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[交流] 【求助】为什么abinit-6.2.3 tutorial 里面的lesson3运行不了?已有3人参与

我运行tutorial lesson 1 和 lesson 2 都没有问题,但是lesson3却得不到结果,log文件也不完整,也看不出什么错误!
不知道是不是原文件有问题.
请求大牛们指教1

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frank_zhan,zy2zhan@gmail.com

1楼2010-10-04 21:45:32

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★
mazuju028(金币+1):谢谢交流 2010-10-04 22:21:24

lesson3是什么任务？
出现的错误信息提示是什么？
请贴出来让大家分析分析。

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储氢家族欢迎储氢研究者！

2楼2010-10-04 22:02:44

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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lesson3的内容是:
Content of lesson 3

* 3.1 Computing the total energy of silicon at fixed number of k points.
* 3.2 Starting the convergence study with respect to k points
* 3.3 Actually performing the convergence study with respect to k points
* 3.4 Determination of the lattice parameters
* 3.5 Computing the band structure
我也是按照lesson 1&2一样运行.
in.files如下:
t31.in
t3x.out
t3xi
t3xo
t3x
14si.pspnc
out文件结果如下:
Version 6.2.3  of ABINIT
.(sequential version, prepared for a i686_linux_gnu4.3 computer)

.Copyright (C) 1998-2010 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Mon  4 Oct 2010.

- input  file -> t31.in
- output file -> t3x.out
- root for input  files -> t3xi
- root for output files -> t3xo

Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc =       0  ionmov =       0 iscf =       7 xclevel =       1
  lmnmax =       2 lnmax =       2 mband =       5  mffmem =       1
P  mgfft =       20 mkmem =       2 mpssoang=       3    mpw =    289
  mqgrid =    3001 natom =       2 nfft =    8000 nkpt =       2
  nloalg =       4  nspden =       1 nspinor =       1  nsppol =       1
nsym =       48  n1xccc =    2501  ntypat =       1  occopt =       1
================================================================================
P This job should need less than                      2.905 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :    0.046 Mbytes ; DEN or POT disk file :    0.063 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
         acell 1.0180000000E+01  1.0180000000E+01  1.0180000000E+01 Bohr
            amu 2.80855000E+01
         diemac 1.20000000E+01
         ecut 8.00000000E+00 Hartree
            kpt -2.50000000E-01  5.00000000E-01  0.00000000E+00
                  -2.50000000E-01  0.00000000E+00  0.00000000E+00
      kptrlen 2.03600000E+01
      kptrlatt 2 -2  2  -2  2  2  -2 -2  2
P          mkmem       2
         natom       2
         nband       5
         ngfft       20    20    20
         nkpt       2
         nstep       10
         nsym       48
         ntypat       1
            occ 2.000000  2.000000  2.000000  2.000000  0.000000
         rprim 0.0000000000E+00  5.0000000000E-01  5.0000000000E-01
                  5.0000000000E-01  0.0000000000E+00  5.0000000000E-01
                  5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
         shiftk 5.00000000E-01  5.00000000E-01  5.00000000E-01
      spgroup    227
         symrel 1  0  0 0  1  0 0  0  1    -1  0  0 0 -1  0 0  0 -1
                  0 -1  1 0 -1  0 1 -1  0    0  1 -1 0  1  0  -1  1  0
                  -1  0  0  -1  0  1  -1  1  0    1  0  0 1  0 -1 1 -1  0
                  0  1 -1 1  0 -1 0  0 -1    0 -1  1  -1  0  1 0  0  1
                  -1  0  0  -1  1  0  -1  0  1    1  0  0 1 -1  0 1  0 -1
                  0 -1  1 1 -1  0 0 -1  0    0  1 -1  -1  1  0 0  1  0
                  1  0  0 0  0  1 0  1  0    -1  0  0 0  0 -1 0 -1  0
                  0  1 -1 0  0 -1 1  0 -1    0 -1  1 0  0  1  -1  0  1
                  -1  0  1  -1  1  0  -1  0  0    1  0 -1 1 -1  0 1  0  0
                  0 -1  0 1 -1  0 0 -1  1    0  1  0  -1  1  0 0  1 -1
                  1  0 -1 0  0 -1 0  1 -1    -1  0  1 0  0  1 0 -1  1
                  0  1  0 0  0  1 1  0  0    0 -1  0 0  0 -1  -1  0  0
                  1  0 -1 0  1 -1 0  0 -1    -1  0  1 0 -1  1 0  0  1
                  0 -1  0 0 -1  1 1 -1  0    0  1  0 0  1 -1  -1  1  0
                  -1  0  1  -1  0  0  -1  1  0    1  0 -1 1  0  0 1 -1  0
                  0  1  0 1  0  0 0  0  1    0 -1  0  -1  0  0 0  0 -1
                  0  0 -1 0  1 -1 1  0 -1    0  0  1 0 -1  1  -1  0  1
                  1 -1  0 0 -1  1 0 -1  0    -1  1  0 0  1 -1 0  1  0
                  0  0  1 1  0  0 0  1  0    0  0 -1  -1  0  0 0 -1  0
                  -1  1  0  -1  0  0  -1  0  1    1 -1  0 1  0  0 1  0 -1
                  0  0  1 0  1  0 1  0  0    0  0 -1 0 -1  0  -1  0  0
                  1 -1  0 0 -1  0 0 -1  1    -1  1  0 0  1  0 0  1 -1
                  0  0 -1 1  0 -1 0  1 -1    0  0  1  -1  0  1 0 -1  1
                  -1  1  0  -1  0  1  -1  0  0    1 -1  0 1  0 -1 1  0  0
         tnons 0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
         toldfe 1.00000000E-06 Hartree
         typat 1  1
            wtk    0.75000 0.25000
         xangst 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                  1.3467559959E+00  1.3467559959E+00  1.3467559959E+00
         xcart 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                  2.5450000000E+00  2.5450000000E+00  2.5450000000E+00
         xred 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                  2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
         znucl    14.00000

================================================================================

chkinp: Checking input parameters for consistency.

================================================================================
== DATASET  1 ==================================================================

Exchange-correlation functional for the present dataset will be:
  LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:

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frank_zhan,zy2zhan@gmail.com

3楼2010-10-04 22:48:35

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

frank_zhan

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log文件如下;
ABINIT

  Give name for formatted input file:
t31.in
  Give name for formatted output file:
t3x.out
  Give root name for generic input files:
t3xi
  Give root name for generic output files:
t3xo
  Give root name for generic temporary files:
t3x

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
  Version    : 6.2.3
  Build target  : i686_linux_gnu4.3
  Build date : 20101003

=== Compiler Suite ===
  C compiler    : gnu4.3
  CFLAGS          :  -g -O2
  C++ compiler    : gnu4.3
  CXXFLAGS       :  -g -O2
  Fortran compiler : gnu4.3
  FCFLAGS       :  -g -ffree-line-length-none
  FC_LDFLAGS    :

=== Optimizations ===
  Debug level       : yes
  Optimization level : standard
  Architecture    : unknown_unknown

=== MPI ===
  Parallel build : no
  Parallel I/O : no

=== Linear algebra ===
  Library flavor : @linalg_flavor@
  Use ScaLAPACK  : no

=== Plug-ins ===
  BigDFT : yes
  ETSF I/O  : yes
  LibXC    : yes
  FoX    : no
  NetCDF : yes
  Wannier90 : yes

=== Experimental features ===
  Bindings          : no
  Exports          : no
  GW double-precision : no
  Macroave build    : yes

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

                  CC_GNU                CXX_GNU                   FC_GNU

            HAVE_BIGDFT             HAVE_ETSF_IO             HAVE_FC_EXIT

         HAVE_FC_FLUSH          HAVE_FC_GAMMA          HAVE_FC_GETENV

   HAVE_FC_ISO_C_BINDING       HAVE_FC_LONG_LINES             HAVE_FC_NULL

      HAVE_FORTRAN2003             HAVE_LIBXC             HAVE_NETCDF

         HAVE_OS_LINUX             HAVE_STDIO_H          HAVE_WANNIER90

            USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input  file -> t31.in
- output file -> t3x.out
- root for input  files -> t3xi
- root for output files -> t3xo

instrng : 55 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is 14si.pspnc
  read the values zionpsp=  4.0 , pspcod= 1 , lmax= 2

inpspheads : deduce mpsang  = 3, n1xccc  =2501.

invars1m : enter jdtset=    0
invars1 : treat image number    1

symlatt : the Bravais lattice is cF (face-centered cubic)
  xred is defined in input file
ingeo : takes atomic coordinates from input array xred

symlatt : the Bravais lattice is cF (face-centered cubic)
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symaxes : the symmetry operation no. 3 is a 2-axis
symplanes : the symmetry operation no. 4 is a d plane
symaxes : the symmetry operation no. 5 is a 2-axis
symplanes : the symmetry operation no. 6 is a d plane
symaxes : the symmetry operation no. 7 is a 2-axis
symplanes : the symmetry operation no. 8 is a d plane
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no.  10 is a 2_1-axis
symspgr : the symmetry operation no.  11 is a -4 axis
symaxes : the symmetry operation no.  12 is a 4_1 or 4_3-axis
symplanes : the symmetry operation no.  13 is a mirror plane
symaxes : the symmetry operation no.  14 is a 2-axis
symspgr : the symmetry operation no.  15 is a -4 axis
symaxes : the symmetry operation no.  16 is a 4_1 or 4_3-axis
symaxes : the symmetry operation no.  17 is a 3-axis
symspgr : the symmetry operation no.  18 is a -3 axis
symaxes : the symmetry operation no.  19 is a 3-axis
symspgr : the symmetry operation no.  20 is a -3 axis
symaxes : the symmetry operation no.  21 is a 3-axis
symspgr : the symmetry operation no.  22 is a -3 axis
symaxes : the symmetry operation no.  23 is a 3-axis
symspgr : the symmetry operation no.  24 is a -3 axis
symplanes : the symmetry operation no.  25 is a mirror plane
symaxes : the symmetry operation no.  26 is a 2_1-axis
symspgr : the symmetry operation no.  27 is a -4 axis
symaxes : the symmetry operation no.  28 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no.  29 is a -4 axis
symaxes : the symmetry operation no.  30 is a 4_1 or 4_3-axis
symplanes : the symmetry operation no.  31 is a mirror plane
symaxes : the symmetry operation no.  32 is a 2-axis
symaxes : the symmetry operation no.  33 is a 3-axis
symspgr : the symmetry operation no.  34 is a -3 axis
symaxes : the symmetry operation no.  35 is a 3-axis
symspgr : the symmetry operation no.  36 is a -3 axis
symaxes : the symmetry operation no.  37 is a 3-axis
symspgr : the symmetry operation no.  38 is a -3 axis
symaxes : the symmetry operation no.  39 is a 3-axis
symspgr : the symmetry operation no.  40 is a -3 axis
symplanes : the symmetry operation no.  41 is a mirror plane
symaxes : the symmetry operation no.  42 is a 2-axis
symplanes : the symmetry operation no.  43 is a mirror plane
symaxes : the symmetry operation no.  44 is a 2_1-axis
symspgr : the symmetry operation no.  45 is a -4 axis
symaxes : the symmetry operation no.  46 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no.  47 is a -4 axis
symaxes : the symmetry operation no.  48 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no.  49 is a pure translation
symspgr : the symmetry operation no.  50 is an inversion
symaxes : the symmetry operation no.  51 is a 2_1-axis
symplanes : the symmetry operation no.  52 is a d plane
symaxes : the symmetry operation no.  53 is a 2_1-axis
symplanes : the symmetry operation no.  54 is a d plane
symaxes : the symmetry operation no.  55 is a 2-axis
symplanes : the symmetry operation no.  56 is a d plane
symplanes : the symmetry operation no.  57 is a tertiary m plane
symaxes : the symmetry operation no.  58 is a 2-axis
symspgr : the symmetry operation no.  59 is a -4 axis
symaxes : the symmetry operation no.  60 is a 4_1 or 4_3-axis
symplanes : the symmetry operation no.  61 is a tertiary m plane
symaxes : the symmetry operation no.  62 is a 2_1-axis
symspgr : the symmetry operation no.  63 is a -4 axis
symaxes : the symmetry operation no.  64 is a 4_1 or 4_3-axis
symaxes : the symmetry operation no.  65 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no.  66 is a -3 axis
symaxes : the symmetry operation no.  67 is a 3-axis
symspgr : the symmetry operation no.  68 is a -3 axis
symaxes : the symmetry operation no.  69 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no.  70 is a -3 axis
symaxes : the symmetry operation no.  71 is a 3-axis
symspgr : the symmetry operation no.  72 is a -3 axis
symplanes : the symmetry operation no.  73 is a tertiary m plane
symaxes : the symmetry operation no.  74 is a 2_1-axis
symspgr : the symmetry operation no.  75 is a -4 axis
symaxes : the symmetry operation no.  76 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no.  77 is a -4 axis
symaxes : the symmetry operation no.  78 is a 4_1 or 4_3-axis
symplanes : the symmetry operation no.  79 is a mirror plane
symaxes : the symmetry operation no.  80 is a 2-axis
symaxes : the symmetry operation no.  81 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no.  82 is a -3 axis
symaxes : the symmetry operation no.  83 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no.  84 is a -3 axis
symaxes : the symmetry operation no.  85 is a 3-axis
symspgr : the symmetry operation no.  86 is a -3 axis
symaxes : the symmetry operation no.  87 is a 3-axis
symspgr : the symmetry operation no.  88 is a -3 axis
symplanes : the symmetry operation no.  89 is a tertiary m plane
symaxes : the symmetry operation no.  90 is a 2_1-axis
symplanes : the symmetry operation no.  91 is a tertiary m plane
symaxes : the symmetry operation no.  92 is a 2-axis
symspgr : the symmetry operation no.  93 is a -4 axis
symaxes : the symmetry operation no.  94 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no.  95 is a -4 axis
symaxes : the symmetry operation no.  96 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no.  97 is a pure translation
symspgr : the symmetry operation no.  98 is an inversion
symaxes : the symmetry operation no.  99 is a 2-axis
symplanes : the symmetry operation no. 100 is a d plane
symaxes : the symmetry operation no. 101 is a 2_1-axis
symplanes : the symmetry operation no. 102 is a d plane
symaxes : the symmetry operation no. 103 is a 2_1-axis
symplanes : the symmetry operation no. 104 is a d plane
symplanes : the symmetry operation no. 105 is a tertiary m plane
symaxes : the symmetry operation no. 106 is a 2-axis
symspgr : the symmetry operation no. 107 is a -4 axis
symaxes : the symmetry operation no. 108 is a 4_1 or 4_3-axis
symplanes : the symmetry operation no. 109 is a tertiary m plane
symaxes : the symmetry operation no. 110 is a 2_1-axis
symspgr : the symmetry operation no. 111 is a -4 axis
symaxes : the symmetry operation no. 112 is a 4_1 or 4_3-axis
symaxes : the symmetry operation no. 113 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 114 is a -3 axis
symaxes : the symmetry operation no. 115 is a 3-axis
symspgr : the symmetry operation no. 116 is a -3 axis
symaxes : the symmetry operation no. 117 is a 3-axis
symspgr : the symmetry operation no. 118 is a -3 axis
symaxes : the symmetry operation no. 119 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 120 is a -3 axis
symplanes : the symmetry operation no. 121 is a tertiary m plane
symaxes : the symmetry operation no. 122 is a 2-axis
symspgr : the symmetry operation no. 123 is a -4 axis
symaxes : the symmetry operation no. 124 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no. 125 is a -4 axis
symaxes : the symmetry operation no. 126 is a 4_1 or 4_3-axis
symplanes : the symmetry operation no. 127 is a tertiary m plane
symaxes : the symmetry operation no. 128 is a 2_1-axis
symaxes : the symmetry operation no. 129 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 130 is a -3 axis
symaxes : the symmetry operation no. 131 is a 3-axis
symspgr : the symmetry operation no. 132 is a -3 axis
symaxes : the symmetry operation no. 133 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 134 is a -3 axis
symaxes : the symmetry operation no. 135 is a 3-axis
symspgr : the symmetry operation no. 136 is a -3 axis
symplanes : the symmetry operation no. 137 is a tertiary m plane
symaxes : the symmetry operation no. 138 is a 2-axis
symplanes : the symmetry operation no. 139 is a mirror plane
symaxes : the symmetry operation no. 140 is a 2_1-axis
symspgr : the symmetry operation no. 141 is a -4 axis
symaxes : the symmetry operation no. 142 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no. 143 is a -4 axis
symaxes : the symmetry operation no. 144 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no. 145 is a pure translation
symspgr : the symmetry operation no. 146 is an inversion
symaxes : the symmetry operation no. 147 is a 2_1-axis
symplanes : the symmetry operation no. 148 is a d plane
symaxes : the symmetry operation no. 149 is a 2-axis
symplanes : the symmetry operation no. 150 is a d plane
symaxes : the symmetry operation no. 151 is a 2_1-axis
symplanes : the symmetry operation no. 152 is a d plane
symplanes : the symmetry operation no. 153 is a tertiary m plane
symaxes : the symmetry operation no. 154 is a 2_1-axis
symspgr : the symmetry operation no. 155 is a -4 axis
symaxes : the symmetry operation no. 156 is a 4_1 or 4_3-axis
symplanes : the symmetry operation no. 157 is a mirror plane
symaxes : the symmetry operation no. 158 is a 2-axis
symspgr : the symmetry operation no. 159 is a -4 axis
symaxes : the symmetry operation no. 160 is a 4_1 or 4_3-axis
symaxes : the symmetry operation no. 161 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 162 is a -3 axis
symaxes : the symmetry operation no. 163 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 164 is a -3 axis
symaxes : the symmetry operation no. 165 is a 3-axis
symspgr : the symmetry operation no. 166 is a -3 axis
symaxes : the symmetry operation no. 167 is a 3-axis
symspgr : the symmetry operation no. 168 is a -3 axis
symplanes : the symmetry operation no. 169 is a tertiary m plane
symaxes : the symmetry operation no. 170 is a 2-axis
symspgr : the symmetry operation no. 171 is a -4 axis
symaxes : the symmetry operation no. 172 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no. 173 is a -4 axis
symaxes : the symmetry operation no. 174 is a 4_1 or 4_3-axis
symplanes : the symmetry operation no. 175 is a tertiary m plane
symaxes : the symmetry operation no. 176 is a 2_1-axis
symaxes : the symmetry operation no. 177 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 178 is a -3 axis
symaxes : the symmetry operation no. 179 is a 3-axis
symspgr : the symmetry operation no. 180 is a -3 axis
symaxes : the symmetry operation no. 181 is a 3-axis
symspgr : the symmetry operation no. 182 is a -3 axis
symaxes : the symmetry operation no. 183 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 184 is a -3 axis
symplanes : the symmetry operation no. 185 is a tertiary m plane
symaxes : the symmetry operation no. 186 is a 2_1-axis
symplanes : the symmetry operation no. 187 is a tertiary m plane
symaxes : the symmetry operation no. 188 is a 2-axis
symspgr : the symmetry operation no. 189 is a -4 axis
symaxes : the symmetry operation no. 190 is a 4_1 or 4_3-axis
symspgr : the symmetry operation no. 191 is a -4 axis
symaxes : the symmetry operation no. 192 is a 4_1 or 4_3-axis
symspgr : spgroup= 227  Fd -3 m (=Oh^7)
getkgrid : length of smallest supercell vector (bohr)= 2.036000E+01
   Simple Lattice Grid
symkpt : found identity, with number  1
invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
invars1: With nkpt_me= 2 and mkmem  =    2, ground state wf handled in core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 2 and mkqmem =    2, ground state wf handled in core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 2 and mk1mem =    2, ground state wf handled in core.

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frank_zhan,zy2zhan@gmail.com

4楼2010-10-04 22:51:49

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Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic)
invars2: take the default value of fband=  1.25000000E-01
getkgrid : length of smallest supercell vector (bohr)= 2.036000E+01
   Simple Lattice Grid
symkpt : found identity, with number  1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
  2.00  2.00  2.00  2.00  0.00
For input ecut=  8.000000E+00 best grid ngfft=    20    20    20
   max ecut=  9.523667E+00

==== FFT mesh ====
  FFT mesh divisions ........................ 20 20 20
  Augmented FFT divisions ................... 21 21 20
  FFT algorithm ............................. 112
  FFT cache size ............................ 256
getmpw: optimal value of mpw=    289
  getdim_nloc : enter
  pspheads(1)%nproj(0:3)=          1          1          0          0

getdim_nloc : deduce lmnmax  = 4, lnmax  = 2,
                  lmnmaxso= 4, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc =       0  ionmov =       0 iscf =       7 xclevel =       1
  lmnmax =       2 lnmax =       2 mband =       5  mffmem =       1
P  mgfft =       20 mkmem =       2 mpssoang=       3    mpw =    289
  mqgrid =    3001 natom =       2 nfft =    8000 nkpt =       2
  nloalg =       4  nspden =       1 nspinor =       1  nsppol =       1
nsym =       48  n1xccc =    2501  ntypat =       1  occopt =       1
================================================================================
P This job should need less than                      2.905 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :    0.046 Mbytes ; DEN or POT disk file :    0.063 Mbytes.
================================================================================

Biggest array : f_fftgr(disk), with    0.9786 MBytes.
memana : allocated an array of    0.979 Mbytes, for testing purposes.
memana : allocated    2.905 Mbytes, for testing purposes.
The job will continue.
  tolsym=  1.00000000000000002E-008  1.00000000000000002E-008
-outvars: echo values of preprocessed input variables --------
         acell 1.0180000000E+01  1.0180000000E+01  1.0180000000E+01 Bohr
            amu 2.80855000E+01
         diemac 1.20000000E+01
         ecut 8.00000000E+00 Hartree
            kpt -2.50000000E-01  5.00000000E-01  0.00000000E+00
                  -2.50000000E-01  0.00000000E+00  0.00000000E+00
      kptrlen 2.03600000E+01
      kptrlatt 2 -2  2  -2  2  2  -2 -2  2
P          mkmem       2
         natom       2
         nband       5
         ngfft       20    20    20
         nkpt       2
         nstep       10
         nsym       48
         ntypat       1
            occ 2.000000  2.000000  2.000000  2.000000  0.000000
         rprim 0.0000000000E+00  5.0000000000E-01  5.0000000000E-01
                  5.0000000000E-01  0.0000000000E+00  5.0000000000E-01
                  5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
         shiftk 5.00000000E-01  5.00000000E-01  5.00000000E-01
      spgroup    227
         symrel 1  0  0 0  1  0 0  0  1    -1  0  0 0 -1  0 0  0 -1
                  0 -1  1 0 -1  0 1 -1  0    0  1 -1 0  1  0  -1  1  0
                  -1  0  0  -1  0  1  -1  1  0    1  0  0 1  0 -1 1 -1  0
                  0  1 -1 1  0 -1 0  0 -1    0 -1  1  -1  0  1 0  0  1
                  -1  0  0  -1  1  0  -1  0  1    1  0  0 1 -1  0 1  0 -1
                  0 -1  1 1 -1  0 0 -1  0    0  1 -1  -1  1  0 0  1  0
                  1  0  0 0  0  1 0  1  0    -1  0  0 0  0 -1 0 -1  0
                  0  1 -1 0  0 -1 1  0 -1    0 -1  1 0  0  1  -1  0  1
                  -1  0  1  -1  1  0  -1  0  0    1  0 -1 1 -1  0 1  0  0
                  0 -1  0 1 -1  0 0 -1  1    0  1  0  -1  1  0 0  1 -1
                  1  0 -1 0  0 -1 0  1 -1    -1  0  1 0  0  1 0 -1  1
                  0  1  0 0  0  1 1  0  0    0 -1  0 0  0 -1  -1  0  0
                  1  0 -1 0  1 -1 0  0 -1    -1  0  1 0 -1  1 0  0  1
                  0 -1  0 0 -1  1 1 -1  0    0  1  0 0  1 -1  -1  1  0
                  -1  0  1  -1  0  0  -1  1  0    1  0 -1 1  0  0 1 -1  0
                  0  1  0 1  0  0 0  0  1    0 -1  0  -1  0  0 0  0 -1
                  0  0 -1 0  1 -1 1  0 -1    0  0  1 0 -1  1  -1  0  1
                  1 -1  0 0 -1  1 0 -1  0    -1  1  0 0  1 -1 0  1  0
                  0  0  1 1  0  0 0  1  0    0  0 -1  -1  0  0 0 -1  0
                  -1  1  0  -1  0  0  -1  0  1    1 -1  0 1  0  0 1  0 -1
                  0  0  1 0  1  0 1  0  0    0  0 -1 0 -1  0  -1  0  0
                  1 -1  0 0 -1  0 0 -1  1    -1  1  0 0  1  0 0  1 -1
                  0  0 -1 1  0 -1 0  1 -1    0  0  1  -1  0  1 0 -1  1
                  -1  1  0  -1  0  1  -1  0  0    1 -1  0 1  0 -1 1  0  0
         tnons 0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
                  0.0000000  0.0000000  0.0000000    0.2500000  0.2500000  0.2500000
         toldfe 1.00000000E-06 Hartree
  tolsym=  1.00000000000000002E-008  1.00000000000000002E-008
         typat 1  1
            wtk    0.75000 0.25000
         xangst 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                  1.3467559959E+00  1.3467559959E+00  1.3467559959E+00
         xcart 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                  2.5450000000E+00  2.5450000000E+00  2.5450000000E+00
         xred 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                  2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
         znucl    14.00000

================================================================================

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency.
dtsetcopy : copying area  algalch the actual size (    1) of the index (    1)  differs from its standard size (    0)
dtsetcopy : copying area  atvshift the actual size (    0) of the index (    3)  differs from its standard size (    2)
dtsetcopy : copying area  kberry    the actual size ( 20) of the index (    2)  differs from its standard size (    1)
dtsetcopy : copying area  nband    the actual size (    2) of the index (    1)  differs from its standard size (    1)
dtsetcopy : copying area  mixalch the actual size (    1) of the index (    1)  differs from its standard size (    0)

好像看不出任何错误信息阿!

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frank_zhan,zy2zhan@gmail.com

5楼2010-10-04 22:52:03

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小木虫(金币+0.5):给个红包，谢谢回帖交流
cenwanglai(金币+1):幸苦了！ 2010-10-07 11:09:37

以下是否是你的同一个问题啊？

http://muchong.com/bbs/viewthread.php?tid=2457944&fpage=1

http://muchong.com/bbs/viewthread.php?tid=2455339

似乎问题已经找到并解决了啊！
会不会还是版本问题。

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储氢家族欢迎储氢研究者！

6楼2010-10-05 16:18:48

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引用回帖:

Originally posted by frank_zhan at 2010-10-04 21:45:32:
我运行tutorial lesson 1 和 lesson 2 都没有问题,但是lesson3却得不到结果,log文件也不完整,也看不出什么错误!
不知道是不是原文件有问题.
请求大牛们指教1

您好，我遇到和你一样的问题，也是lesson3算不了，log，out文件和你基本一样，不知道您这个问题有结果了吗，谢谢

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7楼2010-12-15 12:01:20

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