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2328980933

新虫 (著名写手)

应助: 2 (幼儿园)
金币: 1911
帖子: 1954
在线: 59.4小时
虫号: 2988161
注册: 2014-02-23
专业: 城市经济学

[求助] dmol优化铁簇的问题

我最近在研究铁簇与高分子吸附，但是铁簇优化比较难，参数设置经常会导致铁簇优化失败，通过与文献铁簇键长2.35埃米对比，文献是用高斯算的。我调整了参数，找到了一个最接近文献的键长2.37埃米，但是其他的参数都在2.41左右。我按照最好的那个参数优化高分子是成功的，但是把他们放在一块就不能成功，而我又不能改变参数，因为目前只找到了一个参数是铁簇的键长与文献比较接近。求助大家畅所欲言，看看有没有什么办法，有没有遇到此问题的或者算过这个的，谢谢大家

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1楼2014-05-26 08:34:05

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卡开发发

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Ab Initio Amateur

专家经验: +224
1ST强帖: 2
应助: 47 (小学生)
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性别: GG
专业: 金属材料的磨损与磨蚀
管辖: 第一性原理

Fe要注意调整自旋，这个一般是造成scf不收敛比较重要的原因。另外Fe这种带有磁性的体系Gaussian处理可能不会很理想，对于文献的结果考证后在去模仿也不迟。

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不一定挂在论坛，计算问题问题欢迎留言。

2楼2014-05-26 13:25:31

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2328980933

新虫 (著名写手)

应助: 2 (幼儿园)
金币: 1911
帖子: 1954
在线: 59.4小时
虫号: 2988161
注册: 2014-02-23
专业: 城市经济学

引用回帖:

2楼: Originally posted by 卡开发发 at 2014-05-26 13:25:31
Fe要注意调整自旋，这个一般是造成scf不收敛比较重要的原因。另外Fe这种带有磁性的体系Gaussian处理可能不会很理想，对于文献的结果考证后在去模仿也不迟。

自旋我也都试过，自动的是最小的，就是和高分子在一块的时候不能优化，很奇怪，而且根本不出收敛曲线

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3楼2014-05-26 14:10:35

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

卡开发发

专家顾问 (著名写手)

Ab Initio Amateur

专家经验: +224
1ST强帖: 2
应助: 47 (小学生)
金币: 3484.8
散金: 14
红花: 223
帖子: 2477
在线: 1253.7小时
虫号: 1369423
注册: 2011-08-16
性别: GG
专业: 金属材料的磨损与磨蚀
管辖: 第一性原理

引用回帖:

3楼: Originally posted by 2328980933 at 2014-05-26 14:10:35
自旋我也都试过，自动的是最小的，就是和高分子在一块的时候不能优化，很奇怪，而且根本不出收敛曲线...

那是因为scf 比较困难，Fe自旋推荐先设置到高自旋（+4），不设定的话我试过，有时候会计算成反铁磁性。
不如把outmol文件上传过来，以便于诊断。

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4楼2014-05-26 14:12:41

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2328980933

新虫 (著名写手)

应助: 2 (幼儿园)
金币: 1911
帖子: 1954
在线: 59.4小时
虫号: 2988161
注册: 2014-02-23
专业: 城市经济学

引用回帖:

4楼: Originally posted by 卡开发发 at 2014-05-26 14:12:41
那是因为scf 比较困难，Fe自旋推荐先设置到高自旋（+4），不设定的话我试过，有时候会计算成反铁磁性。
不如把outmol文件上传过来，以便于诊断。...

我计算的时候，重数奇数的性，偶数重数都不能优化，我算的是4个原子的，单重数的能量最小，

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5楼2014-05-26 15:38:47

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2328980933

新虫 (著名写手)

应助: 2 (幼儿园)
金币: 1911
帖子: 1954
在线: 59.4小时
虫号: 2988161
注册: 2014-02-23
专业: 城市经济学

Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel
or modify/delete "Occupation  Thermal" in the input file.
You may also need to change spin or use symmetry.
Resubmit DMol3.
Message: DMol3 job failed
Error: DMol3 exiting
Signal Caught:          15
HP-MPI licensed for Accelrys.
Host 0 -- ip 127.0.0.1 -- ranks 0 - 11

host | 0
======|======
0 : SHM

Prot -  All Intra-node communication is: SHM

Checked out license feature: MS_dmol_site <v2010.090> [for msi] (2 copies)

Message: License checkin of MS_dmol successful
MPI Application rank 2 exited before MPI_Finalize() with status 200
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007F8B22F8C1CC  Unknown             Unknown  Unknown
libmpi.so.1       00007F8B22F9935E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007FCDBD7791CC  Unknown             Unknown  Unknown
libmpi.so.1       00007FCDBD78635E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007FE75295A1CC  Unknown             Unknown  Unknown
libmpi.so.1       00007FE75296735E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007F4DC53E41CC  Unknown             Unknown  Unknown
libmpi.so.1       00007F4DC53F135E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007F002A2DE1CC  Unknown             Unknown  Unknown
libmpi.so.1       00007F002A2EB35E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007F62F42791CC  Unknown             Unknown  Unknown
libmpi.so.1       00007F62F428635E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007F7C644F21CC  Unknown             Unknown  Unknown
libmpi.so.1       00007F7C644FF35E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007F2A41F701CC  Unknown             Unknown  Unknown
libmpi.so.1       00007F2A41F7D35E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007F4EA4D8E1CC  Unknown             Unknown  Unknown
libmpi.so.1       00007F4EA4D9B35E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007F6D584841CC  Unknown             Unknown  Unknown
libmpi.so.1       00007F6D5849135E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown
OMP: Warning #2: Cannot open message catalog "libiomp5.cat":
OMP: System error #2: No such file or directory
OMP: Hint: Check NLSPATH environment variable, its value is "(null)".
OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8".
OMP: Info #3: Default messages are used.
OMP: Error #13: Assertion failure at kmp_alloc.c(2201).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: error (76): Abort trap signal
Image             PC             Routine          Line       Source
libc.so.6       00000035FD232925  Unknown             Unknown  Unknown
libc.so.6       00000035FD234105  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169AC5A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000168EE71  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001683F32  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000016BCEF7  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001691A85  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000169B36C  Unknown             Unknown  Unknown
libc.so.6       00000035FD235E22  Unknown             Unknown  Unknown
libmpi.so.1       00007FA1299701CC  Unknown             Unknown  Unknown
libmpi.so.1       00007FA12997D35E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000552DC3  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553D21  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       00000035FD21ED1D  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown

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6楼2014-05-26 15:40:00

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2328980933

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这是失败的outmol文件
上半部分是

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7楼2014-05-26 15:42:19

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2328980933

新虫 (著名写手)

应助: 2 (幼儿园)
金币: 1911
帖子: 1954
在线: 59.4小时
虫号: 2988161
注册: 2014-02-23
专业: 城市经济学

参数为# Task parameters
Calculate                   optimize
Opt_energy_convergence       2.0000e-005
Opt_gradient_convergence    4.0000e-003 A
Opt_displacement_convergence  5.0000e-003 A
Opt_iterations             999
Opt_max_displacement       0.3000 A
Initial_hessian             improved
Symmetry                   off
Max_memory                   2048

# Electronic parameters
Spin_polarization          unrestricted
Charge                      0
Basis                      dnp
Dftd                         obs
Pseudopotential             dspp
Functional                   gga(p91)
Aux_density                hexadecapole
Integration_grid             medium
Occupation                   thermal 0.0090
Cutoff_Global                4.3000 angstrom
Scf_density_convergence    1.0000e-005
Scf_charge_mixing          0.2000
Scf_spin_mixing             0.5000
Scf_iterations             999
Scf_diis                   7 pulay

# Print options
Print                      eigval_last_it

# Calculated properties

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8楼2014-05-26 15:44:02

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卡开发发

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Ab Initio Amateur

专家经验: +224
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管辖: 第一性原理

★ ★ ★ ★ ★
2328980933(ben_ladeng代发): 金币+5, 代楼主发放金币 2014-06-03 06:35:38

引用回帖:

8楼: Originally posted by 2328980933 at 2014-05-26 15:44:02
参数为# Task parameters
Calculate                   optimize
Opt_energy_convergence       2.0000e-005
Opt_gradient_convergence    4.0000e-003 A
Opt_displacement_convergence  5.0000e-003 A
O ...

信息仍然不够多，实在不行把结构的截图发来看看。

这里暂时只能知道SCF没有收敛，对此给出几个建议：
1、调整铁原子的自旋状态
2、增加计算精度
3、适当减小charge mix
4、加大DIIS size

另外，题外话，个人观点是包含纯金属的体系不建议用DFT-D，一般得到的金属键长偏短。

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不一定挂在论坛，计算问题问题欢迎留言。

9楼2014-05-26 17:55:01

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2328980933

新虫 (著名写手)

应助: 2 (幼儿园)
金币: 1911
帖子: 1954
在线: 59.4小时
虫号: 2988161
注册: 2014-02-23
专业: 城市经济学

引用回帖:

9楼: Originally posted by 卡开发发 at 2014-05-26 17:55:01
信息仍然不够多，实在不行把结构的截图发来看看。

这里暂时只能知道SCF没有收敛，对此给出几个建议：
1、调整铁原子的自旋状态
2、增加计算精度
3、适当减小charge mix
4、加大DIIS size

另外，题外话， ...

之所以算DFT-D，是因为全体系中有高分子，所以才加的
自旋这一块我没注意太多，我主要是看实验的文献中没有说啥自旋，这里不知怎么考虑，我想的是先按照基态算，再考虑自旋，不然内容太多
参数我已经调了好多次，铁簇的我已找到一些可以瘦脸成功的设置，就是和高分子放一块时候按照那个比较好的参数不能优化，根本没有收敛过程图像

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10楼2014-05-27 11:35:21

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