| 查看: 765 | 回复: 3 | ||
maomao-666木虫 (小有名气)
|
[求助]
tbtrans计算出错，提示nc小于等于零
|
|
大家在计算transiesta的时候执行tbtrans的时候出现错误提示 Transport : ERROR : nc <=0 ERROR STOP from Node: 3 [localhost.localdomain:26286] MPI_ABORT invoked on rank 3 in communicator MPI_COMM_WORLD with errorcode 1 Transport : ERROR : nc <=0 ERROR STOP from Node: 0 Transport : ERROR : nc <=0 ERROR STOP from Node: 1 [localhost.localdomain:26284] MPI_ABORT invoked on rank 1 in communicator MPI_COMM_WORLD with errorcode 1 Transport : ERROR : nc <=0 ERROR STOP from Node: 2 [localhost.localdomain:26285] MPI_ABORT invoked on rank 2 in communicator MPI_COMM_WORLD with errorcode 1 [localhost.localdomain:26283] MPI_ABORT invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1 请问各位谁遇到过这样的问题，怎么解决的，谢谢了！ 下面特出我的散射区输入文件： SystemName out SystemLabel out NumberOfAtoms 252 NumberOfSpecies 2 PAO.BasisSize DZ PAO.EnergyShift 250 meV %block ChemicalSpeciesLabel 1 6 C 2 8 O %endblock ChemicalSpeciesLabel XC.functional GGA XC.authors PBE LatticeConstant 1.000000 Ang %block LatticeVectors 20.00000000 0.0000000000 0.0000000000 0.000000000 20.0000000000 0.0000000000 0.000000000 0.0000000000 33.810000000 %endblock LatticeVectors AtomicCoordinatesFormat ScaledCartesian %block AtomicCoordinatesAndAtomicSpecies 13.045414579 10.634314983 0.038276168 1 12.723319542 11.502645961 1.111695271 1 13.105982751 10.173911103 5.137016908 1 11.802035455 12.533763358 0.843340495 1 10.975308027 12.951214743 1.916759598 1 12.916903266 11.080549315 2.453469150 1 12.468987748 11.891175979 3.526888253 1 12.723319542 11.502645961 4.868662133 1 12.159589235 12.237460251 5.942081236 1 13.045414579 10.634314983 7.552209891 1 13.105982751 10.173911103 8.893983770 1 12.916903266 11.080549315 9.967402874 1 9.144030826 12.985640126 0.306630943 1 9.598621059 13.080444962 1.648404823 1 8.708647919 12.824141023 2.721823926 1 11.404313569 12.773466379 3.258533478 1 10.524602102 13.063037848 4.331952581 1 10.975308027 12.951214743 5.673726460 1 10.062263822 13.106437748 6.747145563 1 12.468987748 11.891175979 7.283855115 1 11.802035455 12.533763358 8.357274218 1 12.159589235 12.237460251 9.699048098 1 11.404313569 12.773466379 10.772467201 1 7.933760700 12.316899760 0.038276168 1 7.342811533 11.603791787 1.111695271 1 7.611566089 11.982488532 2.453469150 1 7.133500564 11.189268983 3.526888253 1 9.144030826 12.985640126 4.063597805 1 8.302198070 12.599555276 5.137016908 1 8.708647919 12.824141023 6.478790788 1 7.933760700 12.316899760 7.552209891 1 10.524602102 13.063037848 8.088919443 1 9.598621059 13.080444962 9.162338546 1 10.062263822 13.106437748 10.504112425 1 7.848145270 7.762539749 0.306630943 1 6.910479716 10.290377665 0.843340495 1 6.962319926 9.365685017 1.916759598 1 6.901751754 9.826088897 3.258533478 1 7.090831239 8.919450685 4.331952581 1 7.342811533 11.603791787 4.868662133 1 6.988308844 10.748179875 5.942081236 1 7.133500564 11.189268983 7.283855115 1 6.910479716 10.290377665 8.357274218 1 8.302198070 12.599555276 8.893983770 1 7.611566089 11.982488532 9.967402874 1 9.032426479 7.048785257 0.038276168 1 9.945470683 6.893562252 1.111695271 1 7.538746757 8.108824021 1.648404823 1 8.205699050 7.466236642 2.721823926 1 7.848145270 7.762539749 4.063597805 1 8.603420936 7.226533621 5.137016908 1 6.962319926 9.365685017 5.673726460 1 7.284414963 8.497354039 6.747145563 1 7.090831239 8.919450685 8.088919443 1 7.538746757 8.108824021 9.162338546 1 6.988308844 10.748179875 9.699048098 1 6.901751754 9.826088897 10.772467201 1 11.299086587 7.175858977 0.843340495 1 12.073973805 7.683100240 1.916759598 1 9.483132403 6.936962152 2.453469150 1 10.409113446 6.919555038 3.526888253 1 9.945470683 6.893562252 4.868662133 1 10.863703679 7.014359874 5.942081236 1 8.205699050 7.466236642 6.478790788 1 9.032426479 7.048785257 7.552209891 1 8.603420936 7.226533621 8.893983770 1 9.483132403 6.936962152 9.967402874 1 7.284414963 8.497354039 10.504112425 1 13.019425661 9.251820125 0.306630943 1 12.874233941 8.810731017 1.648404823 1 13.097254789 9.709622335 2.721823926 1 11.705536435 7.400444724 3.258533478 1 12.396168416 8.017511468 4.331952581 1 12.073973805 7.683100240 5.673726460 1 12.664922972 8.396208213 6.747145563 1 10.409113446 6.919555038 7.283855115 1 11.299086587 7.175858977 8.357274218 1 10.863703679 7.014359874 9.699048098 1 11.705536435 7.400444724 10.772467201 1 13.019425661 9.251820125 4.063597805 1 13.097254789 9.709622335 6.478790788 1 12.396168416 8.017511468 8.088919443 1 12.874233941 8.810731017 9.162338546 1 12.664922972 8.396208213 10.504112425 1 13.045414579 10.634314983 11.309176753 1 12.723319542 11.502645961 12.382595856 1 13.105982751 10.173911103 16.407917494 2 11.802035455 12.533763358 12.114241080 1 10.975308027 12.951214743 13.187660184 1 12.916903266 11.080549315 13.724369735 1 12.468987748 11.891175979 14.797788839 1 12.723319542 11.502645961 16.139562718 1 12.159589235 12.237460251 17.212981821 1 13.045414579 10.634314983 18.823110476 1 13.105982751 10.173911103 20.164884355 1 12.916903266 11.080549315 21.238303459 1 9.144030826 12.985640126 11.577531529 1 9.598621059 13.080444962 12.919305408 1 8.708647919 12.824141023 13.992724511 1 11.404313569 12.773466379 14.529434063 1 10.524602102 13.063037848 15.602853166 1 10.975308027 12.951214743 16.944627045 1 10.062263822 13.106437748 18.018046149 1 12.468987748 11.891175979 18.554755700 1 11.802035455 12.533763358 19.628174804 1 12.159589235 12.237460251 20.969948683 1 11.404313569 12.773466379 22.043367786 1 7.933760700 12.316899760 11.309176753 1 7.342811533 11.603791787 12.382595856 1 7.611566089 11.982488532 13.724369735 1 7.133500564 11.189268983 14.797788839 1 9.144030826 12.985640126 15.334498390 1 8.302198070 12.599555276 16.407917494 1 8.708647919 12.824141023 17.749691373 1 7.933760700 12.316899760 18.823110476 1 10.524602102 13.063037848 19.359820028 1 9.598621059 13.080444962 20.433239131 1 10.062263822 13.106437748 21.775013010 1 7.848145270 7.762539749 11.577531529 1 6.910479716 10.290377665 12.114241080 1 6.962319926 9.365685017 13.187660184 1 6.901751754 9.826088897 14.529434063 1 7.090831239 8.919450685 15.602853166 1 7.342811533 11.603791787 16.139562718 1 6.988308844 10.748179875 17.212981821 1 7.133500564 11.189268983 18.554755700 1 6.910479716 10.290377665 19.628174804 1 8.302198070 12.599555276 20.164884355 1 7.611566089 11.982488532 21.238303459 1 9.032426479 7.048785257 11.309176753 1 9.945470683 6.893562252 12.382595856 1 7.538746757 8.108824021 12.919305408 1 8.205699050 7.466236642 13.992724511 1 7.848145270 7.762539749 15.334498390 1 8.603420936 7.226533621 16.407917494 1 6.962319926 9.365685017 16.944627045 1 7.284414963 8.497354039 18.018046149 1 7.090831239 8.919450685 19.359820028 1 7.538746757 8.108824021 20.433239131 1 6.988308844 10.748179875 20.969948683 1 6.901751754 9.826088897 22.043367786 1 11.299086587 7.175858977 12.114241080 1 12.073973805 7.683100240 13.187660184 1 9.483132403 6.936962152 13.724369735 1 10.409113446 6.919555038 14.797788839 1 9.945470683 6.893562252 16.139562718 1 10.863703679 7.014359874 17.212981821 1 8.205699050 7.466236642 17.749691373 1 9.032426479 7.048785257 18.823110476 1 8.603420936 7.226533621 20.164884355 1 9.483132403 6.936962152 21.238303459 1 7.284414963 8.497354039 21.775013010 1 13.019425661 9.251820125 11.577531529 1 12.874233941 8.810731017 12.919305408 1 13.097254789 9.709622335 13.992724511 1 11.705536435 7.400444724 14.529434063 1 12.396168416 8.017511468 15.602853166 1 12.073973805 7.683100240 16.944627045 1 12.664922972 8.396208213 18.018046149 1 10.409113446 6.919555038 18.554755700 1 11.299086587 7.175858977 19.628174804 1 10.863703679 7.014359874 20.969948683 1 11.705536435 7.400444724 22.043367786 1 13.019425661 9.251820125 15.334498390 1 13.097254789 9.709622335 17.749691373 1 12.396168416 8.017511468 19.359820028 1 12.874233941 8.810731017 20.433239131 1 12.664922972 8.396208213 21.775013010 1 13.045414579 10.634314983 22.580077338 1 12.723319542 11.502645961 23.653496441 1 13.105982751 10.173911103 27.678818079 1 11.802035455 12.533763358 23.385141665 1 10.975308027 12.951214743 24.458560769 1 12.916903266 11.080549315 24.995270320 1 12.468987748 11.891175979 26.068689424 1 12.723319542 11.502645961 27.410463303 1 12.159589235 12.237460251 28.483882406 1 13.045414579 10.634314983 30.094011061 1 13.105982751 10.173911103 31.435784940 1 12.916903266 11.080549315 32.509204044 1 9.144030826 12.985640126 22.848432114 1 9.598621059 13.080444962 24.190205993 1 8.708647919 12.824141023 25.263625096 1 11.404313569 12.773466379 25.800334648 1 10.524602102 13.063037848 26.873753751 1 10.975308027 12.951214743 28.215527630 1 10.062263822 13.106437748 29.288946734 1 12.468987748 11.891175979 29.825656285 1 11.802035455 12.533763358 30.899075389 1 12.159589235 12.237460251 32.240849268 1 11.404313569 12.773466379 33.314268371 1 7.933760700 12.316899760 22.580077338 1 7.342811533 11.603791787 23.653496441 1 7.611566089 11.982488532 24.995270320 1 7.133500564 11.189268983 26.068689424 1 9.144030826 12.985640126 26.605398975 1 8.302198070 12.599555276 27.678818079 1 8.708647919 12.824141023 29.020591958 1 7.933760700 12.316899760 30.094011061 1 10.524602102 13.063037848 30.630720613 1 9.598621059 13.080444962 31.704139716 1 10.062263822 13.106437748 33.045913595 1 7.848145270 7.762539749 22.848432114 1 6.910479716 10.290377665 23.385141665 1 6.962319926 9.365685017 24.458560769 1 6.901751754 9.826088897 25.800334648 1 7.090831239 8.919450685 26.873753751 1 7.342811533 11.603791787 27.410463303 1 6.988308844 10.748179875 28.483882406 1 7.133500564 11.189268983 29.825656285 1 6.910479716 10.290377665 30.899075389 1 8.302198070 12.599555276 31.435784940 1 7.611566089 11.982488532 32.509204044 1 9.032426479 7.048785257 22.580077338 1 9.945470683 6.893562252 23.653496441 1 7.538746757 8.108824021 24.190205993 1 8.205699050 7.466236642 25.263625096 1 7.848145270 7.762539749 26.605398975 1 8.603420936 7.226533621 27.678818079 1 6.962319926 9.365685017 28.215527630 1 7.284414963 8.497354039 29.288946734 1 7.090831239 8.919450685 30.630720613 1 7.538746757 8.108824021 31.704139716 1 6.988308844 10.748179875 32.240849268 1 6.901751754 9.826088897 33.314268371 1 11.299086587 7.175858977 23.385141665 1 12.073973805 7.683100240 24.458560769 1 9.483132403 6.936962152 24.995270320 1 10.409113446 6.919555038 26.068689424 1 9.945470683 6.893562252 27.410463303 1 10.863703679 7.014359874 28.483882406 1 8.205699050 7.466236642 29.020591958 1 9.032426479 7.048785257 30.094011061 1 8.603420936 7.226533621 31.435784940 1 9.483132403 6.936962152 32.509204044 1 7.284414963 8.497354039 33.045913595 1 13.019425661 9.251820125 22.848432114 1 12.874233941 8.810731017 24.190205993 1 13.097254789 9.709622335 25.263625096 1 11.705536435 7.400444724 25.800334648 1 12.396168416 8.017511468 26.873753751 1 12.073973805 7.683100240 28.215527630 1 12.664922972 8.396208213 29.288946734 1 10.409113446 6.919555038 29.825656285 1 11.299086587 7.175858977 30.899075389 1 10.863703679 7.014359874 32.240849268 1 11.705536435 7.400444724 33.314268371 1 13.019425661 9.251820125 26.605398975 1 13.097254789 9.709622335 29.020591958 1 12.396168416 8.017511468 30.630720613 1 12.874233941 8.810731017 31.704139716 1 12.664922972 8.396208213 33.045913595 1 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 10 0.5 %endblock Kgrid_Monkhorst_Pack MeshCutoff 75.0 Ry MaxSCFIterations 200 DM.MixingWeight 0.05 DM.NumberPulay 5 DM.Tolerance 1.d-4 SolutionMethod transiesta # GENGF OPTIONS TS.ComplexContour.Emin -28 eV TS.ComplexContour.NPoles 10 TS.ComplexContour.NCircle 10 TS.ComplexContour.NLine 5 # BIAS OPTIONS TS.biasContour.NumPoints 15 # TS OPTIONS TS.Voltage 0 eV TS.WriteHS .true. TS.NumUsedAtomsLeft 84 TS.NumUsedAtomsRight 84 TS.HSFileLeft '../electrode/electron.TSHS' TS.HSFileRight '../electrode/electron.TSHS' TS.TBT.HSFile './electron.TSHS' TS.TBT.Emin -4.0 eV TS.TBT.Emax 4.0 eV TS.TBT.NPoints 200 望高手指教 |
回复此楼» 猜你喜欢
366求调剂
已经有9人回复
-
材料工程085601，270求调剂
已经有37人回复
-
279学硕食品专业求调剂院校
已经有18人回复
-
290调剂生物0860
已经有31人回复
-
一志愿085802 323分求调剂
已经有13人回复
-
277求调剂
已经有23人回复
-
322求调剂，08工科
已经有4人回复
-
材料工程281还有调剂机会吗
已经有30人回复
-
化学070300 求调剂
已经有16人回复
-
化工学硕294分，求导师收留
已经有12人回复
» 本主题相关价值贴推荐，对您同样有帮助:
maomao-666
木虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 4915.6
- 散金: 10
- 红花: 1
- 帖子: 74
- 在线: 122.7小时
- 虫号: 920616
- 注册: 2009-12-05
- 性别: MM
- 专业: 凝聚态物性 II ：电子结构
2楼2012-12-15 17:58:41
guohuazhong
至尊木虫 (职业作家)
- 1ST强帖: 1
- 应助: 52 (初中生)
- 贵宾: 0.032
- 金币: 35131.5
- 散金: 5
- 红花: 19
- 沙发: 1
- 帖子: 3924
- 在线: 885.6小时
- 虫号: 550098
- 注册: 2008-04-22
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
3楼2012-12-27 16:07:46
4楼2013-01-09 20:44:15
10