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joyce79928铜虫 (小有名气)
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[求助]
smeagol ERROR 已有2人参与
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想请问一下 在计算smeagol时 output出现以下讯息 BulkTransport ERROR: Overlap to second nearest slabs: 2 Increase the size of the unit cell along z. 我的.fdf是网路上Si的教学档 .psf是siesta网站上锁下载的LDA赝势 不知道问题到底出在哪里... 小女子求助大家了... |
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joyce79928
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以下是我的Si.out siesta: System type = bulk siesta: k-grid: Number of k-points = 4 siesta: k-grid: Cutoff = 3.840 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 2 0 0 0.500 siesta: k-grid: 0 2 0 0.500 siesta: k-grid: 0 0 2 0.500 siesta: overlap: rmaxh veclen direction siesta: overlap: 16.4146 7.2558 1 siesta: overlap: rmaxh veclen direction siesta: overlap: 16.4146 7.2558 2 siesta: overlap: rmaxh veclen direction siesta: overlap: 16.4146 7.2558 3 BulkTransport ERROR: Overlap to second nearest slabs: 2 Increase the size of the unit cell along z. 是不是在KPOINTS有些問題? |
4楼2014-06-16 16:38:09
guohuazhong
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2楼2014-06-15 09:24:59
joyce79928
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这是我网路上下载的fdf档 我有确认过这unit cell应该是没有错的... 不知道问题还有可能出在哪里呢? 谢谢 # ----------------------------------------------------------------------------- # FDF for silicon to use at Urbana School # ----------------------------------------------------------------------------- SystemName silicon # System description SystemLabel silicon # Label to be used for files NumberOfAtoms 2 NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 14 Si # For each specie, atomic number & symbol %endblock ChemicalSpeciesLabel LatticeConstant 5.430 Ang %block LatticeVectors # Lattice vectors in units of LatticeConstant 0.500 0.500 0.000 0.500 0.000 0.500 0.000 0.500 0.500 %endblock LatticeVectors AtomicCoordinatesFormat ScaledCartesian # How are the coordinates scaled %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 Si 0.250 0.250 0.250 1 Si %endblock AtomicCoordinatesAndAtomicSpecies |
3楼2014-06-16 16:11:10
joyce79928
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不知道为什么他有很多个output呢? 以下是另一个output.out -------------------------------------------------------------------------- A deprecated MCA parameter value was specified in the environment or on the command line. Deprecated MCA parameters should be avoided; they may disappear in future releases. Deprecated parameter: pls_rsh_agent -------------------------------------------------------------------------- -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 7 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpirun has exited due to process rank 1 with PID 18615 on node node21 exiting without calling "finalize". This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). -------------------------------------------------------------------------- [node21:18613] 12 more processes have sent help message help-mpi-api.txt / mpi-abort [node21:18613] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages Job Ended at Sun Jun 15 12:36:33 CST 2014 =========================================================================== totally spend,0,days,0,hours,0,minute,1,seconds |
5楼2014-06-16 16:53:35