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关于使用siesta计算ordern的参数设置和问题解决 已有1人参与
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siesta新手想试一下做ordern的计算，修改参数成 SolutionMethod=ordern后，计算了TiN体系的能量。返回了这样的错误。求大神指导！！需要设置其他的参数吗？ordern计算需要注意什么问题呢。手册上有句话是说ordern subsystem is quite fragile and only works for systems with clearly separated occupied and empty states. Note also that the option to compute the potential automatically does not yet work in parallel. 下面是返回的错误提示。 Cannot do O(N) with k-points. Stopping Program from Node: 3 Cannot do O(N) with k-points. Stopping Program from Node: 3 Cannot do O(N) with k-points. Stopping Program from Node: 2 Cannot do O(N) with k-points. Stopping Program from Node: 2 -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 3 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. -------------------------------------------------------------------------- forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source libpthread.so.0 00002B32BCC635AD Unknown Unknown Unknown siesta 00000000014560DB Unknown Unknown Unknown siesta 0000000001455903 Unknown Unknown Unknown siesta 000000000056E409 Unknown Unknown Unknown siesta 00000000006A06A8 Unknown Unknown Unknown siesta 000000000054223B Unknown Unknown Unknown siesta 000000000056D501 Unknown Unknown Unknown siesta 000000000079A07F Unknown Unknown Unknown siesta 0000000000418ECC Unknown Unknown Unknown libc.so.6 00002B32BDA97CDD Unknown Unknown Unknown siesta 0000000000418DC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 13, file "Unknown" Image PC Routine Line Source siesta 00000000014FE11A Unknown Unknown Unknown siesta 00000000014FCC16 Unknown Unknown Unknown siesta 00000000014A9D70 Unknown Unknown Unknown siesta 000000000145EE0E Unknown Unknown Unknown siesta 00000000014625C1 Unknown Unknown Unknown siesta 00000000014641F2 Unknown Unknown Unknown libpthread.so.0 00002B32BCC64500 Unknown Unknown Unknown libpthread.so.0 00002B32BCC635AD Unknown Unknown Unknown siesta 00000000014560DB Unknown Unknown Unknown siesta 0000000001455903 Unknown Unknown Unknown siesta 000000000056E409 Unknown Unknown Unknown siesta 00000000006A06A8 Unknown Unknown Unknown siesta 000000000054223B Unknown Unknown Unknown siesta 000000000056D501 Unknown Unknown Unknown siesta 000000000079A07F Unknown Unknown Unknown siesta 0000000000418ECC Unknown Unknown Unknown libc.so.6 00002B32BDA97CDD Unknown Unknown Unknown siesta 0000000000418DC9 Unknown Unknown Unknown Cannot do O(N) with k-points. Stopping Program from Node: 1 Cannot do O(N) with k-points. Stopping Program from Node: 1 [node08:16898] 2 more processes have sent help message help-mpi-api.txt / mpi-abort [node08:16898] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages 下面试我的输入文件 SystemName TiN SystemLabel TiN NumberOfSpecies 2 NumberOfAtoms 8 %block ChemicalSpeciesLabel 1 22 Ti 2 7 N %endblock ChemicalSpeciesLabel %block PAO.BasisSize N DZP %endblock PAO.BasisSize %block PAO.Basis Ti 5 1.91 n=3 0 1 E 93.95 5.20 5.69946662616249 1.00000000000000 n=3 1 1 E 95.47 5.20 5.69941339465994 1.00000000000000 n=4 0 2 E 96.47 5.60 6.09996398975307 5.09944363262274 1.00000000000000 1.00000000000000 n=3 2 2 E 46.05 4.95 5.94327035784617 4.70009988294302 1.00000000000000 1.00000000000000 n=4 1 1 E 0.50 1.77 3.05365979938936 1.00000000000000 %endblock PAO.Basis LatticeConstant 4.30 Ang %block LatticeVectors 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 %endblock LatticeVectors MeshCutoff 150.0 Ry DM.MixingWeight 0.3 DM.NumberPulay 3 DM.Tolerance 1.d-4 kgridcutoff 10. Ang ElectronicTemperature 25 meV xc.functional GGA xc.authors PBE MD.TypeOfRun CG SolutionMethod OrderN WriteEigenvalues true AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.000000000 0.000000000 0.000000000 1 0.000000000 0.500000000 0.500000000 1 0.500000000 0.000000000 0.500000000 1 0.500000000 0.500000000 0.000000000 1 0.500000000 0.500000000 0.500000000 2 0.500000000 0.000000000 0.000000000 2 0.000000000 0.500000000 0.000000000 2 0.000000000 0.000000000 0.500000000 2 %endblock AtomicCoordinatesAndAtomicSpecies COOP.write T |
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charleslian
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2楼2015-09-24 09:54:06
3楼2015-09-24 16:24:51
charleslian
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4楼2015-09-25 12:14:46
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请问如何修改呢？把Kgridcutoff改成1就行吗？听导师说可能单胞太小了。但我看看官方给出的例子有一个计算H2O ordern的，那个原子数也少。还有kridcutoff和kgridMonkhorstpack 有什么不一样 ？请高人指教。下面附上H20 ORDERN 的例子fdf文件。这个可以算出来。 SystemName Water molecule, using order-N method SystemLabel h2o NumberOfAtoms 3 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 1 H %endblock ChemicalSpeciesLabel AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 0.757 0.586 0.000 2 -0.757 0.586 0.000 2 %endblock AtomicCoordinatesAndAtomicSpecies SolutionMethod ordern |
5楼2015-09-25 15:12:16
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