 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 3 | 1/1 | 返回列表 |
| 查看: 846 | 回復(fù): 2 | ||
785524519金蟲 (正式寫手)
|
[求助]
siesta中計算怎么得不到PDOS文件 已有1人參與
|
|
請問我的輸入文件錯在哪里為什么運行后報錯。下面是輸入的fdf（PS例子在電腦運行成功了，確定是參數(shù)設(shè)置的問題） # 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 |
回復(fù)此樓» 猜你喜歡
調(diào)劑申請
已經(jīng)有7人回復(fù)
-
環(huán)境工程297分求調(diào)劑一志愿杭高院
已經(jīng)有8人回復(fù)
-
070300化學(xué)調(diào)劑
已經(jīng)有7人回復(fù)
-
一志愿085600中科院寧波所276分求調(diào)劑
已經(jīng)有15人回復(fù)
-
288資源與環(huán)境專碩求調(diào)劑，不限專業(yè)，有學(xué)上就行
已經(jīng)有22人回復(fù)
-
273求調(diào)劑
已經(jīng)有8人回復(fù)
-
267求調(diào)劑
已經(jīng)有9人回復(fù)
-
調(diào)劑推薦
已經(jīng)有8人回復(fù)
-
324分 085600材料與化工
已經(jīng)有8人回復(fù)
-
一志愿 南京航空航天大學(xué) ，080500材料科學(xué)與工程學(xué)碩
已經(jīng)有4人回復(fù)
785524519
金蟲 (正式寫手)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 2240.2
- 紅花: 2
- 帖子: 329
- 在線: 157小時
- 蟲號: 4078654
- 注冊: 2015-09-17
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2016-08-29 18:45:33
zhangguangping
木蟲 (著名寫手)
- 1ST強(qiáng)帖: 23
- 應(yīng)助: 71 (初中生)
- 貴賓: 0.031
- 金幣: 1973.1
- 散金: 9059
- 紅花: 79
- 帖子: 2681
- 在線: 2128.8小時
- 蟲號: 529624
- 注冊: 2008-03-20
- 性別: GG
- 專業(yè): 原子和分子物理
【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
785524519(蛋蛋小童鞋代發(fā)): 金幣+4, 謝謝交流 2016-12-14 22:30:40
785524519: 金幣+20, ★★★★★最佳答案, 謝謝應(yīng)助 2017-04-12 22:00:45
785524519(蛋蛋小童鞋代發(fā)): 金幣+4, 謝謝交流 2016-12-14 22:30:40
785524519: 金幣+20, ★★★★★最佳答案, 謝謝應(yīng)助 2017-04-12 22:00:45
|
%block ProjectedDensityOfStates -15 10 0.3446 700 eV %endblock ProjectedDensityOfStates 修改為： %block ProjectedDensityOfStates -15.0 10.0 0.3446 700 eV %endblock ProjectedDensityOfStates siesta源代碼有的時候讀入的數(shù)據(jù)還是要求比較高的。 |
3樓2016-12-14 21:57:30
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 785524519 的主題更新
| 3 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 342求調(diào)劑 +7 | Mary Keen 2026-03-28 | 7/350 |
|
|---|---|---|---|---|
|
|
[考研] 086000生物與醫(yī)藥298調(diào)劑求助 +3 | 元元青青 2026-03-31 | 5/250 |
|
|
[考研] 一志愿華東師范大學(xué)有機(jī)化學(xué)專業(yè)，初試351分，復(fù)試被刷求調(diào)劑! +9 | 真名有冰 2026-03-29 | 10/500 |
|
|
|
[考研] 070300一志愿211，312分求調(diào)劑院校 +12 | 小黃鴨寶 2026-03-30 | 12/600 |
|
|
|
[考研] 江蘇蘇北高校誠邀調(diào)劑同學(xué) +3 | zzll406 2026-03-31 | 3/150 |
|
|
|
[考研]
 一志愿武漢理工，總分321，英一數(shù)二，求老師收留。
+12
|
nnnnnnn5 2026-03-25 | 12/600 |
|
|
|
[考研] 調(diào)劑求院校招收 +7 | 鶴鯨鴿 2026-03-28 | 7/350 |
|
|
|
[考研] 08工科，295，接受跨專業(yè)調(diào)劑 +6 | lmnlzy 2026-03-30 | 6/300 |
|
|
|
[考研] 22408 359分調(diào)劑 +4 | Qshers 2026-03-27 | 8/400 |
|
|
|
[考研] 英一數(shù)一408，總分284，二戰(zhàn)真誠求調(diào)劑 +3 | 12.27 2026-03-30 | 5/250 |
|
|
|
[考研] 一志愿華中師范化學(xué)332分求調(diào)劑 +3 | Lyy930824@ 2026-03-29 | 3/150 |
|
|
|
[考研] 一志愿南開大學(xué)0710生物學(xué)359求調(diào)劑 +5 | 兔兔兔111223314 2026-03-29 | 7/350 |
|
|
|
[考研] 328求調(diào)劑 +8 | 嗯滴的基本都 2026-03-27 | 8/400 |
|
|
|
[考研] 342求調(diào)劑 +4 | 加油a李zs 2026-03-26 | 4/200 |
|
|
|
[考研] 085404求調(diào)劑，總分309，本科經(jīng)歷較為豐富 +6 | 來財aa 2026-03-25 | 6/300 |
|
|
|
[考研] 295求調(diào)劑 +5 | wei-5 2026-03-26 | 5/250 |
|
|
|
[考研] 【求調(diào)劑】085601材料工程專碩 | 總分272 | +7 | 腳滑的守法公民 2026-03-27 | 7/350 |
|
|
|
[考研]
一志愿廈門大學(xué)化學(xué)學(xué)碩307求調(diào)劑
+10
|
y7czhao 2026-03-26 | 10/500 |
|
|
|
[考研] 機(jī)械學(xué)碩310分，數(shù)一英一，一志愿211本科雙非找調(diào)劑信息 +3 | @357 2026-03-25 | 3/150 |
|
|
|
[考研] 打過很多競賽，085406控制工程300分，求調(diào)劑 +3 | askeladz 2026-03-26 | 3/150 |
|