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[求助]
求助用siesta计算COHP
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因为我一直用vasp计算的，只是想用siesta补算COHP性质，所以对siesta这个软件不太了解，诚恳希望大家能够帮忙！ 我现在设置基本按照例子中的基本设置设的，COHP是用siesta算完再用mprop这个程序算的。可做出的COHP图和用vasp做的DOS图差太多，根本对不上。。想问问是什么原因。我的输入文件是否有问题。 我的输入文件fdf是： SystemName I4/mcm K3ZnH5 GGA # Descriptive name of the system SystemLabel K3ZnH5 # Species and atoms NumberOfSpecies 3 NumberOfAtoms 36 %block ChemicalSpeciesLabel 1 1 H 2 19 K 3 30 Zn %endblock ChemicalSpeciesLabel COOP.Write T #WFS.EnergyMax 10.0 eV ####Diag.ParallelOverK T # Basis PAO.EnergyShift 0.137 eV PAO.BasisSize DZP #PAO.BasisType split #PAO.SplitNorm 0.150000 LatticeConstant 1.0 Ang %block LatticeVectors 7.612020 0.000000 0.000000 0.000000 7.612020 0.000000 0.000000 0.000000 11.213250 %endblock LatticeVectors MeshCutoff 100.000000 Ry xc.functional GGA # Exchange-correlation functional xc.authors PBE # Exchange-correlation version SpinPolarized False # Logical parameters are: yes or no MeshCutoff 150. Ry # Mesh cutoff. real space mesh # SCF options MaxSCFIterations 40 # Maximum number of SCF iter DM.MixingWeight 0.1 # New DM amount for next SCF cycle DM.Tolerance 1.d-3 # Tolerance in maximum difference # between input and output DM DM.UseSaveDM true # to use continuation files DM.NumberBroyden 3 # Broyden mixing SolutionMethod diagon # OrderN or Diagon #ElectronicTemperature 25meV # Temp. for Fermi smearing # MD options MD.TypeOfRun cg # Type of dynamics: MD.NumCGsteps 0 # Number of CG steps for AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.1242926376500364 0.6242926376500364 0.1617964752489627 1 0.8757073623499636 0.3757073623499636 0.1617964752489627 1 0.3757073623499636 0.1242926376500364 0.1617964752489627 1 0.8757073623499636 0.6242926376500364 0.6617964752489627 1 0.6242926376500364 0.8757073623499636 0.1617964752489627 1 0.8757073623499636 0.6242926376500364 0.3382035247510373 1 0.1242926376500364 0.3757073623499636 0.3382035247510373 1 0.6242926376500364 0.1242926376500364 0.3382035247510373 1 0.3757073623499636 0.8757073623499636 0.3382035247510373 1 0.8757073623499636 0.3757073623499636 0.8382035247510373 1 0.1242926376500364 0.6242926376500364 0.8382035247510373 1 0.6242926376500364 0.8757073623499636 0.8382035247510373 1 0.3757073623499636 0.1242926376500364 0.8382035247510373 1 0.1242926376500364 0.3757073623499636 0.6617964752489627 1 0.3757073623499636 0.8757073623499636 0.6617964752489627 1 0.6242926376500364 0.1242926376500364 0.6617964752489627 1 0.0000000000000000 0.0000000000000000 0.0000000000000000 1 0.5000000000000000 0.5000000000000000 0.5000000000000000 1 0.0000000000000000 0.0000000000000000 0.5000000000000000 1 0.5000000000000000 0.5000000000000000 0.0000000000000000 1 0.6809470143038610 0.1809470143038610 0.0000000000000000 2 0.3190529856961390 0.8190529856961390 0.0000000000000000 2 0.8190529856961390 0.6809470143038610 0.0000000000000000 2 0.1809470143038610 0.3190529856961390 0.0000000000000000 2 0.6809470143038610 0.8190529856961390 0.5000000000000000 2 0.3190529856961390 0.1809470143038610 0.5000000000000000 2 0.1809470143038610 0.6809470143038610 0.5000000000000000 2 0.8190529856961390 0.3190529856961390 0.5000000000000000 2 0.0000000000000000 0.0000000000000000 0.2500000000000000 2 0.5000000000000000 0.5000000000000000 0.7500000000000000 2 0.0000000000000000 0.0000000000000000 0.7500000000000000 2 0.5000000000000000 0.5000000000000000 0.2500000000000000 2 0.0000000000000000 0.5000000000000000 0.2500000000000000 3 0.5000000000000000 0.0000000000000000 0.2500000000000000 3 0.0000000000000000 0.5000000000000000 0.7500000000000000 3 0.5000000000000000 0.0000000000000000 0.7500000000000000 3 %endblock AtomicCoordinatesAndAtomicSpecies 下面是用siesta做的COHP和vasp做的DOS图。  COHP  DOS |
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11楼2012-09-17 08:37:01
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