| ²é¿´: 2011 | »Ø¸´: 16 | |||
[½»Á÷]
¡¾ÇóÖú¡¿¹ØÓÚms5.5µÄÎÊÌâ
|
|||
|
ÎÒµÄms ÔËÐÐCASTEP ʱºòrunning Ò»¶Îºó»á³öÏÖʧ°ÜÐÅÏ¢£¬¶øDMol ¿ÉÒÔÕý³£ÔËÐÐÄØ£¿ ¸ßÊÖ°ï°ïæ |
» ²ÂÄãϲ»¶
290µ÷¼ÁÉúÎï0860
ÒѾÓÐ32È˻ظ´
271Çóµ÷¼Á
ÒѾÓÐ28È˻ظ´
105500ҩѧÇóµ÷¼Á
ÒѾÓÐ4È˻ظ´
274Çóµ÷¼Á
ÒѾÓÐ10È˻ظ´
335Çóµ÷¼Á
ÒѾÓÐ20È˻ظ´
»¯¹¤Ñ§Ë¶294·Ö£¬Çóµ¼Ê¦ÊÕÁô
ÒѾÓÐ33È˻ظ´
290Çóµ÷¼Á
ÒѾÓÐ22È˻ظ´
291 Çóµ÷¼Á
ÒѾÓÐ36È˻ظ´
ʳƷÓëÓªÑø£¨0955£©271Çóµ÷¼Á
ÒѾÓÐ16È˻ظ´
22408 312Çóµ÷¼Á
ÒѾÓÐ10È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ms5.5 ÔÚwin8 ×ÜÊdzöÎÊÌâ
ÒѾÓÐ13È˻ظ´
¹ØÓÚ·Ðʯ·Ö×Óɸ
ÒѾÓÐ9È˻ظ´
¹ØÓÚ°²×°Ms
ÒѾÓÐ16È˻ظ´
MS5.0°²×°³ö´í£¬ÏÔʾ¡°Fail to create a ParallelManager object¡±¡£ÓôÃÆ£¡
ÒѾÓÐ7È˻ظ´
Ìá½»µ½·þÎñÆ÷ÉϹ¤×÷£¬ÂíÉ϶ÏÁË£¬ÏÔʾLicenseµÄÎÊÌâ¡£ms5.0ÉϼÆËã
ÒѾÓÐ14È˻ظ´
¹ØÓÚMaterial studioµÄ°²×°ÎÊÌâ
ÒѾÓÐ3È˻ظ´
MS5.0°²×°ÎÊÌâ
ÒѾÓÐ5È˻ظ´
CASTEPËã¹ØÓÚ²ôÔÓ¶Ôþ»ùºÏ½ðµç×ÓÌØÐÔ¡¢Á¦Ñ§ÐÔÄÜÀíÂÛÓ°ÏìµÄ˶ʿÂÛÎÄ£¨2010µÄ£©
ÒѾÓÐ286È˻ظ´
¹ØÓڵõ½µÄÄÜ´ø½á¹¹Í¼·ÖÎö£¬Í¬Ò»ÖÖÎïÖÊΪʲô»á³öÏÖÁ½ÖÖͼ£¿
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖúÍê½á¡¿LinuxϵͳÏÂMS5.5µÄ²¢ÐмÆËãµ÷¶ÈÎÊÌâ
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿ms5.5µ¥»ú¶àºË²¢ÐÐÎÊÌâ
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿MS5.0 ³öÏÖÕâÑùÒ»¸öÎÊÌâ¡£¡£¡£
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿ÔËÐÐlinsenceÓÐÎÊÌâ¡£ÈçºÎ×°ÎÒµÄMS5.5 £¿£¿
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚÄâºÏµÃµ½Ì嵯ÐÔÄ£Á¿&×ÔÐý¼«»¯&LDA+UµÈÎÊÌ⣬Íû´ó¼ÒÖ¸µãÖ¸µã
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿MS5.5µÄLicenseÎÊÌâ ÈçºÎ°²×°£¿£¿£¿
ÒѾÓÐ6È˻ظ´
¡¾Ô´´¡¿£¨×ܽᣩ¹ØÓÚʹÓÃ360ÓÅ»¯µ¼ÖÂMSÎÞ·¨Ê¹ÓÃ×îÖÕ½â¾ö·½·¨
ÒѾÓÐ30È˻ظ´
¡¾ÇóÖú¡¿MS5.0ÖÐDmol3¼ÆËãÆµÂÊÎÊÌâ
ÒѾÓÐ21È˻ظ´
» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:
Сľ³æÓÖ»ØÀ´ÁË£¬¿Éϲ¿ÉºØ
+5/305
¡°º£ÑóÉúÎרҵ¿¼Ñе÷¼ÁÓÐÃû¶î
+1/184
°²»Õũҵ´óѧÀîÑǻԽÌÊÚÕÐÊÕ »¯Ñ§¡¢Å©Ò©Ñ§¡¢Ö²±£Àà2026¼¶²©Ê¿Ñо¿Éú
+3/105
̫ԿƼ¼´óѧ˶ʿ
+1/85
¡¾½ô¼±ÕÐÉú¡¿´óÁ¬¹¤Òµ´óÑ§ÌÆ¾§¾§ÕÐÊÕ2026¼¶»¯Ñ§/»¯¹¤Ààµ÷¼Á˶ʿÉú£¨×îºóÒ»Ì죩
+1/37
ÎÂÖÝ´óѧÉÛÒøÁÖ¿ÎÌâ×éÊÕµ÷¼Áר˶Ñо¿Éú
+1/34
ÖпÆÔº´óÁ¬»¯ÎïËù/Ïã¸Û³ÇÊдóѧÕÐÆ¸ÁªºÏÅàÑøÓÅÐ㲩ʿºóÈ˲Å
+2/30
·ðɽ´óѧ¶¯Îï¿Æ¼¼Ñ§Ôº2026Äê˶ʿÑо¿ÉúÕÐÉúµ÷¼Á¹«¸æ£¨µÚÈýÅú£©
+1/25
»ù½ðÆí¸£
+1/22
½ËÕʦ·¶´óѧÕÐÊÕ»¯Ñ§¼°²ÄÁÏרҵÑо¿Éú
+1/17
¸£½¨Ê¦·¶´óѧ»·×ÊѧԺ»·¾³Î¢ÉúÎï¼¼Êõ×éÕÐÊÕ2026¼¶Ë¶Ê¿£¨4ÔÂ10ÈÕ£¬ÏßÉÏÃæÉÏ£©
+1/11
¸´ÊÔµ÷¼Á-ÕÐÊÕµ÷¼ÁÉú£¨Ò»Ö¾Ô¸07¿ªÍ·×¨Òµ£©£¬º£ÑóÉúÎïרҵ4¸öÃû¶î
+1/10
¡¾²©Ê¿ÕÐÉú¡¿Î人¿Æ¼¼´óѧÕÐÊÕ²ÄÁÏ¡¢»¯¹¤¡¢»·¾³¡¢Ò±½ðÀà2026Äê¡°ÉêÇë-¿¼ºË¡±ÖƲ©Ê¿Éú
+1/9
Öйú¿ÆÑ§¼¼Êõ´óѧËÕÖݸߵÈÑо¿Ôº·ï½¨¸Ú¿ÎÌâ×é³ÏÕв©Ê¿ºó
+1/8
²ÄÁÏÓ뻯¹¤×¨Òµ»¹ÓдóÁ¿Ö¸±ê£¬»¶Ó´ó¼Òµ÷¼Á£¬µ÷¼ÁϵͳÒѾ¿ª·Å
+1/7
ÕҺù¤×÷À´ÎÒÕâ-¹ã¶«Î¨Ò»Ê¯»¯ÔºÐ£¡ª¡ª×ÊÔ´Óë»·¾³×¨Ë¶ÕÐÉú
+1/5
ÆëÆë¹þ¶û´óѧÀîÀò¿ÎÌâ×é³ÏÕÐ2026¼¶¿¼Ñе÷¼ÁÉú£¨Ñ§Ë¶ºÍר˶£©
+1/5
³¶«´óѧˮ²úѧԺ£¬Ë®²úѧ˶½ÓÊÕµ÷¼Á3-4ÈË
+1/5
³¶«´óѧˮ²úѧԺÑÃô½ÌÊÚ¿ÎÌâ×飬2026ÄêË®²úѧ˶½ÓÊÕµ÷¼Á3-4ÈË
+1/2
¶þά²ÄÁÏ·½Ïò²©Ê¿ºóÕÐÆ¸
+1/1
zzy870720z
ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)
- 1STÇ¿Ìû: 3
- Ó¦Öú: 47 (СѧÉú)
- ¹ó±ö: 9.05
- ½ð±Ò: 30914.3
- Ìû×Ó: 12592
- ÔÚÏß: 23567.6Сʱ
- ³æºÅ: 745488
¡ï
sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-01-22 09:55:50
ll921(½ð±Ò+5): 2011-03-02 08:49:08
sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-01-22 09:55:50
ll921(½ð±Ò+5): 2011-03-02 08:49:08
| Ï£ÍûÄܰɴíÎóÐÅÏ¢Ìù³öÀ´£¬´ó¼ÒÌÖÂÛÏ |
2Â¥2011-01-22 00:29:32
¡ï
sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-01-22 09:56:06
sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-01-22 09:56:06
| ÇëÎÊLZÓÃMS5.5ËãDmolʱÊÇ·ñConvergenceºÍEnergiesÎļþ¶¼ÏÔʾ³öÀ´ÁË£¿ ÎÒÔËËãµÄʱºò·¢ÏÖÖ»³öÏÖConvergence²¢ÇÒÆäΪ¿Õ°×ͼ£¬²»ÖªµÀÊÇ·ñÈËÒ²Óöµ½¹ýÕâÖÖÏÖÏó¡£ |
3Â¥2011-01-22 08:24:57
4Â¥2011-01-22 08:53:32
5Â¥2011-01-22 08:54:36
zzy870720z
ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)
- 1STÇ¿Ìû: 3
- Ó¦Öú: 47 (СѧÉú)
- ¹ó±ö: 9.05
- ½ð±Ò: 30914.3
- Ìû×Ó: 12592
- ÔÚÏß: 23567.6Сʱ
- ³æºÅ: 745488
6Â¥2011-01-22 10:30:26
¡ï
sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-01-22 13:07:31
sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-01-22 13:07:31
| Òª¿´ºó׺ΪcastepµÄÎļþÖеÄ×îºóµÄÐÅÏ¢¡£ |
7Â¥2011-01-22 10:39:06
|
Error: ion_set_Q_at_origin_recip: error opening page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation check_elec_ground_state castep OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: ÕÒ²»µ½Ö¸¶¨µÄÄ£¿é¡£ OMP: Info #3: Default messages will b ÊÇ¿´ÕâЩ¶«Î÷Â𣿠|
8Â¥2011-01-22 11:26:55
|
This version was compiled for i686-windows-msvc2008 on Sep 22 2010 License checkout of MS_castep successful Pseudo atomic calculation performed for O 2s2 2p4 Converged in 23 iterations to a total energy of -429.2136 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 32 iterations to a total energy of -1596.0329 eV Pseudo atomic calculation performed for Zn 3d10 4s2 Converged in 43 iterations to a total energy of -1707.8834 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 : Zn2TiO4.check type of calculation : single point energy stress calculation : off density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : on 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 output entropy unit : J/mol/K wavefunctions paging : none random number generator seed : randomised (112354824) 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 ***************************** plane wave basis set cut-off : 300.0000 eV size of standard grid : 1.5000 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 480.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 240.0 number of down spins : 240.0 treating system as non-spin-polarized number of bands : 289 ********************* 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. : 0.2000E-05 eV eigen-energy convergence tolerance : 0.3875E-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 : 0.3875E-07 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 : 300.0 eV charge density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 8.4608000 0.0000000 0.0000000 0.7426231 0.0000000 0.0000000 0.0000000 8.4608000 0.0000000 0.0000000 0.7426231 0.0000000 0.0000000 0.0000000 8.4608000 0.0000000 0.0000000 0.7426231 Lattice parameters(A) Cell Angles a = 8.460800 alpha = 90.000000 b = 8.460800 beta = 90.000000 c = 8.460800 gamma = 90.000000 Current cell volume = 605.667524 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 56 Total number of species in cell = 3 Max number of any one species = 32 No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Ti 47.9000015 Zn 65.3799973 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Ti 0.3020000 Isotope 47 Zn 0.1500000 Isotope 67 Files used for pseudopotentials: O O_00PBE.usp Ti Ti_00PBE.usp Zn Zn_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 2 2 2 Number of kpoints used = 4 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.250000 0.250000 0.250000 0.2500000 + + 2 0.250000 0.250000 -0.250000 0.2500000 + + 3 0.250000 -0.250000 0.250000 0.2500000 + + 4 0.250000 -0.250000 -0.250000 0.2500000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- 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 255.3 MB 138.5 MB | | Electronic energy minimisation requirements 225.9 MB 126.0 MB | | ----------------------------- | | Approx. total storage required per node 481.2 MB 264.5 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Error: ion_set_Q_at_origin_recip: error opening page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation check_elec_ground_state castep OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: ÕÒ²»µ½Ö¸¶¨µÄÄ£¿é¡£ OMP: Info #3: Default messages will b |
9Â¥2011-01-22 11:28:26
lbambool
ľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 35 (СѧÉú)
- ½ð±Ò: 3755.1
- Ìû×Ó: 2403
- ÔÚÏß: 393.4Сʱ
- ³æºÅ: 96218
¡ï
sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-01-22 14:10:56
ll921(½ð±Ò+5): 2011-03-02 08:48:18
sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-01-22 14:10:56
ll921(½ð±Ò+5): 2011-03-02 08:48:18
| ÕÒÒ»¸öϵͳ×Ô´øµÄ½á¹¹ÊÔһϿ´ÊÇÄãµÄ½á¹¹µÄÎÊÌ⻹ÊÇÈí¼þµÄÎÊÌ⣬»¹ÊÇÉèÖõÄÎÊÌ⣬һÑùÒ»ÑùµÄÅųý |
10Â¥2011-01-22 14:09:10
11Â¥2011-01-22 16:13:45
¡ï
zzy870720z(½ð±Ò+1): лл½»Á÷ 2011-01-22 16:54:52
zzy870720z(½ð±Ò+1): лл½»Á÷ 2011-01-22 16:54:52
|
¿´¿´ÐèÒªµÄØÍÊÆÎļþÓÐûÓУ¿ Áí£¬Í¬ÒâÂ¥ÉϹ۵㡣 |
12Â¥2011-01-22 16:18:41
¡ï ¡ï
zzy870720z(½ð±Ò+2): ллָ½Ì£¬²»Ì«Ã÷°×Õâ¸öÖµÔõô»ØÊ£¿ 2011-01-22 16:55:24
zzy870720z(½ð±Ò+2): ллָ½Ì£¬²»Ì«Ã÷°×Õâ¸öÖµÔõô»ØÊ£¿ 2011-01-22 16:55:24
|
ÄãÊÇwin7ϵͳ°É£¡ ÓÒ¼üµ¥»÷¼ÆËã»ú£¬Ñ¡ÔñÊôÐÔ->¸ß¼¶->»·¾³±äÁ¿£¬Ð½¨Ò»¸öϵͳ±äÁ¿KMP_WARNINGS£¬ÖµÉèΪ0 |
13Â¥2011-01-22 16:40:37
15Â¥2011-01-23 16:12:34
16Â¥2013-01-12 21:12:38
17Â¥2013-01-14 10:49:25
¼òµ¥»Ø¸´
zyxme14Â¥
2011-01-22 18:09
»Ø¸´















»Ø¸´´ËÂ¥