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wastefall新蟲 (初入文壇)
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[求助]
castep對表面結(jié)構(gòu)優(yōu)化時出現(xiàn)Incomplete CASTEP output file 錯誤
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 【求助】MS的Castep對切出來的表面進(jìn)行結(jié)構(gòu)優(yōu)化出現(xiàn)報錯，project log里面的提示是2024/11/29@19:49:38 [39JZ6] - gamma-Fe2O3-optimized (1 1 0) CASTEP GeomOpt ERROR Incomplete CASTEP output file 2024/11/29@19:49:43 [39JZ6] - gamma-Fe2O3-optimized (1 1 0) CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Simulation-Liu\gamma-Fe2O3_Files\Documents\Fe2O3(110)\gamma-Fe2O3-optimized (1 1 0) CASTEP GeomOpt\gamma-Fe2O3-optimized (1 1 0).xsd. - Binary file with CASTEP results not present. 2024/11/29@19:49:43 [39JZ6] - gamma-Fe2O3-optimized (1 1 0) CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived. castep文件如下所示： This version was compiled for x86_64-rhel7-intel19.0 on Oct 26 2022 Code version: fdad7da Intel(R) Math Kernel Library Version 2019.0.4 Fundamental constants values: CODATA 2018 License checkout of MS_castep successful Atomic calculation performed for O: 1s2 2s2 2p4 Converged in 61 iterations to an ae energy of -2040.902 eV Identity difference: 4.10E-04 ============================================================ | Pseudopotential Report - Date of generation 29-11-2024 | ------------------------------------------------------------ | Element: O Ionic charge: 6.00 Level of theory: PBE | | Atomic Solver: Koelling-Harmon | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 2s 2.000 -0.881 | | 2p 4.000 -0.332 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.881 1.100 qc 0 | | 2 0 0.250 1.100 qc 0 | | 3 1 -0.332 1.100 qc 0 | | 4 1 0.250 1.100 qc 0 | | loc 2 0.000 1.100 pn 0 | | | | Augmentation charge Rinner = 0.769 | | Partial core correction Rc = 0.769 | ------------------------------------------------------------ | "2|1.1|14|18|21|20UU:21UU(qc=7)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for O: 1s2 2s2 2p4 Converged in 61 iterations to an ae energy of -2040.902 eV --------------------------------------- AE eigenvalue nl 10 = -18.91475256 AE eigenvalue nl 20 = -0.88057101 AE eigenvalue nl 21 = -0.33186952 --------------------------------------- PS eigenvalue nl 20 = -0.88059206 PS eigenvalue nl 21 = -0.33182157 --------------------------------------- Maximum eigenvalue error: 4.80E-05 Derived cutoff energies: C= 14 M= 17 F= 20 E= 22 Checking for ghost states up to 1.49452 Ha No Ghost States Identified *************************************** Atomic calculation performed for Fe: 1s2 2s2 2p6 3s2 3p6 3d6 4s2 Converged in 96 iterations to an ae energy of -34625.102 eV Identity difference: 7.18E-04 ============================================================ | Pseudopotential Report - Date of generation 29-11-2024 | ------------------------------------------------------------ | Element: Fe Ionic charge: 8.00 Level of theory: PBE | | Atomic Solver: Koelling-Harmon | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 3d 6.000 -0.276 | | 4s 2.000 -0.194 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.194 2.399 qc 0 | | 2 0 0.250 2.399 qc 0 | | 3 1 0.000 2.399 qc 0 | | 4 1 0.250 2.399 qc 0 | | 5 2 -0.276 1.997 qc 0 | | 6 2 0.250 1.997 qc 0 | | loc 3 0.000 2.399 pn 0 | | | | Augmentation charge Rinner = 1.000 | | Partial core correction Rc = 1.000 | ------------------------------------------------------------ | "3|2.4|2.4|1|9|11|13|40UU:41UU:32U2U2(qc=5.5)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for Fe: 1s2 2s2 2p6 3s2 3p6 3d6 4s2 Converged in 96 iterations to an ae energy of -34625.102 eV --------------------------------------- AE eigenvalue nl 10 = -257.20541507 AE eigenvalue nl 20 = -30.12435919 AE eigenvalue nl 21 = -25.66770347 AE eigenvalue nl 30 = -3.45508708 AE eigenvalue nl 31 = -2.20653500 AE eigenvalue nl 32 = -0.27580153 AE eigenvalue nl 40 = -0.19448230 --------------------------------------- PS eigenvalue nl 32 = -0.27573806 PS eigenvalue nl 40 = -0.19448391 --------------------------------------- Maximum eigenvalue error: 6.35E-05 Derived cutoff energies: C= 9 M= 9 F= 12 E= 12 Checking for ghost states up to 1.42629 Ha No Ghost States Identified *************************************** Pseudo atomic calculation performed for O 2s2 2p4 Converged in 24 iterations to a total energy of -432.6834 eV Pseudo atomic calculation performed for Fe 3d6 4s2 Converged in 34 iterations to a total energy of -853.8228 eV i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 i03r3n19 Last known process information: =============================== Name: castepexe.exe State: R (running) Tgid: 26924 Ngid: 0 Pid: 26924 PPid: 26921 TracerPid: 0 Uid: 20420 20420 20420 20420 Gid: 73968 73968 73968 73968 FDSize: 0 Groups: 39 10002 73968 Threads: 1 SigQ: 35/1021887 SigPnd: 0000000000000000 ShdPnd: 0000000000000100 SigBlk: 0000000000000000 SigIgn: 0000000000000000 SigCgt: 00000001800046ef CapInh: 0000000000000000 CapPrm: 0000000000000000 CapEff: 0000000000000000 CapBnd: 0000001fffffffff CapAmb: 0000000000000000 Seccomp: 0 Speculation_Store_Bypass: thread vulnerable Cpus_allowed: 00000000,00000f00 Cpus_allowed_list: 8-11 Mems_allowed: 00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,000000ff Mems_allowed_list: 0-7 voluntary_ctxt_switches: 6172 nonvoluntary_ctxt_switches: 7313 請問這個是什么問題，困擾一周了沒解決，之前以為可能是中途移動了文件路徑，后來重算還是出現(xiàn)這個問題。計算單胞沒有這個問題，就在計算表面時出現(xiàn)。設(shè)備是本地win10，通過gateway在服務(wù)器上計算的。 |
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