 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 2982 | 回復(fù): 20 | ||
| 當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖 | ||
怒沖星河木蟲(chóng) (正式寫(xiě)手)
|
[求助]
castep聲子計(jì)算未知原因失敗
|
|
|
用castep對(duì)Ni3Pt進(jìn)行聲子計(jì)算，不知什么原因失敗了 文件如下： Pseudo atomic calculation performed for Ni 3s2 3p6 3d8 4s2 Converged in 39 iterations to a total energy of -4270.8633 eV Pseudo atomic calculation performed for Pt 5d9 6s1 Converged in 28 iterations to a total energy of -716.8235 eV Calculation not parallelised. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : Ni3Pt.check type of calculation : single point energy stress calculation : off 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 write BibTeX reference list : on 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 output entropy unit : J/mol/K wavefunctions paging : none random number generator seed : randomised (212502906) 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 <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 860.0000 eV size of standard grid : 1.5000 size of fine gmax : 22.5361 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 64.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 32.00 number of down spins : 32.00 treating system as non-spin-polarized number of bands : 39 ********************* 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. : 0.5000E-06 eV eigen-energy convergence tolerance : 0.5128E-07 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 : 0.5128E-08 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 860.0 eV charge density mixing g-vector : 1.500 1/A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5930392 0.0000000 0.0000000 1.7487105 0.0000000 0.0000000 0.0000000 3.5930392 0.0000000 0.0000000 1.7487105 0.0000000 0.0000000 0.0000000 3.5930392 0.0000000 0.0000000 1.7487105 Lattice parameters(A) Cell Angles a = 3.593039 alpha = 90.000000 b = 3.593039 beta = 90.000000 c = 3.593039 gamma = 90.000000 Current cell volume = 46.385888 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 4 Total number of species in cell = 2 Max number of any one species = 3 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Ni 1 0.000000 0.500000 0.500000 x x Ni 2 0.500000 0.000000 0.500000 x x Ni 3 0.500000 0.500000 0.000000 x x Pt 1 0.000000 0.000000 0.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Ni 58.7099991 Pt 195.0899963 Electric Quadrupole Moment (Barn) Ni 0.1620000 Isotope 61 Pt 1.0000000 No Isotope Defined Files used for pseudopotentials: Ni Ni_00PBE_OP.recpot Pt Pt_00PBE_OP.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 6 6 6 Number of kpoints used = 10 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.416667 0.416667 0.416667 0.0370370 + + 2 0.416667 0.416667 0.250000 0.1111111 + + 3 0.416667 0.416667 0.083333 0.1111111 + + 4 0.416667 0.250000 0.250000 0.1111111 + + 5 0.416667 0.250000 0.083333 0.2222222 + + 6 0.416667 0.083333 0.083333 0.1111111 + + 7 0.250000 0.250000 0.250000 0.0370370 + + 8 0.250000 0.250000 0.083333 0.1111111 + + 9 0.250000 0.083333 0.083333 0.1111111 + + 10 0.083333 0.083333 0.083333 0.0370370 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 48 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.00000 ANG Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 5 Cell constraints are: 1 1 1 0 0 0 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 39.0 MB 0.0 MB | | Electronic energy minimisation requirements 21.5 MB 15.9 MB | | ----------------------------- | | Approx. total storage required per node 60.5 MB 15.9 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -1.31061150E+004 0.00000000E+000 0.78 <-- SCF 1 -1.32402763E+004 1.14506873E+001 3.35403379E+001 6.39 <-- SCF 2 -1.35404367E+004 6.40275175E+000 7.50401079E+001 10.64 <-- SCF 3 -1.35541799E+004 5.90166761E+000 3.43577928E+000 13.70 <-- SCF 4 -1.35549192E+004 5.88483534E+000 1.84829656E-001 18.59 <-- SCF 5 -1.35572208E+004 7.21857059E+000 5.75405641E-001 22.23 <-- SCF 6 -1.35527108E+004 5.83193807E+000 -1.12751156E+000 25.86 <-- SCF 7 -1.35526964E+004 5.80084663E+000 -3.59850256E-003 30.64 <-- SCF 8 -1.35526994E+004 5.82002587E+000 7.72961361E-004 34.08 <-- SCF 9 -1.35526997E+004 5.80707011E+000 5.73070765E-005 38.94 <-- SCF 10 -1.35526996E+004 5.80906619E+000 -1.79040618E-005 42.38 <-- SCF 11 -1.35526996E+004 5.80850429E+000 -3.48392411E-006 45.08 <-- SCF 12 -1.35526996E+004 5.80832691E+000 -1.31979697E-009 47.19 <-- SCF 13 -1.35526996E+004 5.80804465E+000 2.44199177E-008 49.28 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -13552.64407174 eV Final free energy (E-TS) = -13552.69959320 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -13552.67183247 eV Writing model to Ni3Pt.check ***************** Symmetrised Forces ***************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * Ni 1 0.00000 0.00000 0.00000 * * Ni 2 0.00000 0.00000 0.00000 * * Ni 3 0.00000 0.00000 0.00000 * * Pt 1 0.00000 0.00000 0.00000 * * * ****************************************************** Writing model to Ni3Pt.check Writing analysis data to Ni3Pt.castep_bin A BibTeX formatted list of references used in this run has been written to Ni3Pt.bib Initialisation time = 0.59 s Calculation time = 49.19 s Finalisation time = 0.16 s Total time = 49.94 s  請(qǐng)各位高手指教 |
回復(fù)此樓» 猜你喜歡
299求調(diào)劑
已經(jīng)有8人回復(fù)
-
一志愿北京理工大學(xué)本科211材料工程294求調(diào)劑
已經(jīng)有6人回復(fù)
-
300求調(diào)劑，材料科學(xué)英一數(shù)二
已經(jīng)有8人回復(fù)
-
招收生物學(xué)/細(xì)胞生物學(xué)調(diào)劑
已經(jīng)有5人回復(fù)
-
070305高分子化學(xué)與物理 304分求調(diào)劑
已經(jīng)有7人回復(fù)
-
289求調(diào)劑
已經(jīng)有13人回復(fù)
-
一志愿哈爾濱工業(yè)大學(xué)材料與化工方向336分
已經(jīng)有9人回復(fù)
-
081200-11408-276學(xué)碩求調(diào)劑
已經(jīng)有6人回復(fù)
-
調(diào)劑求院校招收
已經(jīng)有5人回復(fù)
-
調(diào)劑310
已經(jīng)有8人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- castep無(wú)法計(jì)算聲子譜，出現(xiàn)如下提示是什么原因，請(qǐng)大師指教。
已經(jīng)有11人回復(fù)
- castep聲子分布和聲子態(tài)密度計(jì)算的問(wèn)題
已經(jīng)有10人回復(fù)
- CASTEP 怎么計(jì)算石墨烯的聲子譜？
已經(jīng)有8人回復(fù)
- CAstep計(jì)算聲子出現(xiàn)虛頻后得到的熱力學(xué)數(shù)據(jù)還有效嗎？
已經(jīng)有9人回復(fù)
- castep固定體積的結(jié)構(gòu)優(yōu)化和計(jì)算聲子譜的問(wèn)題
已經(jīng)有25人回復(fù)
- castep 計(jì)算聲子光譜總是出錯(cuò)
已經(jīng)有8人回復(fù)
- 今天用CASTEP計(jì)算聲子譜，出現(xiàn)下列提示，有能看懂的大俠幫忙解釋下
已經(jīng)有11人回復(fù)
- 如何通過(guò)聲子計(jì)算求解熱導(dǎo)率
已經(jīng)有5人回復(fù)
- castep計(jì)算Fe2O3聲子譜失敗，原因求教~~
已經(jīng)有10人回復(fù)
- 自旋體系的聲子計(jì)算應(yīng)該用什么軟件呢？
已經(jīng)有5人回復(fù)
- 【求助】castep計(jì)算聲子譜，為什么不能進(jìn)行振動(dòng)分析
已經(jīng)有9人回復(fù)
- 【求助】castep計(jì)算聲子譜求助
已經(jīng)有9人回復(fù)
- 【求助】請(qǐng)教CASTEP計(jì)算聲子譜后出現(xiàn)虛頻
已經(jīng)有6人回復(fù)
- 【求助】Castep計(jì)算聲子遇到的問(wèn)題
已經(jīng)有5人回復(fù)
- 【求助】請(qǐng)問(wèn)大家在做聲子計(jì)算時(shí)，這個(gè) qpt是按照什么設(shè)置的？？？？
已經(jīng)有9人回復(fù)
- 【求助】用MS中的castep計(jì)算聲子振動(dòng)模頻率，具體怎么算
已經(jīng)有10人回復(fù)
怒沖星河
木蟲(chóng) (正式寫(xiě)手)
- 應(yīng)助: 18 (小學(xué)生)
- 金幣: 1553.5
- 散金: 62
- 紅花: 5
- 帖子: 597
- 在線: 177.4小時(shí)
- 蟲(chóng)號(hào): 2542092
- 注冊(cè): 2013-07-11
- 專業(yè): 金屬材料的合金相、相變及
3樓2013-09-07 19:44:10
identation
金蟲(chóng) (著名寫(xiě)手)
- 1ST強(qiáng)帖: 16
- 應(yīng)助: 46 (小學(xué)生)
- 貴賓: 2.516
- 金幣: 253.4
- 散金: 2603
- 紅花: 44
- 帖子: 1283
- 在線: 500.5小時(shí)
- 蟲(chóng)號(hào): 842155
- 注冊(cè): 2009-09-06
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
★ ★ ★ ★ ★
franch: 金幣+5, 謝謝回帖交流，， 2013-09-09 22:07:49
franch: 金幣+5, 謝謝回帖交流，， 2013-09-09 22:07:49
|
這個(gè)不太清楚，沒(méi)用CASTEP算過(guò)聲子譜 出錯(cuò)的可能原因包括：1.體系太大，內(nèi)存不夠；2.你計(jì)算的是金屬或者合金體系，沒(méi)有g(shù)ap，但是你勾選了Born有效電荷選項(xiàng)，這也會(huì)出錯(cuò)；3.對(duì)稱性的問(wèn)題 你到log文件中看看能不能搜到error的具體信息，再分析。。。 另外，你試試把截?cái)嗄芨男×嗽囋嚳?br /> 我用VASP計(jì)算過(guò)聲子譜，沒(méi)用過(guò)CASTEP，就不應(yīng)助了 |
4樓2013-09-08 09:26:06
怒沖星河
木蟲(chóng) (正式寫(xiě)手)
- 應(yīng)助: 18 (小學(xué)生)
- 金幣: 1553.5
- 散金: 62
- 紅花: 5
- 帖子: 597
- 在線: 177.4小時(shí)
- 蟲(chóng)號(hào): 2542092
- 注冊(cè): 2013-07-11
- 專業(yè): 金屬材料的合金相、相變及
5樓2013-09-08 10:27:58
identation
金蟲(chóng) (著名寫(xiě)手)
- 1ST強(qiáng)帖: 16
- 應(yīng)助: 46 (小學(xué)生)
- 貴賓: 2.516
- 金幣: 253.4
- 散金: 2603
- 紅花: 44
- 帖子: 1283
- 在線: 500.5小時(shí)
- 蟲(chóng)號(hào): 842155
- 注冊(cè): 2009-09-06
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
6樓2013-09-08 10:32:17
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 348求調(diào)劑 +3 | 小懶蟲(chóng)不懶了 2026-03-28 | 3/150 |
|
|---|---|---|---|---|
|
|
[考研] 311（085601）求調(diào)劑 +4 | liziyeyeye 2026-03-28 | 4/200 |
|
|
[考研] 一志愿北京工業(yè)大學(xué)，324分求調(diào)劑 +4 | 零八# 2026-03-28 | 4/200 |
|
|
|
[考研] 求化學(xué)調(diào)劑 +4 | wulanna 2026-03-28 | 4/200 |
|
|
|
[考研] 070300求調(diào)劑306分 +4 | 26要上岸 2026-03-27 | 4/200 |
|
|
|
[考研] 308求調(diào)劑 +7 | 墨墨漠 2026-03-27 | 7/350 |
|
|
|
[考研] 一志愿南師大0703化學(xué) 275求調(diào)劑 +4 | Ripcord上岸 2026-03-27 | 4/200 |
|
|
|
[考研] 286求調(diào)劑 +4 | lim0922 2026-03-26 | 4/200 |
|
|
|
[考研] 求調(diào)劑323材料與化工 +7 | 1124361 2026-03-24 | 7/350 |
|
|
|
[考研] 327求調(diào)劑 +7 | prayer13 2026-03-23 | 7/350 |
|
|
|
[考研]
 085602 289分求調(diào)劑
+8
|
WWW西西弗斯 2026-03-24 | 8/400 |
|
|
|
[考研] 一志愿河工大 081700 276求調(diào)劑 +4 | 地球繞著太陽(yáng)轉(zhuǎn) 2026-03-23 | 4/200 |
|
|
|
[考研] 290分調(diào)劑求助 +3 | 吉祥止止陳 2026-03-25 | 3/150 |
|
|
|
[考研] 材料與化工304求B區(qū)調(diào)劑 +3 | 邱gl 2026-03-25 | 3/150 |
|
|
|
[考研] 26考研-291分-廈門(mén)大學(xué)（085601）-柔性電子學(xué)院材料工程專業(yè)求調(diào)劑 +3 | min3 2026-03-24 | 4/200 |
|
|
|
[考研] 284求調(diào)劑 +15 | Zhao anqi 2026-03-22 | 15/750 |
|
|
|
[考研]
材料考研調(diào)劑生
+3
|
黃粱一夢(mèng)千年 2026-03-24 | 3/150 |
|
|
|
[考研] 求調(diào)劑一志愿武漢理工大學(xué)材料工程（085601） +5 | WW.' 2026-03-23 | 7/350 |
|
|
|
[考研] 284求調(diào)劑 +3 | yanzhixue111 2026-03-23 | 6/300 |
|
|
|
[考研] 333求調(diào)劑 +3 | ALULU4408 2026-03-23 | 3/150 |
|