24小时热门版块排行榜

返回列表

本帖产生 1 个 1ST强帖，点击这里进行查看

deadbook

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 422.9
帖子: 214
在线: 16.8小时
虫号: 470179
注册: 2007-11-29
专业: 量子化学

[求助] 为啥我算出来的pdos全部是零？

最近在用siesta做计算，算出的pdos全部为零，不知是啥原因，希望大家帮忙看看，我的输入文件贴在底下：

SystemName       32
SystemLabel       32
NumberOfAtoms    63
NumberOfSpecies    2
ElectronicTemperature 0.00017 Ry

%block ChemicalSpeciesLabel
1  6 C    # Species index, atomic number, species label
2  28  Ni
%endblock ChemicalSpeciesLabel

AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies
-0.232319864 -0.119041767 -0.003953643 1
  1.222727247 -0.122820394 -0.067343565 1
  1.671180409 1.259702687 -0.118898459 1
  0.499772991 2.121242230 -0.088956591 1
-0.680356217 1.269821957 -0.018198778 1
-1.778430038 1.659443323 0.765658679 1
-0.900304270 -1.062230189 0.792363275 1
  1.957256228 -1.068925529 0.668329734 1
  2.836140110 1.640808507 0.570563815 1
  0.539322087 3.331462974 0.624850581 1
  3.169361400 -0.672664239 1.369162732 1
  3.605332495 0.655200175 1.310269373 1
  2.879918806 2.902084919 1.289412599 1
  1.751428206 3.728245751 1.325869738 1
-0.600632812 3.735177777 1.436903609 1
-1.738824665 2.916991243 1.504271290 1
-2.474722287 0.678444566 1.586410371 1
-2.042537481 -0.657982592 1.599912449 1
-0.138642632 -2.047641052 1.552133786 1
  1.263143186 -2.048343660 1.492606281 1
-0.814431273 -2.254791914 2.827442015 1
-1.990585733 -1.395914455 2.857014455 1
  2.047957891 -2.258133712 2.704973690 1
  3.228933949 -1.412775786 2.634263869 1
  4.197256800 1.310311852 2.487891111 1
  3.735029121 2.736717056 2.475489183 1
  1.361707644 4.385318268 2.577679680 1
-0.090635454 4.383148568 2.641192003 1
-2.415258295 2.713201125 2.779376186 1
-2.868289297 1.330119810 2.830777541 1
-0.061467214 -2.457844837 3.994635162 1
  1.392972427 -2.461370910 3.932654164 1
  3.725387962 -0.792364688 3.791562935 1
  4.258233022 0.584473778 3.755260300 1
  3.354223911 3.382438503 3.728731598 1
  2.119446025 4.191639750 3.743637822 1
-1.927899844 3.338490230 3.937941974 1
-0.748671957 4.189839482 3.868717738 1
-2.370547275 -0.767439686 4.053695789 1
-2.819167420 0.619467186 4.040853171 1
  1.896739225 -1.812752880 5.132225151 1
  3.030806394 -0.985526076 5.055638720 1
-1.591604545 -0.978230353 5.267031513 1
-0.457834013 -1.806390361 5.238682631 1
-2.315785513 1.266827911 5.245732881 1
-1.877096637 2.599446417 5.195379947 1
  0.031452087 3.975929833 5.076711417 1
  1.435244786 3.965361077 5.008316098 1
  3.758093619 1.246479284 4.985403973 1
  3.328316194 2.575247800 4.971898780 1
  0.753126381 -1.409997440 5.944322162 1
-1.558169659 0.278718490 6.004831017 1
-0.666152812 2.995209442 5.900946182 1
  2.187633452 2.975558079 5.766510123 1
  3.060612141 0.269943335 5.792685249 1
  0.062144588 2.044634181 6.633649780 1
  1.516571346 2.036113730 6.571993157 1
  1.962286663 0.654758843 6.586388121 1
  0.785247135 -0.199969530 6.655348553 1
-0.392791323 0.659745923 6.686215295 1
  7.655003083 3.209901359 2.924924890 2
  5.343818046 3.712429920 3.115626021 2
  6.067559939 1.453144914 3.133079045 2
%endblock AtomicCoordinatesAndAtomicSpecies
DM.NumberPulay 6
SpinPolarized             T
MaxSCFIterations          1000
  Xc.functional GGA
  Xc.authors PBE

FixSpin T
TotalSpin 1.0

%block ProjectedDensityOfStates
-5.00 4.00 0.030  500
%endblock ProjectedDensityOfStates
%e

回复此楼

1楼 2011-05-13 09:19:09

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zhangguangping

木虫 (著名写手)

1ST强帖: 23
应助: 71 (初中生)
贵宾: 0.031
金币: 1974.1
散金: 9059
红花: 79
帖子: 2681
在线: 2128.8小时
虫号: 529624
注册: 2008-03-20
性别: GG
专业: 原子和分子物理

【答案】应助回帖

★
deadbook(金币+1): 谢谢，这个我加过ev，还是都是零 2011-05-13 10:04:45
deadbook(金币+2): 多写提醒 2011-05-13 11:14:11
gzqdyouxia(金币+1): 谢谢提示 2011-05-13 12:56:21

引用回帖:

Originally posted by deadbook at 2011-05-13 02:19:09:
最近在用siesta做计算，算出的pdos全部为零，不知是啥原因，希望大家帮忙看看，我的输入文件贴在底下：

SystemName       32
SystemLabel       32
NumberOfAtoms    63
NumberOfSpecies    2
El ...

%block ProjectedDensityOfStates
-5.00 4.00 0.030 500
%endblock ProjectedDensityOfStates
这个显然和手册上的格式不一样。后面的单位丢掉了。
%block ProjectedDensityOfStates
-5.00 4.00 0.030 500 eV
%endblock ProjectedDensityOfStates