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标题: 请教dalton计算错误原因 [打印本页]

作者
Author: sizj 时间: 2018-5-27 10:09
标题: 请教dalton计算错误原因
本帖最后由 sizj 于 2018-5-27 10:25 编辑

大家好，我刚开始学习dalton软件，还不是十分了解输入文件的编写规则，导致计算一直出错，但是用dalton自带的文件时就不会出错。下面我是按Zork的荧光算例编写的输入文件。
mol文件：
ATOMBASIS
HF molecule
test calculation
Atomtypes=2 Angstrom
Charge=1.0 Atoms=1 Basis=aug-cc-pvdz
H    0.0000000000    0.0000000000    -0.5000000000
Charge=9.0 Atoms=1 Basis=aug-cc-pvdz
F    0.0000000000    0.0000000000    0.4500000000
finish
%EOF%

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.DFT
B3LYP
*SCF INPUT
.DOUBLY OCCUPIED
3 1 1 0
**PROPERTIES
.EXCITA
*EXCITA
.DIPSTR
.PRINT
3
.NEXCIT
1 1 1 0
**END OF DALTON INPUT
%EOF%

下面是输出信息：
DALTON release Dalton2017.alpha (2017)

Invocation: /home/sizj/dalton/dalton/dalton test.dal hf.mol

Sun May 27 09:57:10 HKT 2018

Calculation: test_hf  (input files: test.dal and hf.mol)
PID       : 1953
Input dir  : /home/sizj/dalton/work
Scratch dir: /home/sizj/dalton/scratch/DALTON_scratch_sizj/test_hf_1953

INFO : OMP_NUM_THREADS set to 1 because it was not defined by user
INFO : and the cores are probably used by MPI

DALTON: default work memory size used.          64000000

Work memory size (LMWORK+2): 64000002 =  488.28 megabytes; node 0

0: Directories for basis set searches:
   /home/sizj/dalton/work:/home/sizj/dalton/dalton/basis

MPI MASTER, node no.:    0
Reason: BASLIB FIND_BASFIL: Basis set not found.

Node    0:  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
BASLIB FIND_BASFIL: Basis set not found.
application called MPI_Abort(MPI_COMM_WORLD, 100) - process 0

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 100
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

SERIOUS ERROR:
mpirun -np 1 /home/sizj/dalton/dalton/dalton.x finished with non-zero exit code: 100

File list in scratch directory:

total 36
-rw-rw-r--. 1 sizj sizj 300 May 27 09:57 DALTON.CM
-rw-rw-r--. 1 sizj sizj 16110 May 27 09:57 DALTON.OUT
-rw-rw-r--. 1 sizj sizj 34 May 27 09:57 DALTON.STAT
-rw-rw-r--. 1 sizj sizj 16 May 27 09:57 molden.inp
-rw-rw-r--. 1 sizj sizj    0 May 27 09:57 molden_MOS.tmp
-rw-rw-r--. 1 sizj sizj    0 May 27 09:57 DALTON.PROP
-rw-rw-r--. 1 sizj sizj    0 May 27 09:57 midasifc.prop
-rw-rw-r--. 1 sizj sizj 268 May 27 09:57 MOLECULE.INP
-rw-rw-r--. 1 sizj sizj 219 May 27 09:57 DALTON.INP
40K       .
Backup: renaming /home/sizj/dalton/work/test_hf.tar.gz.0 to /home/sizj/dalton/work/test_hf.tar.gz.1
Backup: renaming /home/sizj/dalton/work/test_hf.tar.gz to /home/sizj/dalton/work/test_hf.tar.gz.0
test_hf.tar.gz has been copied to /home/sizj/dalton/work
Backup: renaming /home/sizj/dalton/work/test_hf.out.0 to /home/sizj/dalton/work/test_hf.out.1
Backup: renaming /home/sizj/dalton/work/test_hf.out to /home/sizj/dalton/work/test_hf.out.0
----------------------------------------------------------
WARNING for ERROR  (DALTON program stopped with exit code 100)
- THEREFORE scratch directory /home/sizj/dalton/scratch/DALTON_scratch_sizj/test_hf_1953 is not deleted
  by this script so you may restart the calculation, if possible
  ( /home/sizj/dalton/scratch/DALTON_scratch_sizj/test_hf_1953 may be deleted by your queueing system )
- REMEMBER to delete /home/sizj/dalton/scratch/DALTON_scratch_sizj/test_hf_1953 yourself !!!

Output from 'grep -n ERROR' :
270:  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---

Sun May 27 09:57:11 HKT 2018
*****************************************

希望各位专家多多指点

作者
Author: sobereva 时间: 2018-5-27 13:47
提示了
BASLIB FIND_BASFIL: Basis set not found.

vdz必须大写

作者
Author: 让你变成回忆 时间: 2018-5-27 13:50
需要去dalton的安装目录下，看具体基组的名称是什么。我记得好像有的是大写~

作者
Author: sizj 时间: 2020-5-5 15:47
谢谢sobereva社长和“让你变成回忆”大侠的解答！

作者
Author: niobium 时间: 2020-5-5 15:59
我去。。。。这两年发生了什么

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