600  -0.087600  -0.477200 x
         x  O          32       -0.643700  -0.293300  -0.314300 x
         x  O          33       -0.950900  -0.128400  -0.569500 x
         x  O          34       -0.930700  -0.319400  -0.402800 x
         x  O          35       -0.172500  -0.163000  -0.431400 x
         x  O          36       -0.105900  -0.366200  -0.576100 x
         x  O          37       0.927600 0.383700 0.646300 x
         x  O          38       0.148200  -0.476900 0.740400 x
         x  O          39       0.172700 0.448400 0.534600 x
         x  O          40       0.161800 0.239100 0.684500 x
         x  O          41       0.422900 0.408800 0.826700 x
         x  O          42       0.695900 0.495500 0.784100 x
         x  O          43       0.641600 0.412400 0.977200 x
         x  O          44       0.643700 0.206700 0.814300 x
         x  O          45       0.950900 0.371600 1.069500 x
         x  O          46       0.930700 0.180600 0.902800 x
         x  O          47       0.172500 0.337000 0.931400 x
         x  O          48       0.105900 0.133800 1.076100 x
         x  P          1       0.106900 0.099600 0.158600 x
         x  P          2       0.607800 0.114900 0.355200 x
         x  P          3       0.039500 0.250900 0.488500 x
         x  P          4       -0.106900 0.599600 0.341400 x
         x  P          5       -0.607800 0.614900 0.144800 x
         x  P          6       -0.039500 0.750900 0.011500 x
         x  P          7       -0.106900  -0.099600  -0.158600 x
         x  P          8       -0.607800  -0.114900  -0.355200 x
         x  P          9       -0.039500  -0.250900  -0.488500 x
         x  P          10       0.106900 0.400400 0.658600 x
         x  P          11       0.607800 0.385100 0.855200 x
         x  P          12       0.039500 0.249100 0.988500 x
         x  V          1       0.251030 0.459350 0.109360 x
         x  V          2       0.753070 0.474510 0.390380 x
         x  V          3       -0.251030 0.959350 0.390640 x
         x  V          4       -0.753070 0.974510 0.109620 x
         x  V          5       -0.251030  -0.459350  -0.109360 x
         x  V          6       -0.753070  -0.474510  -0.390380 x
         x  V          7       0.251030 0.040650 0.609360 x
         x  V          8       0.753070 0.025490 0.890380 x
         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx

                     No user defined ionic velocities

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

                           Mass of species in AMU
                                 Li 6.9400001
                                 O 15.9989996
                                 P 30.9740009
                                 V 50.9410019

                        Electric Quadrupole Moment (Barn)
                                 Li -0.0401000 Isotope  7
                                 O -0.0255800 Isotope 17
                                 P 1.0000000 No Isotope Defined
                                 V -0.0520000 Isotope 51

                        Files used for pseudopotentials:
                                 Li Li_00PBE.usp
                                 O O_00PBE.usp
                                 P P_00PBE.usp
                                 V V_00PBE.usp

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

         +++++++++++++++++++++++++++++++++++++++++++++++++++++++
         +  Number    Fractional coordinates       Weight  +
         +-----------------------------------------------------+
         +    1 0.000000 0.000000 0.000000 1.0000000  +
         +++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                  Number of symmetry operations =          4
      There are no ionic constraints specified or generated for this cell
                  Maximum deviation from symmetry = 0.267275E-14    ANG
            Point group of crystal =    5: C2h, 2/m, 2/m
         Set iprint > 1 for details on symmetry rotations/translations

                     Centre of mass is NOT constrained

                     Number of cell constraints= 2
                     Cell constraints are:  1 2 3 0 5 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                            182.5 MB    231.9 MB |
| Electronic energy minimisation requirements       84.2 MB       23.3 MB |
|                                              ----------------------------- |
| Approx. total storage required per node          266.7 MB    255.3 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
------------------------------------------------------------------------ <-- SCF
SCF loop    Energy          Fermi          Energy gain    Timer <-- SCF
                           energy       per atom       (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -3.52710641E+004  5.62727949E+001                      24.54  <-- SCF
   1  -4.01308596E+004  5.69339021E+000 6.07474435E+001    78.45  <-- SCF
   2  -4.10503807E+004  4.25491473E+000 1.14940139E+001    130.76  <-- SCF
   3  -4.10816661E+004  4.19410677E+000 3.91068425E-001    176.03  <-- SCF
   4  -4.11798187E+004  3.40277493E+000 1.22690670E+000    228.03  <-- SCF
   5  -4.09801166E+004  6.16487790E+000  -2.49627601E+000    284.28  <-- SCF
   6  -4.09739773E+004  4.98393747E+000  -7.67413055E-002    336.17  <-- SCF
   7  -4.09721382E+004  5.29478646E+000  -2.29888202E-002    386.54  <-- SCF
   8  -4.09708929E+004  5.51801131E+000  -1.55665521E-002    436.24  <-- SCF
   9  -4.09696598E+004  5.46655451E+000  -1.54128879E-002    484.02  <-- SCF
   10  -4.09696643E+004  5.43260419E+000 5.60720150E-005    533.59  <-- SCF
   11  -4.09699564E+004  5.44222658E+000 3.65053974E-003    581.07  <-- SCF
   12  -4.09699167E+004  5.46585208E+000  -4.95974682E-004    630.95  <-- SCF
   13  -4.09698936E+004  5.45348585E+000  -2.88291328E-004    680.29  <-- SCF
   14  -4.09698653E+004  5.47399287E+000  -3.53903868E-004    728.31  <-- SCF
   15  -4.09699239E+004  5.47566957E+000 7.32005781E-004    777.06  <-- SCF
   16  -4.09699255E+004  5.47479411E+000 2.07364904E-005    814.96  <-- SCF
   17  -4.09699260E+004  5.47562512E+000 6.00940593E-006    850.25  <-- SCF
   18  -4.09699261E+004  5.47579614E+000 1.80021259E-006    884.42  <-- SCF
   19  -4.09699261E+004  5.47594611E+000 4.36185746E-008    916.86  <-- SCF
------------------------------------------------------------------------ <-- SCF

Final energy, E          =  -40969.64061122    eV
Final free energy (E-TS) =  -40969.92614674    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -40969.78337898    eV

Writing model to LVP5.check

***************** Symmetrised Forces *****************
*                                                 *
*          Cartesian components (eV/A)          *
* -------------------------------------------------- *
*                x          y          z    *
*                                                 *
* Li       1    -7.63220    -4.34809    2.45975 *
* Li       2    3.09459    -0.80674    -3.07788 *
* Li       3    0.57025    -5.56415    0.63759 *
* Li       4    7.63220    -4.34809    -2.45975 *
* Li       5    -3.09459    -0.80674    3.07788 *
* Li       6    -0.57025    -5.56415    -0.63759 *
* Li       7    7.63220    4.34809    -2.45975 *
* Li       8    -3.09459    0.80674    3.07788 *
* Li       9    -0.57025    5.56415    -0.63759 *
* Li    10    -7.63220    4.34809    2.45975 *
* Li    11    3.09459    0.80674    -3.07788 *
* Li    12    0.57025    5.56415    0.63759 *
* O       1    -4.51247    -2.07459    5.73171 *
* O       2    1.14181    -0.80051    6.80933 *
* O       3    5.46777    -4.74818 -63.81797 *
* O       4    3.48669    5.49940    6.90284 *
* O       5    5.21051    5.21966    1.57020 *
* O       6    -7.01965    4.61799 -25.86182 *
* O       7    -0.70397    1.49375    1.56363 *
* O       8    -9.83514    -3.42122    0.36916 *
* O       9    2.06510    1.89081    -3.20301 *
* O       10    1.99384    0.76501    2.19787 *
* O       11    -0.90459    2.92160    2.41027 *
* O       12 -23.88591 -51.33326 -79.99507 *
* O       13    4.51247    -2.07459    -5.73171 *
* O       14    -1.14181    -0.80051    -6.80933 *
* O       15    -5.46777    -4.74818    63.81797 *
* O       16    -3.48669    5.49940    -6.90284 *
* O       17    -5.21051    5.21966    -1.57020 *
* O       18    7.01965    4.61799    25.86182 *
* O       19    0.70397    1.49375    -1.56363 *
* O       20    9.83514    -3.42122    -0.36916 *
* O       21    -2.06510    1.89081    3.20301 *
* O       22    -1.99384    0.76501    -2.19787 *
* O       23    0.90459    2.92160    -2.41027 *
* O       24    23.88591 -51.33326    79.99507 *
* O       25    4.51247    2.07459    -5.73171 *
* O       26    -1.14181    0.80051    -6.80933 *
* O       27    -5.46777    4.74818    63.81797 *
* O       28    -3.48669    -5.49940    -6.90284 *
* O       29    -5.21051    -5.21966    -1.57020 *
* O       30    7.01965    -4.61799    25.86182 *
* O       31    0.70397    -1.49375    -1.56363 *
* O       32    9.83514    3.42122    -0.36916 *
* O       33    -2.06510    -1.89081    3.20301 *
* O       34    -1.99384    -0.76501    -2.19787 *
* O       35    0.90459    -2.92160    -2.41027 *
* O       36    23.88591    51.33326    79.99507 *
* O       37    -4.51247    2.07459    5.73171 *
* O       38    1.14181    0.80051    6.80933 *
* O       39    5.46777    4.74818 -63.81797 *
* O       40    3.48669    -5.49940    6.90284 *
* O       41    5.21051    -5.21966    1.57020 *
* O       42    -7.01965    -4.61799 -25.86182 *
* O       43    -0.70397    -1.49375    1.56363 *
* O       44    -9.83514    3.42122    0.36916 *
* O       45    2.06510    -1.89081    -3.20301 *
* O       46    1.99384    -0.76501    2.19787 *
* O       47    -0.90459    -2.92160    2.41027 *
* O       48 -23.88591    51.33326 -79.99507 *
* P       1 -15.18440 -12.28534 100.61612 *
* P       2 -16.77969    14.39766    -2.88950 *
* P       3    -5.14216 -15.60627    -3.64102 *
* P       4    15.18440 -12.28534 -100.61612 *
* P       5    16.77969    14.39766    2.88950 *
* P       6    5.14216 -15.60627    3.64102 *
* P       7    15.18440    12.28534 -100.61612 *
* P       8    16.77969 -14.39766    2.88950 *
* P       9    5.14216    15.60627    3.64102 *
* P       10 -15.18440    12.28534 100.61612 *
* P       11 -16.77969 -14.39766    -2.88950 *
* P       12    -5.14216    15.60627    -3.64102 *
* V       1 -19.99392 -18.90235 -26.04345 *
* V       2 -41.04174 -37.64317 -26.31113 *
* V       3    19.99392 -18.90235    26.04345 *
* V       4    41.04174 -37.64317    26.31113 *
* V       5    19.99392    18.90235    26.04345 *
* V       6    41.04174    37.64317    26.31113 *
* V       7 -19.99392    18.90235 -26.04345 *
* V       8 -41.04174    37.64317 -26.31113 *
*                                                 *
******************************************************

Writing model to LVP5.check

Writing analysis data to LVP5.castep_bin
Initialisation time =    3.76 s
Calculation time = 964.15 s
Finalisation time =    0.66 s
Total time       = 968.56 s
我的出错文件是这样，不知道是什么愿意，求帮助。

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1楼 2013-09-18 10:59:28

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souledge

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至少这个文件的信息是，计算完成，没有出错……

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思想重于技巧，内涵重于表象

4楼2013-09-18 11:21:07

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怒冲星河

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不知楼主算的什么性质

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2楼2013-09-18 11:05:10

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doradl

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2楼: Originally posted by 怒冲星河 at 2013-09-18 11:05:10
不知楼主算的什么性质

只是算能带和态密度。

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3楼2013-09-18 11:11:36

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怒冲星河

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4楼: Originally posted by souledge at 2013-09-18 11:21:07
至少这个文件的信息是，计算完成，没有出错……

同意

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5楼2013-09-18 11:27:15

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doradl

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4楼: Originally posted by souledge at 2013-09-18 11:21:07
至少这个文件的信息是，计算完成，没有出错……

计算完了之后会出现这么一个对话框，the job has failed.download any results generated so far?点YES后就出现上面那个文件。

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6楼2013-09-18 13:11:54

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doradl

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4楼: Originally posted by souledge at 2013-09-18 11:21:07
至少这个文件的信息是，计算完成，没有出错……

还有就是收敛问题，这个怎么知道收敛不收敛啊。

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7楼2013-09-18 13:13:45

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6楼: Originally posted by doradl at 2013-09-18 13:11:54
计算完了之后会出现这么一个对话框，the job has failed.download any results generated so far?点YES后就出现上面那个文件。...

1，给出的*.castep文件其实仅仅是总能计算（SCF）的结果文件，所以这一步没有问题，不代表Band Structure和DOS的计算没有问题；
2，LZ的模型很大，虽然在做SCF时没有什么问题，但是对于NSCF的计算，可能会有内存不足。而且，LZ只使用Gamma点进行了自洽计算，在非自洽时不保证所有K点都能很好的求解，虽然CASTEP的确基本不出现对角化错误的毛病（出了错也好像不这么显示的样子）。

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8楼2013-09-18 13:29:19

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doradl

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8楼: Originally posted by souledge at 2013-09-18 13:29:19
1，给出的*.castep文件其实仅仅是总能计算（SCF）的结果文件，所以这一步没有问题，不代表Band Structure和DOS的计算没有问题；
2，LZ的模型很大，虽然在做SCF时没有什么问题，但是对于NSCF的计算，可能会有内存不 ...

那要怎么解决啊，我也是才接触这个软件，不怎么懂。

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9楼2013-09-18 14:07:25

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你看一下其他*.castep文件是怎么样的，比如说*DOS.castep

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10楼2013-09-18 19:52:20

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