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785524519金虫 (正式写手)
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[求助]
siesta中计算怎么得不到PDOS文件 已有1人参与
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请问我的输入文件错在哪里为什么运行后报错。下面是输入的fdf（PS例子在电脑运行成功了，确定是参数设置的问题） # graphene nanoribbons SystemName 2N-GNR SystemLabel 2N-GNR LongOutput T WriteMullikenPop 1 WriteCoorXmol T NumberOfAtoms 66 NumberOfSpecies 3 xc.functional GGA xc.authors PBE OccupationFunction MP SpinPolarized F %block ChemicalSpeciesLabel 1 6 C 2 1 H 3 7 N %endblock ChemicalSpeciesLabel %block PAO.BasisSizes C SZP H DZP N SZP %endblock PAO.BasisSizes #SaveHS T MeshCutoff 300.0 Ry # Mesh cutoff. real space mesh # SCF options MaxSCFIterations 75 # Maximum number of SCF iter DM.MixingWeight 0.1 # New DM amount for next SCF cycle DM.Tolerance 1.d-4 # Tolerance in maximum difference DM.NumberPulay 5 DM.UseSaveDM SolutionMethod diagon # OrderN or Diagon ElectronicTemperature 2000 K # Temp. for Fermi smearing AtomicCoordinatesFormat Fractional #NotScaledCartesianAng AtomicCoorFormatOut Ang %block AtomicCoordinatesAndAtomicSpecies 0.206786108 0.499999996 0.9058832 2 0.206893432 0.500000006 0.096095974 2 0.206934732 0.5 0.239300927 2 0.207034616 0.499999999 0.429515568 2 0.207174604 0.500000002 0.572224101 2 0.206828751 0.500000008 0.762475974 2 0.796711172 0.500000001 0.906506278 2 0.796498259 0.499999997 0.096019891 2 0.796879867 0.499999997 0.239035675 2 0.794266025 0.499999998 0.431422053 2 0.795572176 0.5 0.571560397 2 0.796434418 0.5 0.761514294 2 0.255314193 0.499999966 0.947436934 1 0.255405355 0.50000004 0.05445741 1 0.255432659 0.500000001 0.280916773 1 0.255552436 0.499999997 0.387867583 1 0.255589283 0.5 0.614048523 1 0.255391109 0.500000046 0.720992259 1 0.31606203 0.500000001 0.890055334 1 0.377981194 0.499999989 0.944980013 1 0.378044032 0.499999947 0.056309125 1 0.316196832 0.499999995 0.111609696 1 0.316268723 0.500000003 0.223533467 1 0.378033175 0.500000009 0.278648411 1 0.378294899 0.499999998 0.389938553 1 0.316300823 0.499999993 0.445137476 1 0.316446995 0.499999999 0.556818377 1 0.378284457 0.500000002 0.61210275 1 0.377987304 0.499999994 0.72304208 1 0.316044807 0.500000019 0.778348346 1 0.440122956 0.499999998 0.88899193 1 0.501750762 0.499999985 0.945284496 1 0.501872504 0.500000055 0.056271502 1 0.440097309 0.500000003 0.112033971 1 0.44020366 0.500000013 0.223014774 1 0.501902618 0.500000042 0.278726581 1 0.50241978 0.499999968 0.389907568 1 0.440155267 0.500000006 0.445461035 1 0.44058112 0.500000006 0.555987776 1 0.502061062 0.499999939 0.611296292 1 0.502247687 0.499999949 0.72175377 1 0.44011181 0.499999987 0.77802138 1 0.563542985 0.499999993 0.889151475 1 0.625685724 0.499999964 0.945228378 1 0.625488219 0.500000051 0.056377657 1 0.563693132 0.499999974 0.11208507 1 0.563686064 0.499999986 0.223425777 1 0.625291965 0.500000017 0.27896078 1 0.563853011 0.499999979 0.444963221 1 0.625474889 0.499999997 0.612072739 1 0.625205769 0.50000001 0.722302761 1 0.563491319 0.500000058 0.779001128 1 0.687387529 0.499999977 0.889892196 1 0.74804438 0.500000004 0.947692464 1 0.747844089 0.499999979 0.054838358 1 0.687036172 0.499999985 0.112219506 1 0.687337033 0.50000001 0.224303935 1 0.748371046 0.499999975 0.280310382 1 0.746646624 0.499999972 0.387559565 1 0.687052922 0.499999954 0.444580524 1 0.686149193 0.500000011 0.556079659 1 0.747132747 0.500000002 0.613310192 1 0.747725913 0.500000002 0.720359499 1 0.68739654 0.499999998 0.777942701 1 0.624637481 0.500000105 0.390662139 3 0.563862082 0.500000153 0.555177413 3 %endblock AtomicCoordinatesAndAtomicSpecies %block LatticeVectors 20.000000000000014 0.000000000000001 -0.000000000000012 -0.000000000000000 10.000000000000007 0.000000000000001 0.000000000000000 -0.000000000000000 12.782529000000011 %endblock LatticeVectors %block kgrid_Monkhorst_Pack 10 0 0 0.5 0 20 0 0.5 0 0 20 0.5 %endblock kgrid_Monkhorst_Pack SaveHS T LatticeConstant 1 Ang # %block LatticeParameters # # 3.56680 3.56680 3.56680 90.0000 90.0000 90.0000 # %endblock LatticeParameters # MD and Relaxations #MD.TypeOfRun CG #MD.VariableCell true #MD.MaxForceTol 0.04 eV/Ang #MD.MaxStressTol 1.0 GPa #MD.NumCGsteps 200 #MD.MaxCGDispl 0.2 Bohr #BandLines BandLinesScale ReciprocalLatticeVectors %block BandLines 1 0.0 0.0 0.0 \G # Begin at Gamma 50 0.0 0.5 0.0 \F # 50 points from gamma to Z 50 0.0 0.5 0.5 \Q 50 0.0 0.0 0.5 \Z 50 0.0 0.0 0.0 \G %endblock BandLines # Diag.ParallelOverK T #WriteEigenvalues F #ProjectedDensityOfStates %block ProjectedDensityOfStates -15 10 0.3446 700 eV %endblock ProjectedDensityOfStates MD.UseSaveXV T DM.UseSaveDM T UseSaveData T |
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785524519
金虫 (正式写手)
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2楼2016-08-29 18:45:33
zhangguangping
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【答案】应助回帖
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785524519(蛋蛋小童鞋代发): 金币+4, 谢谢交流 2016-12-14 22:30:40
785524519: 金币+20, ★★★★★最佳答案, 谢谢应助 2017-04-12 22:00:45
785524519(蛋蛋小童鞋代发): 金币+4, 谢谢交流 2016-12-14 22:30:40
785524519: 金币+20, ★★★★★最佳答案, 谢谢应助 2017-04-12 22:00:45
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%block ProjectedDensityOfStates -15 10 0.3446 700 eV %endblock ProjectedDensityOfStates 修改为： %block ProjectedDensityOfStates -15.0 10.0 0.3446 700 eV %endblock ProjectedDensityOfStates siesta源代码有的时候读入的数据还是要求比较高的。 |
3楼2016-12-14 21:57:30
