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frank_zhan金虫 (正式写手)
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【求助】为什么abinit-6.2.3 tutorial 里面的lesson3运行不了?已有3人参与
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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
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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. |
4楼2010-10-04 22:51:49
zxzj05
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2楼2010-10-04 22:02:44
frank_zhan
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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: |
3楼2010-10-04 22:48:35
frank_zhan
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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! |
5楼2010-10-04 22:52:03