| 查看: 1804 | 回复: 2 | ||
liyideyonghu新虫 (初入文坛)
|
[求助]
在服务器上用CASTEP计算phonon，程序无报错就停止已有1人参与
|
|
这里先贴出来我的 .param文件和 .castep文件，在最后有写我遇到的问题。 本人CASPTEP刚入门的新手，对于这种无报错的问题完全不知道从何着手解决。希望有大侠可以指点一二。 以下是 .param 文件 task : Phonon continuation : default spin_polarized : false elec_energy_tol : 5.000000000000000e-007 cut_off_energy : 830.000000000000000 calculate_stress : false calculate_ELF : false popn_calculate : false calculate_hirshfeld : false calculate_densdiff : false phonon_calc_lo_to_splitting : true phonon_sum_rule : true born_charge_sum_rule : true backup_interval : 900 phonon_energy_tol : 1.000000000000000e-005 phonon_fine_method : interpolate phonon_force_constant_cutoff : 10.741427819999998 ang phonon_max_cycles : 200 bs_max_iter : 250 bs_max_cg_steps : 25 bs_eigenvalue_tol : 1.0e-9 pdos_calculate_weights : false num_dump_cycles : 0 bs_write_eigenvalues : false EFIELD_MAX_CYCLES : 200 ======================================================================分割线 以下是 .castep 文件 Job started on host node01 at Wed Aug 28 07:37:00 2019 +-------------------------------------------------+ | | | 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 | | | +-------------------------------------------------+ | | | Materials Studio CASTEP version 2017 R2 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, J. R. Yates, 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, J. Gale, D. Jochym | | J. Aarons, B. Walker, R. Gillen, D. Jones | | T. Green, I. J. Bush, C. J. Armstrong, | | E. J. Higgins, E. L. Brown, M. S. McFly, | | J. Wilkins, B-C. Shih, P. J. P. Byrne | | | | Copyright (c) 2000 - 2016 | | | | 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 x86_64-rhel6-intel16.0 on Dec 07 2016 Code version: 7217 Intel(R) Math Kernel Library Version 11.3.1 Fundamental constants values: CODATA 2010 License checkout of MS_castep successful Warning - deprecated keyword PHONON_SUM_RULE found in input file - preferred usage is PHONON_SUM_RULE_METHOD Warning in parameters_validate: current value of ELEC_ENERGY_TOL = 0.500000E-06eV is too large to achieve desired level of convergence of response properties. This may cause convergence failures and/or inaccuracy of results of PHONON calculations - recommend you use a smaller value, e.g. ELEC_ENERGY_TOL ~ 0.221894E-09eV Warning in parameters_validate: current value of ELEC_EIGENVALUE_TOL = 0.101911E-06eV is too large to achieve desired level of convergence of response properties. This may cause convergence failures and/or inaccuracy of results of PHONON calculations - recommend you use a smaller value, e.g. ELEC_EIGENVALUE_TOL = 0.221894E-09eV +-------------------------------------------------+ | | | D D D D F F F F F P P P P T T T T T | | D D F P P T | | D D F F F F P P P P T | | D D F P T | | D D D D F P T | | | +-------------------------------------------------+ | | | Welcome to Castep Linear Response (DFPT) | | | | Copyright (c) 2006 - 2016 | | | | Please cite the following publications in all | | work arising from your use of CASTEP LR. | | | | K. Refson, S. J. Clark and P. R. Tulip | | Variational density functional perturbation | | theory for dielectrics and lattice dynamics | | Phys. Rev. B 73(15), 155114 (2006) | +-------------------------------------------------+ Reading continuation data from model file opt_PhonDisp.check Pseudo atomic calculation performed for O 2s2 2p4 Converged in 24 iterations to a total energy of -423.8782 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 33 iterations to a total energy of -1566.7750 eV Pseudo atomic calculation performed for Sr 4s2 4p6 5s2 Converged in 23 iterations to a total energy of -836.2221 eV Initialising basis set for model. Reinitialising basis set for current geometry. Continuing from previous run with ground state wavefunction. Continuing from previous run with ground state density. Info: BACKUP_INTERVAL modified from 0 to 900 Info: BS_MAX_ITER modified from 60 to 250 Info: BS_EIGENVALUE_TOL modified from 0.1000000000000000E-05 eV to 0.1000000000000000E-08 eV Info: BS_WRITE_EIGENVALUES modified from T to F Info: PHONON_MAX_CYCLES modified from 50 to 200 Info: PHONON_FORCE_CONSTANT_CUTOFF modified from 0.000000000000000 A to 10.74142782000000 A Info: PHONON_FINE_METHOD modified from NONE to interpolate Info: PHONON_SUM_RULE modified from F to T Warning - deprecated keyword PHONON_SUM_RULE modified in input file - preferred usage is PHONON_SUM_RULE_METHOD Info: EFIELD_MAX_CYCLES modified from 50 to 200 Warning in parameters_validate: current value of ELEC_EIGENVALUE_TOL = 0.122137E-06eV is too large to achieve desired level of convergence of response properties. This may cause convergence failures and/or inaccuracy of results of PHONON calculations - recommend you use a smaller value, e.g. ELEC_EIGENVALUE_TOL = 0.221894E-09eV Calculation parallelised over 22 processes. Data is distributed by G-vector(11-way) and k-point(2-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : opt_PhonDisp.check write checkpoint data to : opt_PhonDisp.check type of calculation : phonon calculation 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 write OTFG pseudopotential files : on write electrostatic potential file : on write bands file : on checkpoint writing : both castep_bin and check files output length unit : A output mass unit : amu output time unit : ps output charge unit : e output spin unit : hbar/2 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 : 10935712 data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof relativistic treatment : Koelling-Harmon DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space <beta|phi> representation : reciprocal space spin-orbit coupling : off **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 830.0000 eV size of standard grid : 2.0000 size of fine grid : 3.0000 size of fine gmax : 44.2791 1/A finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 524.0 net charge of system : 0.000 treating system as non-spin-polarized number of bands : 262 ********************* Electronic Minimization Parameters ********************** Method: Treating system as non-metallic, 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 : 0.1221E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 200 periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 830.0 eV ****************************** Phonon Parameters ****************************** phonon calculation method : linear response phonon convergence tolerance : 0.1000E-04 eV/A**2 max. number of phonon cycles : 200 max. number of phonon CG steps : 0 convergence tolerance window : 2 cycles DFPT solver method : AllBands (Gonze variational method) preconditioning scheme : TPA fine phonon calculation method : interpolation non-periodic force constant method : Weighted cumulant sum LO/TO splitting term : included acoustic phonon sum rule : correct D(q) in recip-space Born effective charges : calculated Born charge sum rule : explicitly enforced Raman intensities : not calculated phonon k-points : use reduced set phonon DOS : not calculated backups results every : 900 seconds band convergence tolerance : 0.1000E-08 eV ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 6.9567867 -1.6948668 -0.3353952 0.9031735 0.0000000 0.0000000 0.0000000 7.6470007 -0.0408888 0.2001777 0.8216536 0.0000000 0.0000000 0.0000000 13.1490900 0.0236598 0.0025550 0.4778418 Lattice parameters(A) Cell Angles a = 7.168120 alpha = 90.306360 b = 7.647110 beta = 92.681840 c = 13.149090 gamma = 103.661870 Current cell volume = 699.512554 A**3 density = 2.670846 AMU/A**3 = 4.435043 g/cm^3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 64 Total number of species in cell = 3 Max number of any one species = 40 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.880497 0.115181 0.234807 x x O 2 0.158979 0.737709 0.200360 x x O 3 0.827115 0.176299 0.024910 x x O 4 0.830500 0.819284 0.097729 x x O 5 0.169470 0.461419 0.047825 x x O 6 0.827607 0.379373 0.375009 x x O 7 0.496524 0.879290 0.332312 x x O 8 0.168738 0.113632 0.122539 x x O 9 0.497270 0.178529 0.467226 x x O 10 0.180097 0.326348 0.479297 x x O 11 0.176392 0.671919 0.405187 x x O 12 0.852642 0.764526 0.306416 x x O 13 0.833749 0.045863 0.446524 x x O 14 0.830713 0.448480 0.169094 x x O 15 0.482677 0.956212 0.096792 x x O 16 0.147404 0.403051 0.269232 x x O 17 0.175999 0.043354 0.334711 x x O 18 0.494946 0.597815 0.175389 x x O 19 0.500189 0.315912 0.036315 x x O 20 0.511373 0.547209 0.395118 x x O 21 -0.880500 -0.115180 -0.234810 x x O 22 -0.158980 -0.737710 -0.200360 x x O 23 -0.827120 -0.176300 -0.024910 x x O 24 -0.830500 -0.819280 -0.097730 x x O 25 -0.169470 -0.461420 -0.047830 x x O 26 -0.827610 -0.379370 -0.375010 x x O 27 -0.496520 -0.879290 -0.332310 x x O 28 -0.168740 -0.113630 -0.122540 x x O 29 -0.497270 -0.178530 -0.467230 x x O 30 -0.180100 -0.326350 -0.479300 x x O 31 -0.176390 -0.671920 -0.405190 x x O 32 -0.852640 -0.764530 -0.306420 x x O 33 -0.833750 -0.045860 -0.446520 x x O 34 -0.830710 -0.448480 -0.169090 x x O 35 -0.482680 -0.956210 -0.096790 x x O 36 -0.147400 -0.403050 -0.269230 x x O 37 -0.176000 -0.043350 -0.334710 x x O 38 -0.494950 -0.597820 -0.175390 x x O 39 -0.500190 -0.315910 -0.036320 x x O 40 -0.511370 -0.547210 -0.395120 x x Ti 1 0.009995 0.928145 0.199878 x x Ti 2 0.659972 0.566657 0.068099 x x Ti 3 0.963516 0.565948 0.292617 x x Ti 4 0.673332 0.421988 0.489510 x x Ti 5 0.322873 0.079559 0.000105 x x Ti 6 0.696775 0.796794 0.414500 x x Ti 7 0.353401 0.636065 0.285826 x x Ti 8 0.322590 0.933794 0.437149 x x Ti 9 0.321495 0.708276 0.081261 x x Ti 10 0.003378 0.296144 0.124903 x x Ti 11 0.021230 0.204912 0.367781 x x Ti 12 -0.010000 -0.928150 -0.199880 x x Ti 13 -0.659970 -0.566660 -0.068100 x x Ti 14 -0.963520 -0.565950 -0.292620 x x Ti 15 -0.673330 -0.421990 -0.489510 x x Ti 16 -0.322870 -0.079560 -0.000110 x x Ti 17 -0.696780 -0.796790 -0.414500 x x Ti 18 -0.353400 -0.636070 -0.285830 x x Ti 19 -0.322590 -0.933790 -0.437150 x x Ti 20 -0.321500 -0.708280 -0.081260 x x Ti 21 -0.003380 -0.296140 -0.124900 x x Ti 22 -0.021230 -0.204910 -0.367780 x x Sr 1 0.547482 0.187148 0.239081 x x Sr 2 -0.547480 -0.187150 -0.239080 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Ti 47.9000015 Sr 87.6200027 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Ti 0.3020000 Isotope 47 Sr 0.3050000 Isotope 87 Files used for pseudopotentials: O O_00PBE_OP.recpot Ti Ti_00PBE_OP.recpot Sr Sr_00.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 2 2 1 with an offset of 0.000 0.000 0.000 Number of kpoints used = 2 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.00000 ANG Number of symmetry operations = 1 There are no ionic constraints specified or generated for this cell Point group of crystal = 1: C1, 1, 1 Space group of crystal = 2: P-1, -P 1 Set iprint > 1 for details on symmetry rotations/translations 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 Efield perturbation 1: X 31.85s +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Baseline code, static data and system overhead 282.0 MB 0.0 MB | | BLAS internal memory storage 0.0 MB 0.0 MB | | Model and support data 81.9 MB 0.0 MB | | DFPT E-field response requirements 146.7 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 510.7 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Efield perturbation 2: Y 1102.03s Efield perturbation 3: Z 2147.34s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 1 (of 192): O 1 X at q=( 0.000, 0.000, 0.000): 3079.62s Parallel strategy changed for perturbation using 2 k-points Data is distributed by G-vector(11-way) and k-point(2-way) and band(1-way) +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Baseline code, static data and system overhead 282.0 MB 0.0 MB | | BLAS internal memory storage 0.0 MB 0.0 MB | | Model and support data 81.9 MB 0.0 MB | | DFPT phonon calculation requirements 191.1 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 555.0 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Perturbation 2 (of 192): O 2 X at q=( 0.000, 0.000, 0.000): 3605.59s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 3 (of 192): O 3 X at q=( 0.000, 0.000, 0.000): 4754.75s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 4 (of 192): O 4 X at q=( 0.000, 0.000, 0.000): 5722.47s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 5 (of 192): O 5 X at q=( 0.000, 0.000, 0.000): 6993.01s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 6 (of 192): O 6 X at q=( 0.000, 0.000, 0.000): 8207.95s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 7 (of 192): O 7 X at q=( 0.000, 0.000, 0.000): 9177.92s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 8 (of 192): O 8 X at q=( 0.000, 0.000, 0.000): 10184.90s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 9 (of 192): O 9 X at q=( 0.000, 0.000, 0.000): 11260.17s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 10 (of 192): O 10 X at q=( 0.000, 0.000, 0.000): 12174.33s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 11 (of 192): O 11 X at q=( 0.000, 0.000, 0.000): 13092.14s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 12 (of 192): O 12 X at q=( 0.000, 0.000, 0.000): 14232.64s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 13 (of 192): O 13 X at q=( 0.000, 0.000, 0.000): 15237.04s Writing analysis data to opt_PhonDisp.castep_bin Writing model to opt_PhonDisp.check Perturbation 14 (of 192): O 14 X at q=( 0.000, 0.000, 0.000): 16277.96s ====================================================================分割线 .castep文件到这里就结束了，感觉就是正在算着，没有任何提示，不知道什么原因自己就停了。 .phonon文件里只有晶格结构，其他什么数据都没有。 服务器中途没有断过电，内存也绝对够用。 试过换finite displacement算法，但是仍然出现相同问题。 .castep文件中有三个Warning的提示， 第一个 Warning - deprecated keyword PHONON_SUM_RULE modified in input file - preferred usage is PHONON_SUM_RULE_METHOD 我在.param文件里按要求把PHONON_SUM_RULE修改为PHONON_SUM_RULE_METHOD，结果发现CASPTEP并不能识别PHONON_SUM_RULE_METHOD这个关键词，就只能再该回去了。 第二个和第三个 Warning in parameters_validate: current value of ELEC_ENERGY_TOL = 0.500000E-06eV is too large to achieve desired level of convergence of response properties. This may cause convergence failures and/or inaccuracy of results of PHONON calculations - recommend you use a smaller value, e.g. ELEC_ENERGY_TOL ~ 0.221894E-09eV Warning in parameters_validate: current value of ELEC_EIGENVALUE_TOL = 0.101911E-06eV is too large to achieve desired level of convergence of response properties. This may cause convergence failures and/or inaccuracy of results of PHONON calculations - recommend you use a smaller value, e.g. ELEC_EIGENVALUE_TOL = 0.221894E-09eV 我试过在Singlepoint步骤里就提高ELEC_ENERGY_TOL，之后这两个Warning就没有了，但是仍然不解决上边提到的phonon计算无报错自动停止的问题。 本人CASPTEP刚入门的新手，对于这种无报错的问题完全不知道从何着手解决。希望有大侠可以指点一二 |
回复此楼» 猜你喜欢
Bioresource Technology期刊，第一次返修的时候被退回好几次了
已经有6人回复
-
2025冷门绝学什么时候出结果
已经有4人回复
-
真诚求助：手里的省社科项目结项要求主持人一篇中文核心，有什么渠道能发核心吗
已经有8人回复
-
寻求一种能扛住强氧化性腐蚀性的容器密封件
已经有5人回复
-
论文投稿，期刊推荐
已经有6人回复
-
请问哪里可以有青B申请的本子可以借鉴一下。
已经有4人回复
-
孩子确诊有中度注意力缺陷
已经有14人回复
-
请问下大家为什么这个铃木偶联几乎不反应呢
已经有5人回复
-
请问有评职称，把科研教学业绩算分排序的高校吗
已经有5人回复
-
天津工业大学郑柳春团队欢迎化学化工、高分子化学或有机合成方向的博士生和硕士生加入
已经有4人回复
liyideyonghu
新虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 52
- 帖子: 10
- 在线: 26.1小时
- 虫号: 2731625
- 注册: 2013-10-17
- 专业: 凝聚态物性 II ：电子结构
2楼2019-08-29 16:25:33
729267452lgl
至尊木虫 (正式写手)
- 应助: 43 (小学生)
- 金币: 10159.4
- 散金: 16
- 红花: 5
- 帖子: 995
- 在线: 516.6小时
- 虫号: 960374
- 注册: 2010-03-03
- 专业: 金属功能材料
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★
liyideyonghu: 金币+10, 我也考虑过计算机的问题。但是程序是在服务器上跑的，不存在断网的问题。至于断电或者重启，我都检查过了，可以排除。VASP在这个服务器上运行的时候就不会遇到这种问题，所以我觉得不一定使计算机的问题。你的解决方案和楼上重复了，不过还是把金币给你吧。 2019-09-02 16:47:08
liyideyonghu: 金币+10, 我也考虑过计算机的问题。但是程序是在服务器上跑的，不存在断网的问题。至于断电或者重启，我都检查过了，可以排除。VASP在这个服务器上运行的时候就不会遇到这种问题，所以我觉得不一定使计算机的问题。你的解决方案和楼上重复了，不过还是把金币给你吧。 2019-09-02 16:47:08
| 这种计算突然停止的原因，应该是你的计算机出了什么问题导致的，比如，断电、重启或者网线断了等，所以不是程序出错。一般只要check文件在的话，都可以重新接续计算，只要在*param文件中加上continuation : Default 命令，重新提交任务就可以了。 |
3楼2019-09-02 15:57:44