服务器超时位置模拟失败,MS服务器跑DMol3任务失败，求能人分析原因！ - 计算模拟 - 小木虫 - 学术 科研 互动社区...
设想：想建立Mo-5W-Zn体系模型，Mo-5W合金在上，Zn在下，温度800K(超过Zn熔点，此时锌是液锌)，理想状况是Mo、W原子与Zn原子互扩散，模拟时间 长短不一，扩散程度不一。
建模：MS导入Mo单胞，建立1*2*5超胞(20个Mo原子)，替换(0.5 0.25 0.5)位置处的Mo为W原子，此时Mo、W原子比例19:1，也就是Mo-5W？！
将此时生成的结构作为基础建立4*1*1，再进一步1*2*1，得到目标结构1(见图1)，结构包含152个Mo，8个W原子。
下半部直接导入Zn的单胞，再建立5*5*3的超胞(是斜的菱形切面，见图2)。
建layer，生成最终模型(图3)。
弛豫：Dynamic 800K NVE 步长2fs 共20000步 (见图4、5、6、7、8)
传到服务器上，几天后，返回任务失败，内容如下：
==============================================================================================
任-----务-------反----------馈
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Materials Studio DMol^3 version 5.5
compiled on Sep 22 2010 01:59:49
===============================================================
===============================================================
Density Functional Theory Electronic Structure Program
Copyright (c) 2010, Accelrys Inc. All rights reserved.
Cite work using this program as:
B. Delley, J. Chem. Phys. 92, 508 (1990).
B. Delley, J. Chem. Phys. 113, 7756 (2000).
DMol^3 is available as part of Materials Studio.
===============================================================
DATE: Mar 14 21:05:35 2014
This run uses 8 processors
Message: License checkout of MS_dmol successful
Message: License checkout of MS_dsolid successful
Basis set is read from file:
/share/apps/msi/Accelrys/MaterialsStudio55/share/Resources/Quantum/DMol3/BASFILE_v3.5
parallel run with 8 processors
no INCOOR file: try ZMAT
no ZMAT file: try CAR
Geometry is read from file: Layer.car
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$cell vectors
24.48329167541695 0.00000000000000 0.00000000000000
-6.33674217239791 23.64904374185338 0.00000000000000
0.00000000000000 0.00000000000000 58.85778783427534
$coordinates
Mo 0.00000000000000 0.00000000000000 28.79679002609082
Mo 2.26832744211592 2.95614187662217 2.64561652963760
Mo -1.58419165619896 5.91228375135462 28.79679002609082
Mo 0.68413578591695 8.86842562797680 2.64561652963760
Mo 0.00000000000000 0.00000000000000 5.55130247305805
Mo 2.26832744211592 2.95614187662217 8.45698841836822
Mo -1.58419165619896 5.91228375135462 5.55130247305805
Mo 0.68413578591695 8.86842562797680 8.45698841836822
Mo 0.00000000000000 0.00000000000000 11.36267436178867
Mo -1.58419165619896 5.91228375135462 11.36267436178867
Mo 0.68413578591695 8.86842562797680 14.26836030709885
Mo 0.00000000000000 0.00000000000000 17.17404625051930
Mo 2.26832744211592 2.95614187662217 20.07973219393975
Mo -1.58419165619896 5.91228375135462 17.17404625051930
Mo 0.68413578591695 8.86842562797680 20.07973219393975
Mo 0.00000000000000 0.00000000000000 22.98541813924992
Mo 2.26832744211592 2.95614187662217 25.89110408267037
Mo -1.58419165619896 5.91228375135462 22.98541813924992
Mo 0.68413578591695 8.86842562797680 25.89110408267037
W 2.26832744211592 2.95614187662217 14.26836030709885
Mo 6.12084654043080 0.00000000000000 28.79679002609082
Mo 8.38917398254672 2.95614187662217 2.64561652963760
Mo 4.53665488423184 5.91228375135462 28.79679002609082
Mo 6.80498232634775 8.86842562797680 2.64561652963760
Mo 6.12084654043080 0.00000000000000 5.55130247305805
Mo 8.38917398254672 2.95614187662217 8.45698841836822
Mo 4.53665488423184 5.91228375135462 5.55130247305805
Mo 6.80498232634775 8.86842562797680 8.45698841836822
Mo 6.12084654043080 0.00000000000000 11.36267436178867
Mo 4.53665488423184 5.91228375135462 11.36267436178867
Mo 6.80498232634775 8.86842562797680 14.26836030709885
Mo 6.12084654043080 0.00000000000000 17.17404625051930
Mo 8.38917398254672 2.95614187662217 20.07973219393975
Mo 4.53665488423184 5.91228375135462 17.17404625051930
Mo 6.80498232634775 8.86842562797680 20.07973219393975
Mo 6.12084654043080 0.00000000000000 22.98541813924992
Mo 8.38917398254672 2.95614187662217 25.89110408267037
Mo 4.53665488423184 5.91228375135462 22.98541813924992
Mo 6.80498232634775 8.86842562797680 25.89110408267037
W 8.38917398254672 2.95614187662217 14.26836030709885
Mo 12.24169308086160 0.00000000000000 28.79679002609082
Mo 14.51002052297752 2.95614187662217 2.64561652963760
Mo 10.65750142466264 5.91228375135462 28.79679002609082
Mo 12.92582886677855 8.86842562797680 2.64561652963760
Mo 12.24169308086160 0.00000000000000 5.55130247305805
Mo 14.51002052297752 2.95614187662217 8.45698841836822
Mo 10.65750142466264 5.91228375135462 5.55130247305805
Mo 12.92582886677855 8.86842562797680 8.45698841836822
Mo 12.24169308086160 0.00000000000000 11.36267436178867
Mo 10.65750142466264 5.91228375135462 11.36267436178867
Mo 12.92582886677855 8.86842562797680 14.26836030709885
Mo 12.24169308086160 0.00000000000000 17.17404625051930
Mo 14.51002052297752 2.95614187662217 20.07973219393975
Mo 10.65750142466264 5.91228375135462 17.17404625051930
Mo 12.92582886677855 8.86842562797680 20.07973219393975
Mo 12.24169308086160 0.00000000000000 22.98541813924992
Mo 14.51002052297752 2.95614187662217 25.89110408267037
Mo 10.65750142466264 5.91228375135462 22.98541813924992
Mo 12.92582886677855 8.86842562797680 25.89110408267037
W 14.51002052297752 2.95614187662217 14.26836030709885
Mo 18.36253962129240 0.00000000000000 28.79679002609082
Mo 20.63086706340832 2.95614187662217 2.64561652963760
Mo 16.77834796509343 5.91228375135462 28.79679002609082
Mo 19.04667540720935 8.86842562797680 2.64561652963760
Mo 18.36253962129240 0.00000000000000 5.55130247305805
Mo 20.63086706340832 2.95614187662217 8.45698841836822
Mo 16.77834796509343 5.91228375135462 5.55130247305805
Mo 19.04667540720935 8.86842562797680 8.45698841836822
Mo 18.36253962129240 0.00000000000000 11.36267436178867
Mo 16.77834796509343 5.91228375135462 11.36267436178867
Mo 19.04667540720935 8.86842562797680 14.26836030709885
Mo 18.36253962129240 0.00000000000000 17.17404625051930
Mo 20.63086706340832 2.95614187662217 20.07973219393975
Mo 16.77834796509343 5.91228375135462 17.17404625051930
Mo 19.04667540720935 8.86842562797680 20.07973219393975
Mo 18.36253962129240 0.00000000000000 22.98541813924992
Mo 20.63086706340832 2.95614187662217 25.89110408267037
Mo 16.77834796509343 5.91228375135462 22.98541813924992
Mo 19.04667540720935 8.86842562797680 25.89110408267037
W 20.63086706340832 2.95614187662217 14.26836030709885
Mo -3.16838331428765 11.82456750459897 28.79679002609082
Mo -0.90005587217173 14.78070938122115 2.64561652963760
Mo -4.75257497048662 17.73685125595360 28.79679002609082
Mo -2.48424752837070 20.69299313257577 2.64561652963760
Mo -3.16838331428765 11.82456750459897 5.55130247305805
Mo -0.90005587217173 14.78070938122115 8.45698841836822
Mo -4.75257497048662 17.73685125595360 5.55130247305805
Mo -2.48424752837070 20.69299313257577 8.45698841836822
Mo -3.16838331428765 11.82456750459897 11.36267436178867
Mo -4.75257497048662 17.73685125595360 11.36267436178867
Mo -2.48424752837070 20.69299313257577 14.26836030709885
Mo -3.16838331428765 11.82456750459897 17.17404625051930
Mo -0.90005587217173 14.78070938122115 20.07973219393975
Mo -4.75257497048662 17.73685125595360 17.17404625051930
Mo -2.48424752837070 20.69299313257577 20.07973219393975
Mo -3.16838331428765 11.82456750459897 22.98541813924992
Mo -0.90005587217173 14.78070938122115 25.89110408267037
Mo -4.75257497048662 17.73685125595360 22.98541813924992
Mo -2.48424752837070 20.69299313257577 25.89110408267037
W -0.90005587217173 14.78070938122115 14.26836030709885
Mo 2.95246322614315 11.82456750459897 28.79679002609082
Mo 5.22079066825907 14.78070938122115 2.64561652963760
Mo 1.36827156994418 17.73685125595360 28.79679002609082
Mo 3.63659901206010 20.69299313257577 2.64561652963760
Mo 2.95246322614315 11.82456750459897 5.55130247305805
Mo 5.22079066825907 14.78070938122115 8.45698841836822
Mo 1.36827156994418 17.73685125595360 5.55130247305805
Mo 3.63659901206010 20.69299313257577 8.45698841836822
Mo 2.95246322614315 11.82456750459897 11.36267436178867
Mo 1.36827156994418 17.73685125595360 11.36267436178867
Mo 3.63659901206010 20.69299313257577 14.26836030709885
Mo 2.95246322614315 11.82456750459897 17.17404625051930
Mo 5.22079066825907 14.78070938122115 20.07973219393975
Mo 1.36827156994418 17.73685125595360 17.17404625051930
Mo 3.63659901206010 20.69299313257577 20.07973219393975
Mo 2.95246322614315 11.82456750459897 22.98541813924992
Mo 5.22079066825907 14.78070938122115 25.89110408267037
Mo 1.36827156994418 17.73685125595360 22.98541813924992
Mo 3.63659901206010 20.69299313257577 25.89110408267037
W 5.22079066825907 14.78070938122115 14.26836030709885
Mo 9.07330976657395 11.82456750459897 28.79679002609082
Mo 11.34163720868986 14.78070938122115 2.64561652963760
Mo 7.48911811037498 17.73685125595360 28.79679002609082
Mo 9.75744555249090 20.69299313257577 2.64561652963760
Mo 9.07330976657395 11.82456750459897 5.55130247305805
Mo 11.34163720868986 14.78070938122115 8.45698841836822
Mo 7.48911811037498 17.73685125595360 5.55130247305805
Mo 9.75744555249090 20.69299313257577 8.45698841836822
Mo 9.07330976657395 11.82456750459897 11.36267436178867
Mo 7.48911811037498 17.73685125595360 11.36267436178867
Mo 9.75744555249090 20.69299313257577 14.26836030709885
Mo 9.07330976657395 11.82456750459897 17.17404625051930
Mo 11.34163720868986 14.78070938122115 20.07973219393975
Mo 7.48911811037498 17.73685125595360 17.17404625051930
Mo 9.75744555249090 20.69299313257577 20.07973219393975
Mo 9.07330976657395 11.82456750459897 22.98541813924992
Mo 11.34163720868986 14.78070938122115 25.89110408267037
Mo 7.48911811037498 17.73685125595360 22.98541813924992
Mo 9.75744555249090 20.69299313257577 25.89110408267037
W 11.34163720868986 14.78070938122115 14.26836030709885
Mo 15.19415630700475 11.82456750459897 28.79679002609082
Mo 17.46248374912066 14.78070938122115 2.64561652963760
Mo 13.60996465080578 17.73685125595360 28.79679002609082
Mo 15.87829209292170 20.69299313257577 2.64561652963760
Mo 15.19415630700475 11.82456750459897 5.55130247305805
Mo 17.46248374912066 14.78070938122115 8.45698841836822
Mo 13.60996465080578 17.73685125595360 5.55130247305805
Mo 15.87829209292170 20.69299313257577 8.45698841836822
Mo 15.19415630700475 11.82456750459897 11.36267436178867
Mo 13.60996465080578 17.73685125595360 11.36267436178867
Mo 15.87829209292170 20.69299313257577 14.26836030709885
Mo 15.19415630700475 11.82456750459897 17.17404625051930
Mo 17.46248374912066 14.78070938122115 20.07973219393975
Mo 13.60996465080578 17.73685125595360 17.17404625051930
Mo 15.87829209292170 20.69299313257577 20.07973219393975
Mo 15.19415630700475 11.82456750459897 22.98541813924992
Mo 17.46248374912066 14.78070938122115 25.89110408267037
Mo 13.60996465080578 17.73685125595360 22.98541813924992
Mo 15.87829209292170 20.69299313257577 25.89110408267037
W 17.46248374912066 14.78070938122115 14.26836030709885
Zn 0.78732352697151 3.15321800135237 34.06912584301335
Zn 2.84200037965807 1.57660899973132 38.50150280318912
Zn 5.68400075931615 3.15321800135237 34.06912584301335
Zn 7.73867761200271 1.57660899973132 38.50150280318912
Zn 10.58067799166079 3.15321800135237 34.06912584301335
Zn 12.63535484434735 1.57660899973132 38.50150280318912
Zn 15.47735522400543 3.15321800135237 34.06912584301335
Zn 17.53203207669199 1.57660899973132 38.50150280318912
Zn 20.37403245635006 3.15321800135237 34.06912584301335
Zn 22.42870930903663 1.57660899973132 38.50150280318912
Zn -0.48002979874356 7.88304500243607 34.06912584301335
Zn 1.57464705394301 6.30643600270475 38.50150280318912
Zn 4.41664743360108 7.88304500243607 34.06912584301335
Zn 6.47132428628765 6.30643600270475 38.50150280318912
Zn 9.31332466594572 7.88304500243607 34.06912584301335
Zn 11.36800151863229 6.30643600270475 38.50150280318912
Zn 14.21000189829036 7.88304500243607 34.06912584301335
Zn 16.26467875097693 6.30643600270475 38.50150280318912
Zn 19.10667913063500 7.88304500243607 34.06912584301335
Zn 21.16135598332157 6.30643600270475 38.50150280318912
Zn -1.74738312445862 12.61287200540950 34.06912584301335
Zn 0.30729372822795 11.03626300378845 38.50150280318912
Zn 3.14929410788602 12.61287200540950 34.06912584301335
Zn 5.20397096057259 11.03626300378845 38.50150280318912
Zn 8.04597134023066 12.61287200540950 34.06912584301335
Zn 10.10064819291723 11.03626300378845 38.50150280318912
Zn 12.94264857257530 12.61287200540950 34.06912584301335
Zn 14.99732542526187 11.03626300378845 38.50150280318912
Zn 17.83932580491994 12.61287200540950 34.06912584301335
Zn 19.89400265760651 11.03626300378845 38.50150280318912
Zn -3.01473644828395 17.34269900649319 34.06912584301335
Zn -0.96005959748711 15.76609000487214 38.50150280318912
Zn 1.88194078406069 17.34269900649319 34.06912584301335
Zn 3.93661763485753 15.76609000487214 38.50150280318912
Zn 6.77861801640533 17.34269900649319 34.06912584301335
Zn 8.83329486720217 15.76609000487214 38.50150280318912
Zn 11.67529524874997 17.34269900649319 34.06912584301335
Zn 13.72997209954681 15.76609000487214 38.50150280318912
Zn 16.57197248109461 17.34269900649319 34.06912584301335
Zn 18.62664933189145 15.76609000487214 38.50150280318912
Zn -4.28208977399901 22.07252600757689 34.06912584301335
Zn -2.22741292131245 20.49591700784557 38.50150280318912
Zn 0.61458745834563 22.07252600757689 34.06912584301335
Zn 2.66926431103219 20.49591700784557 38.50150280318912
Zn 5.51126469069027 22.07252600757689 34.06912584301335
Zn 7.56594154337683 20.49591700784557 38.50150280318912
Zn 10.40794192303491 22.07252600757689 34.06912584301335
Zn 12.46261877572147 20.49591700784557 38.50150280318912
Zn 15.30461915537954 22.07252600757689 34.06912584301335
Zn 17.35929600806611 20.49591700784557 38.50150280318912
Zn 0.78732352697151 3.15321800135237 42.93387976336489
Zn 2.84200037965807 1.57660899973132 47.36625672543040
Zn 5.68400075931615 3.15321800135237 42.93387976336489
Zn 7.73867761200271 1.57660899973132 47.36625672543040
Zn 10.58067799166079 3.15321800135237 42.93387976336489
Zn 12.63535484434735 1.57660899973132 47.36625672543040
Zn 15.47735522400543 3.15321800135237 42.93387976336489
Zn 17.53203207669199 1.57660899973132 47.36625672543040
Zn 20.37403245635006 3.15321800135237 42.93387976336489
Zn 22.42870930903663 1.57660899973132 47.36625672543040
Zn -0.48002979874356 7.88304500243607 42.93387976336489
Zn 1.57464705394301 6.30643600270475 47.36625672543040
Zn 4.41664743360108 7.88304500243607 42.93387976336489
Zn 6.47132428628765 6.30643600270475 47.36625672543040
Zn 9.31332466594572 7.88304500243607 42.93387976336489
Zn 11.36800151863229 6.30643600270475 47.36625672543040
Zn 14.21000189829036 7.88304500243607 42.93387976336489
Zn 16.26467875097693 6.30643600270475 47.36625672543040
Zn 19.10667913063500 7.88304500243607 42.93387976336489
Zn 21.16135598332157 6.30643600270475 47.36625672543040
Zn -1.74738312445862 12.61287200540950 42.93387976336489
Zn 0.30729372822795 11.03626300378845 47.36625672543040
Zn 3.14929410788602 12.61287200540950 42.93387976336489
Zn 5.20397096057259 11.03626300378845 47.36625672543040
Zn 8.04597134023066 12.61287200540950 42.93387976336489
Zn 10.10064819291723 11.03626300378845 47.36625672543040
Zn 12.94264857257530 12.61287200540950 42.93387976336489
Zn 14.99732542526187 11.03626300378845 47.36625672543040
Zn 17.83932580491994 12.61287200540950 42.93387976336489
Zn 19.89400265760651 11.03626300378845 47.36625672543040
Zn -3.01473644828395 17.34269900649319 42.93387976336489
Zn -0.96005959748711 15.76609000487214 47.36625672543040
Zn 1.88194078406069 17.34269900649319 42.93387976336489
Zn 3.93661763485753 15.76609000487214 47.36625672543040
Zn 6.77861801640533 17.34269900649319 42.93387976336489
Zn 8.83329486720217 15.76609000487214 47.36625672543040
Zn 11.67529524874997 17.34269900649319 42.93387976336489
Zn 13.72997209954681 15.76609000487214 47.36625672543040
Zn 16.57197248109461 17.34269900649319 42.93387976336489
Zn 18.62664933189145 15.76609000487214 47.36625672543040
Zn -4.28208977399901 22.07252600757689 42.93387976336489
Zn -2.22741292131245 20.49591700784557 47.36625672543040
Zn 0.61458745834563 22.07252600757689 42.93387976336489
Zn 2.66926431103219 20.49591700784557 47.36625672543040
Zn 5.51126469069027 22.07252600757689 42.93387976336489
Zn 7.56594154337683 20.49591700784557 47.36625672543040
Zn 10.40794192303491 22.07252600757689 42.93387976336489
Zn 12.46261877572147 20.49591700784557 47.36625672543040
Zn 15.30461915537954 22.07252600757689 42.93387976336489
Zn 17.35929600806611 20.49591700784557 47.36625672543040
Zn 0.78732352697151 3.15321800135237 51.79863368560618
Zn 2.84200037965807 1.57660899973132 56.23101064578195
Zn 5.68400075931615 3.15321800135237 51.79863368560618
Zn 7.73867761200271 1.57660899973132 56.23101064578195
Zn 10.58067799166079 3.15321800135237 51.79863368560618
Zn 12.63535484434735 1.57660899973132 56.23101064578195
Zn 15.47735522400543 3.15321800135237 51.79863368560618
Zn 17.53203207669199 1.57660899973132 56.23101064578195
Zn 20.37403245635006 3.15321800135237 51.79863368560618
Zn 22.42870930903663 1.57660899973132 56.23101064578195
Zn -0.48002979874356 7.88304500243607 51.79863368560618
Zn 1.57464705394301 6.30643600270475 56.23101064578195
Zn 4.41664743360108 7.88304500243607 51.79863368560618
Zn 6.47132428628765 6.30643600270475 56.23101064578195
Zn 9.31332466594572 7.88304500243607 51.79863368560618
Zn 11.36800151863229 6.30643600270475 56.23101064578195
Zn 14.21000189829036 7.88304500243607 51.79863368560618
Zn 16.26467875097693 6.30643600270475 56.23101064578195
Zn 19.10667913063500 7.88304500243607 51.79863368560618
Zn 21.16135598332157 6.30643600270475 56.23101064578195
Zn -1.74738312445862 12.61287200540950 51.79863368560618
Zn 0.30729372822795 11.03626300378845 56.23101064578195
Zn 3.14929410788602 12.61287200540950 51.79863368560618
Zn 5.20397096057259 11.03626300378845 56.23101064578195
Zn 8.04597134023066 12.61287200540950 51.79863368560618
Zn 10.10064819291723 11.03626300378845 56.23101064578195
Zn 12.94264857257530 12.61287200540950 51.79863368560618
Zn 14.99732542526187 11.03626300378845 56.23101064578195
Zn 17.83932580491994 12.61287200540950 51.79863368560618
Zn 19.89400265760651 11.03626300378845 56.23101064578195
Zn -3.01473644828395 17.34269900649319 51.79863368560618
Zn -0.96005959748711 15.76609000487214 56.23101064578195
Zn 1.88194078406069 17.34269900649319 51.79863368560618
Zn 3.93661763485753 15.76609000487214 56.23101064578195
Zn 6.77861801640533 17.34269900649319 51.79863368560618
Zn 8.83329486720217 15.76609000487214 56.23101064578195
Zn 11.67529524874997 17.34269900649319 51.79863368560618
Zn 13.72997209954681 15.76609000487214 56.23101064578195
Zn 16.57197248109461 17.34269900649319 51.79863368560618
Zn 18.62664933189145 15.76609000487214 56.23101064578195
Zn -4.28208977399901 22.07252600757689 51.79863368560618
Zn -2.22741292131245 20.49591700784557 56.23101064578195
Zn 0.61458745834563 22.07252600757689 51.79863368560618
Zn 2.66926431103219 20.49591700784557 56.23101064578195
Zn 5.51126469069027 22.07252600757689 51.79863368560618
Zn 7.56594154337683 20.49591700784557 56.23101064578195
Zn 10.40794192303491 22.07252600757689 51.79863368560618
Zn 12.46261877572147 20.49591700784557 56.23101064578195
Zn 15.30461915537954 22.07252600757689 51.79863368560618
Zn 17.35929600806611 20.49591700784557 56.23101064578195
$end
______________________________________________________________________>8
N_atoms = 310 N_atom_types = 3
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
#Warning: no global confinement specs in BASFILE
<--
# Task parameters <--
Calculate molecular_dynamics <--
Write_HIS_File on <--
Write_ARC_File on <--
MD_Velocity random <--
MD_Time_Step 2.0000 <--
MD_Simann_panel <--
20000 md_nve 800.0000 <--
<--
# Cartesian constraints <--
MD_Fixed_Coordinate <--
2 xyz <--
4 xyz <--
5 xyz <--
7 xyz <--
22 xyz <--
24 xyz <--
25 xyz <--
27 xyz <--
42 xyz <--
44 xyz <--
45 xyz <--
47 xyz <--
62 xyz <--
64 xyz <--
65 xyz <--
67 xyz <--
82 xyz <--
84 xyz <--
85 xyz <--
87 xyz <--
102 xyz <--
104 xyz <--
105 xyz <--
107 xyz <--
122 xyz <--
124 xyz <--
125 xyz <--
127 xyz <--
142 xyz <--
144 xyz <--
145 xyz <--
147 xyz <--
261 xyz <--
262 xyz <--
263 xyz <--
264 xyz <--
265 xyz <--
266 xyz <--
267 xyz <--
268 xyz <--
269 xyz <--
270 xyz <--
271 xyz <--
272 xyz <--
273 xyz <--
274 xyz <--
275 xyz <--
276 xyz <--
277 xyz <--
278 xyz <--
279 xyz <--
280 xyz <--
281 xyz <--
282 xyz <--
283 xyz <--
284 xyz <--
285 xyz <--
286 xyz <--
287 xyz <--
288 xyz <--
289 xyz <--
290 xyz <--
291 xyz <--
292 xyz <--
293 xyz <--
294 xyz <--
295 xyz <--
296 xyz <--
297 xyz <--
298 xyz <--
299 xyz <--
300 xyz <--
301 xyz <--
302 xyz <--
303 xyz <--
304 xyz <--
305 xyz <--
306 xyz <--
307 xyz <--
308 xyz <--
309 xyz <--
310 xyz <--
<--
# Electronic parameters <--
Spin_polarization restricted <--
Charge 0 <--
Basis dnd <--
Pseudopotential none <--
Functional gga(p91) <--
Aux_density octupole <--
Integration_grid medium <--
Occupation fermi <--
Cutoff_Global 4.5000 angstrom <--
Scf_density_convergence 1.0000e-005 <--
Scf_charge_mixing 0.2000 <--
Scf_iterations 500 <--
Scf_diis 6 pulay <--
Kpoints off <--
<--
# Print options <--
Print eigval_last_it <--
<--
# Calculated properties <--
______________________________________________________________________>8
Publications of specific relevance to this calculation:
Density functional:
P91 exchange: Perdew, Physica B 172, 1 (1991)
Massive thermostatting in isothermal density functional molecular dynamics simulations;
Windiks Delley: J. Chem. Phys. 119, 2481 (2003)
Fast Calculation of Electrostatics in Crystals and Large Molecules;
Delley: J. Phys. Chem. 100, 6107 (1996)
Calculation is Spin_restricted
Lattice:
translation vector [a0] 1 24.483291675 0.000000000 0.000000000
translation vector [a0] 2 -6.336742172 23.649043742 0.000000000
translation vector [a0] 3 0.000000000 0.000000000 58.857787834
Cell volume 34079.038 a0^3
Warning: at least C1 SYM file should be there for optgeom
Zinc nbas= 1, z= 30, nrfn= 10, rcut= 8.50, e_ref= -0.004088 Ha
rcore= 0.00 zval= 30.00 30.00
n=1 L=0 occ= 2.00 e= -345.692050Ha -9406.7633eV
n=2 L=0 occ= 2.00 e= -41.606107Ha -1132.1602eV
n=2 L=1 occ= 6.00 e= -36.676665Ha -998.0233eV
n=3 L=0 occ= 2.00 e= -4.584999Ha -124.7642eV
n=3 L=1 occ= 6.00 e= -3.019497Ha -82.1647eV
n=3 L=2 occ=10.00 e= -0.381935Ha -10.3930eV
n=4 L=0 occ= 2.00 e= -0.207722Ha -5.6524eV
n=3 L=2 occ= 0.00 e= -1.146332Ha -31.1933eV
n=4 L=0 occ= 0.00 e= -0.834396Ha -22.7051eV
n=4 L=1 occ= 0.00 e= -0.575775Ha -15.6676eV
Molybdenum nbas= 2, z= 42, nrfn= 13, rcut= 8.50, e_ref= -0.180965 Ha
rcore= 0.00 zval= 42.00 42.00
n=1 L=0 occ= 2.00 e= -710.264223Ha -19327.2811eV
n=2 L=0 occ= 2.00 e= -98.600006Ha -2683.0438eV
n=2 L=1 occ= 6.00 e= -90.825830Ha -2471.4976eV
n=3 L=0 occ= 2.00 e= -16.694926Ha -454.2922eV
n=3 L=1 occ= 6.00 e= -13.706037Ha -372.9604eV
n=3 L=2 occ=10.00 e= -8.226569Ha -223.8564eV
n=4 L=0 occ= 2.00 e= -2.210741Ha -60.1573eV
n=4 L=1 occ= 6.00 e= -1.363990Ha -37.1161eV
n=4 L=2 occ= 5.00 e= -0.126471Ha -3.4414eV
n=5 L=0 occ= 1.00 e= -0.115923Ha -3.1544eV
n=4 L=2 occ= 0.00 e= -0.777948Ha -21.1690eV
n=5 L=0 occ= 0.00 e= -0.631413Ha -17.1816eV
n=5 L=1 occ= 0.00 e= -0.458225Ha -12.4689eV
Tungsten nbas= 3, z= 74, nrfn= 17, rcut= 8.50, e_ref= -0.101758 Ha
rcore= 0.00 zval= 74.00 74.00
n=1 L=0 occ= 2.00 e= -2342.960953Ha -63755.2385eV
n=2 L=0 occ= 2.00 e= -385.092868Ha -10478.9146eV
n=2 L=1 occ= 6.00 e= -369.139160Ha -10044.7919eV
n=3 L=0 occ= 2.00 e= -87.907068Ha -2392.0741eV
n=3 L=1 occ= 6.00 e= -80.509617Ha -2190.7791eV
n=3 L=2 occ=10.00 e= -66.711368Ha -1815.3095eV
n=4 L=0 occ= 2.00 e= -17.586200Ha -478.5451eV
n=4 L=1 occ= 6.00 e= -14.495189Ha -394.4343eV
n=4 L=2 occ=10.00 e= -8.861914Ha -241.1451eV
n=4 L=3 occ=14.00 e= -1.518328Ha -41.3158eV
n=5 L=0 occ= 2.00 e= -2.368096Ha -64.4392eV
n=5 L=1 occ= 6.00 e= -1.476001Ha -40.1640eV
n=5 L=2 occ= 4.00 e= -0.193502Ha -5.2655eV
n=6 L=0 occ= 2.00 e= -0.153797Ha -4.1850eV
n=5 L=2 occ= 0.00 e= -0.756007Ha -20.5720eV
n=6 L=0 occ= 0.00 e= -0.632446Ha -17.2097eV
n=6 L=1 occ= 0.00 e= -0.454652Ha -12.3717eV
Symmetry orbitals C1
n norb representation
1 9008 a
total number of valence orbitals: 9008
cell charge= 0.000000 active electron number 11476.0
(without charge= 11476.0 )
Integration in 3d (fixed mesh): ipa= 6 f3= F
npri,iomax,iomin, thres, rmaxp, sp
0 6 1 0.00010 10.00 1.00
Integration points, checksum 0 181358 1451162 11475.999928
level_track workspace has max memory requirements 2084.3 MB
matrix diagonalization has max memory requirements 2704.1 MB 116.3 110.7 2477.1
real array elements, matrices vectors etc: 2084.3 MB
integer arrays : 29.0 MB
min recommended for all-incl workspace : 2102.7 MB
Total memory allocated for arrays : 2704.2 MB
Total disk space needed for TPVEC 0.62 GB
insufficient memory for this job 2704.1 2048.0 -131 0
Message: DMol3 job failed
Error: DMol3 exiting
increase Max_memory if possible to 2704.2 MB
increase Max_memory if possible to 2704.2 MB
increase Max_memory if possible to 2704.2 MB
increase Max_memory if possible to 2704.2 MB
increase Max_memory if possible to 2704.2 MB
increase Max_memory if possible to 2704.2 MB
increase Max_memory if possible to 2704.2 MB
increase Max_memory if possible to 2704.2 MB
HP-MPI licensed for Accelrys.
Host 0 -- ip 10.1.255.236 -- ranks 0 - 7
host | 0
======|======
0 : SHM
Prot - All Intra-node communication is: SHM
Checked out license feature: MS_dmol_MP <v2010.090> [for msi] (1 copy)
Checked out license feature: MS_dsolid_MP <v2010.090> [for msi] (1 copy)
Message: License checkin of MS_dmol successful
Message: License checkin of MS_dsolid successful
MPI Application rank 0 exited before MPI_Finalize() with status 200
DMol3.pl message: DMol3 job finished in 0 hr 0 min 7 sec.
=========================================================================================
反------馈-------内------容--------over
============================================================================================
问题：之前我大概跟管理服务器的老师描述了一下我的模型的建立，她说我建的模型太草率太粗糙，得根据文献来或者实验来建，说要考虑接触面是哪个晶面?!(不知如何解决，因为我看到的文献没注意说哪个晶面啊)，想让各位帮我看一下，失败原因真是模型建立不合适么？不合适的话，各位有没有什么好的建议可以给小虫参考一下？不胜感激！不胜感激！！！
@月只蓝 @老虎大王 @pigrass
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