 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 3650 | 回復(fù): 9 | ||
| 當(dāng)前只顯示滿足指定條件的回帖，點擊這里查看本話題的所有回帖 | ||
飄在空中的雨金蟲 (小有名氣)
|
[求助]
castep 緊急求助 錯誤信息為什么
|
|
|
我做摻雜tio2，先做金紅石相tio2。 直接導(dǎo)入結(jié)構(gòu)，建立晶胞，然后幾何優(yōu)化，提示成功。再摻雜Sn到ti 的位置上， 然后幾何優(yōu)化也提示成功。可是將Sn 摻雜到o 的位置上，計算了四天多，曲線也沒有要收斂的意思，我就結(jié)束了計算。 然后計算純金紅石tio2的能帶結(jié)構(gòu)，態(tài)密度：都失敗。銳鈦礦tio2 的任何計算（幾何優(yōu)化。態(tài)密度）都失敗。都是一提交任務(wù)，沒幾分鐘就失敗了。 一提交任務(wù)，就提示：the job has failed. download any results generated so far? errors occurred during on job complete processing log 文件的錯誤提示為：error on job complete . failed to import document from E:/(保存路徑） 所有錯誤信息是一樣的。以銳鈦礦 tio2 的結(jié)構(gòu)優(yōu)化為例，錯誤信息為： Job started on host 20110222-1747 at Thu May 5 11:26:10 2011 +-------------------------------------------------+ | | | CCC AA SSS TTTTT EEEEE PPPP | | C A A S T E P P | | C AAAA SS T EEE PPPP | | C A A S T E P | | CCC A A SSS T EEEEE P | | | +-------------------------------------------------+ | | | Welcome to Materials Studio CASTEP version 5.0 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, M. Payne | | | | Contributors: | | P. Lindan, P. Haynes, J. White, V. Milman, | | N. Govind, M. Gibson, P. Tulip, V. Cocula, | | B. Montanari, D. Quigley, M. Glover, | | L. Bernasconi, A. Perlov, M. Plummer, | | E. McNellis, J. Meyer | | | | Copyright (c) 2000 - 2009 | | | | Please cite | | | | "First principles methods using CASTEP" | | | | Zeitschrift fuer Kristallographie | | 220(5-6) pp. 567-570 (2005) | | | | S. J. Clark, M. D. Segall, C. J. Pickard, | | P. J. Hasnip, M. J. Probert, K. Refson, | | M. C. Payne | | | | in all publications arising from | | your use of CASTEP | | | +-------------------------------------------------+ This version was compiled for i686-windows-msvc2008 on Oct 22 2009 License checkout of MS_castep successful Pseudo atomic calculation performed for O 2s2 2p4 Converged in 25 iterations to a total energy of -429.5309 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 34 iterations to a total energy of -1596.1593 eV Calculation parallelised over 1 nodes. K-points are distributed over 1 groups, each containing 1 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : TiO2_anatase.check type of calculation : geometry optimization stress calculation : on density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : off unlimited duration calculation timing information : on memory usage estimate : on write final potential to formatted file : off write final density to formatted file : off output length unit : A output mass unit : amu output time unit : ps output charge unit : e output energy unit : eV output force unit : eV/A output velocity unit : A/ps output pressure unit : GPa output inv_length unit : 1/A output frequency unit : cm-1 output force constant unit : eV/A**2 output volume unit : A**3 output IR intensity unit : (D/A)**2/amu output dipole unit : D output efield unit : eV/A/e wavefunctions paging : none random number generator seed : randomised (112610984) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** basis set accuracy : FINE plane wave basis set cut-off : 340.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 768.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 384.0 number of down spins : 384.0 treating system as non-spin-polarized number of bands : 461 ********************* Electronic Minimization Parameters ********************** Method: Treating system as metallic with density mixing treatment of electrons, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.1000E-05 eV eigen-energy convergence tolerance : 0.2082E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 number of fixed-spin iterations : 10 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.2082E-07 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 charge density mixing g-vector : 1.500 1/A ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 100 estimated bulk modulus : 25.00 GPa estimated line minimiser tolerance : 0.4000 total energy convergence tolerance : 0.1000E-04 eV/atom max ionic |force| tolerance : 0.3000E-01 eV/A max ionic |displacement| tolerance : 0.1000E-02 A max |stress component| tolerance : 0.5000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 7.5520000 0.0000000 0.0000000 0.8319896 0.0000000 0.0000000 0.0000000 7.5520000 0.0000000 0.0000000 0.8319896 0.0000000 0.0000000 0.0000000 18.9720000 0.0000000 0.0000000 0.3311820 Lattice parameters(A) Cell Angles a = 7.552000 alpha = 90.000000 b = 7.552000 beta = 90.000000 c = 18.972000 gamma = 90.000000 Current cell volume = 1082.024460 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 96 Total number of species in cell = 2 Max number of any one species = 64 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.000000 0.000000 0.104000 x x O 2 0.250000 0.250000 0.354000 x x O 3 0.000000 0.250000 0.229000 x x O 4 0.250000 0.000000 0.479000 x x O 5 0.250000 0.000000 0.271000 x x O 6 0.000000 0.250000 0.021000 x x O 7 0.250000 0.250000 0.146000 x x O 8 0.000000 0.000000 0.396000 x x O 9 0.500000 0.000000 0.104000 x x O 10 0.750000 0.250000 0.354000 x x O 11 0.500000 0.250000 0.229000 x x O 12 0.750000 0.000000 0.479000 x x O 13 0.750000 0.000000 0.271000 x x O 14 0.500000 0.250000 0.021000 x x O 15 0.750000 0.250000 0.146000 x x O 16 0.500000 0.000000 0.396000 x x O 17 0.000000 0.500000 0.104000 x x O 18 0.250000 0.750000 0.354000 x x O 19 0.000000 0.750000 0.229000 x x O 20 0.250000 0.500000 0.479000 x x O 21 0.250000 0.500000 0.271000 x x O 22 0.000000 0.750000 0.021000 x x O 23 0.250000 0.750000 0.146000 x x O 24 0.000000 0.500000 0.396000 x x O 25 0.500000 0.500000 0.104000 x x O 26 0.750000 0.750000 0.354000 x x O 27 0.500000 0.750000 0.229000 x x O 28 0.750000 0.500000 0.479000 x x O 29 0.750000 0.500000 0.271000 x x O 30 0.500000 0.750000 0.021000 x x O 31 0.750000 0.750000 0.146000 x x O 32 0.500000 0.500000 0.396000 x x O 33 0.000000 0.000000 0.604000 x x O 34 0.250000 0.250000 0.854000 x x O 35 0.000000 0.250000 0.729000 x x O 36 0.250000 0.000000 0.979000 x x O 37 0.250000 0.000000 0.771000 x x O 38 0.000000 0.250000 0.521000 x x O 39 0.250000 0.250000 0.646000 x x O 40 0.000000 0.000000 0.896000 x x O 41 0.500000 0.000000 0.604000 x x O 42 0.750000 0.250000 0.854000 x x O 43 0.500000 0.250000 0.729000 x x O 44 0.750000 0.000000 0.979000 x x O 45 0.750000 0.000000 0.771000 x x O 46 0.500000 0.250000 0.521000 x x O 47 0.750000 0.250000 0.646000 x x O 48 0.500000 0.000000 0.896000 x x O 49 0.000000 0.500000 0.604000 x x O 50 0.250000 0.750000 0.854000 x x O 51 0.000000 0.750000 0.729000 x x O 52 0.250000 0.500000 0.979000 x x O 53 0.250000 0.500000 0.771000 x x O 54 0.000000 0.750000 0.521000 x x O 55 0.250000 0.750000 0.646000 x x O 56 0.000000 0.500000 0.896000 x x O 57 0.500000 0.500000 0.604000 x x O 58 0.750000 0.750000 0.854000 x x O 59 0.500000 0.750000 0.729000 x x O 60 0.750000 0.500000 0.979000 x x O 61 0.750000 0.500000 0.771000 x x O 62 0.500000 0.750000 0.521000 x x O 63 0.750000 0.750000 0.646000 x x O 64 0.500000 0.500000 0.896000 x x Ti 1 0.000000 0.000000 0.000000 x x Ti 2 0.250000 0.250000 0.250000 x x Ti 3 0.000000 0.250000 0.125000 x x Ti 4 0.250000 0.000000 0.375000 x x Ti 5 0.500000 0.000000 0.000000 x x Ti 6 0.750000 0.250000 0.250000 x x Ti 7 0.500000 0.250000 0.125000 x x Ti 8 0.750000 0.000000 0.375000 x x Ti 9 0.000000 0.500000 0.000000 x x Ti 10 0.250000 0.750000 0.250000 x x Ti 11 0.000000 0.750000 0.125000 x x Ti 12 0.250000 0.500000 0.375000 x x Ti 13 0.500000 0.500000 0.000000 x x Ti 14 0.750000 0.750000 0.250000 x x Ti 15 0.500000 0.750000 0.125000 x x Ti 16 0.750000 0.500000 0.375000 x x Ti 17 0.000000 0.000000 0.500000 x x Ti 18 0.250000 0.250000 0.750000 x x Ti 19 0.000000 0.250000 0.625000 x x Ti 20 0.250000 0.000000 0.875000 x x Ti 21 0.500000 0.000000 0.500000 x x Ti 22 0.750000 0.250000 0.750000 x x Ti 23 0.500000 0.250000 0.625000 x x Ti 24 0.750000 0.000000 0.875000 x x Ti 25 0.000000 0.500000 0.500000 x x Ti 26 0.250000 0.750000 0.750000 x x Ti 27 0.000000 0.750000 0.625000 x x Ti 28 0.250000 0.500000 0.875000 x x Ti 29 0.500000 0.500000 0.500000 x x Ti 30 0.750000 0.750000 0.750000 x x Ti 31 0.500000 0.750000 0.625000 x x Ti 32 0.750000 0.500000 0.875000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Ti 47.9000015 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Ti 0.3020000 Isotope 47 Files used for pseudopotentials: O O_00PBE.usp Ti Ti_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 3 3 1 Number of kpoints used = 5 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.333333 0.333333 0.000000 0.2222222 + + 2 0.333333 0.000000 0.000000 0.2222222 + + 3 0.333333 -0.333333 0.000000 0.2222222 + + 4 0.000000 0.333333 0.000000 0.2222222 + + 5 0.000000 0.000000 0.000000 0.1111111 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- There are no symmetry operations specified or generated for this cell There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.00000 ANG Point group of crystal = 1: C1, 1, 1 Centre of mass is NOT constrained Number of cell constraints= 0 Cell constraints are: 1 2 3 4 5 6 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 951.8 MB 255.3 MB | | Electronic energy minimisation requirements 874.4 MB 543.2 MB | | ----------------------------- | | Approx. total storage required per node 1826.2 MB 798.6 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 3 cut-off energies. Calculating total energy with cut-off of 330.000eV. ************************************************************************ The memory required for this calculation exceeds machine capacity. Unable to continue. Run will be ABORTED. Suggestions: Check the run setup is reasonable; in particular cell dimensions, number of atoms, plane wave cutoff all affect memory consumption. Investigate the parameters "opt_strategy"/"opt_strategy_bias" and "page_wvfns" which may be used to reduce memory requirements. If the calculation is being run on a distributed memory computer consider increasing the number of processors. It may be necessary to run this calculation on another computer with more RAM or upgrade the physical RAM on the current system. ************************************************************************ Information for developers: ALLOCATE request failed for array "coeffs" in routine "wave_allocate_wv" Current trace stack: wave_allocate_wv calculate_finite_basis_corr check_elec_ground_state castep |
回復(fù)此樓» 猜你喜歡
環(huán)境工程 085701，267求調(diào)劑
已經(jīng)有9人回復(fù)
-
085601一志愿西北工業(yè)大學(xué)初試346
已經(jīng)有4人回復(fù)
-
材料與化工（0856）304求B區(qū)調(diào)劑
已經(jīng)有10人回復(fù)
-
本2一志愿C9-333分，材料科學(xué)與工程，求調(diào)劑
已經(jīng)有4人回復(fù)
-
一志愿中海洋320化學(xué)工程與技術(shù)學(xué)碩求調(diào)劑
已經(jīng)有6人回復(fù)
-
070300化學(xué)279求調(diào)劑
已經(jīng)有7人回復(fù)
-
085601一志愿中山大學(xué)深圳材料工程330求調(diào)劑
已經(jīng)有5人回復(fù)
-
293分求調(diào)劑，外語為俄語
已經(jīng)有4人回復(fù)
-
0856調(diào)劑
已經(jīng)有3人回復(fù)
-
一志愿大連理工大學(xué)材料求調(diào)劑
已經(jīng)有6人回復(fù)
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- 【求助】castep計算聲子譜，為什么不能進行振動分析
已經(jīng)有9人回復(fù)
- 【求助】CASTEP “xxxx_Efield.castep" 出錯信息求解
已經(jīng)有7人回復(fù)
- 【求助】CASTEP計算出錯，運行失敗，請高手幫忙。
已經(jīng)有11人回復(fù)
- 【求助】CASTEP 錯誤
已經(jīng)有12人回復(fù)
- 【求助成功】這樣的castep出錯信息說明什么？
已經(jīng)有7人回復(fù)
- 【求助】castep 計算斷電了怎么辦！
已經(jīng)有9人回復(fù)
- 【求助】Castep中遇到一幾何優(yōu)化問題，緊急求助！
已經(jīng)有5人回復(fù)
- 【求助】Castep和Dmol的能量為什么差這么大？
已經(jīng)有15人回復(fù)
飄在空中的雨
金蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 1437.7
- 散金: 2
- 帖子: 242
- 在線: 87.4小時
- 蟲號: 1166909
- 注冊: 2010-12-10
- 性別: MM
- 專業(yè): 化工熱力學(xué)和基礎(chǔ)數(shù)據(jù)
4樓2011-05-23 15:18:44
qiudong1009
金蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 829.9
- 散金: 26
- 帖子: 113
- 在線: 42.4小時
- 蟲號: 1171728
- 注冊: 2010-12-17
- 性別: GG
- 專業(yè): 無機非金屬類電介質(zhì)與電解
2樓2011-05-06 08:32:23
3樓2011-05-23 10:09:31
Gubil
新蟲 (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 138.3
- 帖子: 34
- 在線: 18.4小時
- 蟲號: 1673845
- 注冊: 2012-03-07
- 性別: GG
- 專業(yè): 金屬結(jié)構(gòu)材料
5樓2012-03-28 11:47:06
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 材料與化工（0856）304求B區(qū)調(diào)劑 +6 | 邱gl 2026-03-30 | 10/500 |
|
|---|---|---|---|---|
|
[考研] 070300化學(xué)279求調(diào)劑 +5 | 哈哈哈^_^ 2026-03-31 | 7/350 |
|
|
|
[考研] 一志愿北京化工大學(xué)材料與化工（085600）296求調(diào)劑 +25 | 稻妻小編 2026-03-26 | 25/1250 |
|
|
|
[考研] 一志愿哈爾濱工業(yè)大學(xué)材料與化工方向336分 +12 | 辰沐5211314 2026-03-26 | 12/600 |
|
|
|
[考研] 085600，專業(yè)課化工原理，320分求調(diào)劑 +5 | 大饞小子 2026-03-29 | 5/250 |
|
|
|
[考研] 332求調(diào)劑 +6 | @MZB382400 2026-03-28 | 6/300 |
|
|
|
[考研] 283求調(diào)劑（080500） +14 | A child 2026-03-27 | 14/700 |
|
|
|
[考研] 環(huán)境科學(xué)與工程334分求調(diào)劑 +6 | 王一一依依 2026-03-30 | 8/400 |
|
|
|
[考研] 0856求調(diào)劑 +8 | 楒桉 2026-03-28 | 8/400 |
|
|
|
[考研] 305求調(diào)劑 +8 | RuiFairyrui 2026-03-28 | 8/400 |
|
|
|
[考研] 308求調(diào)劑 +7 | 墨墨漠 2026-03-27 | 7/350 |
|
|
|
[考研] 340求調(diào)劑 +5 | jhx777 2026-03-27 | 5/250 |
|
|
|
[考研] 331環(huán)境科學(xué)與工程求調(diào)劑 +3 | 熠然好運氣 2026-03-27 | 3/150 |
|
|
|
[考研] 0856調(diào)劑 +5 | 求求讓我有書讀?/a> 2026-03-26 | 6/300 |
|
|
|
[考研] 279 分 求調(diào)劑 +4 | 睡個好覺_16 2026-03-24 | 4/200 |
|
|
|
[考研] 316求調(diào)劑 +5 | Pigcasso 2026-03-24 | 5/250 |
|
|
|
[考研] 0703化學(xué)338求調(diào)劑！ +6 | Zuhui0306 2026-03-26 | 7/350 |
|
|
|
[考研] 求調(diào)劑 一志愿 本科 北科大 化學(xué) 343 +6 | 13831862839 2026-03-24 | 7/350 |
|
|
|
[考研] 309求調(diào)劑 +4 | gajsj 2026-03-25 | 5/250 |
|
|
|
[考研] 334分 一志愿武理-080500 材料求調(diào)劑 +4 | 李李不服輸 2026-03-25 | 4/200 |
|