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标题: 求助，siesta结构优化报错 [打印本页]

作者
Author: Qyuechang 时间: 2023-3-26 12:03
标题: 求助，siesta结构优化报错
本帖最后由 Qyuechang 于 2023-3-26 12:04 编辑

优化一个简单的结构，不能正常运行，文件如下：
SystemName O_ter.cif
SystemLabel O_ter.cif
NumberOfAtoms 13
NumberOfSpecies 3
%block Chemical_Species_label
1 22 Ti
2 8 O
3 6 C
%endblock Chemical_Species_label
LatticeConstant 1.0 Ang
%block LatticeVectors
3.0814000000 0.0000000000 0.0000000000
-1.5407000000 2.6685706792 0.0000000000
0.0000000000 0.0000000000 18.6788000000
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block  AtomicCoordinatesAndAtomicSpecies
-0.0010 1.7869 11.8915 1
-1.5407 2.6686 9.3394 1
0.0000 0.0000 9.3394 1
3.0814 0.0000 9.3394 1
1.5407 2.6686 9.3394 1
1.5417 0.8816 6.7873 1
-1.5378 2.6705 12.7787 2
0.0029 0.0019 12.7787 2
-0.0029 -0.0020 5.9001 2
1.5378 2.6666 5.9001 2
3.0785 -0.0020 5.9001 2
1.5425 0.8902 10.5763 3
-0.0018 1.7784 8.1025 3
%endblock  AtomicCoordinatesAndAtomicSpecies
MD.TypeOfRun  CG
MD.NumCGSteps 150
MD.MaxForceTol  0.02 eV/Ang
WriteCoorXmol T
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: O_ter.cif
reinit: -----------------------------------------------------------------------
reinit: System Label: O_ter.cif
reinit: -----------------------------------------------------------------------

initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number:          1  Label: Ti Atomic number:       22
Species number:          2  Label: O Atomic number:          8
Species number:          3  Label: C Atomic number:          6
Ground state valence configuration: 4s02  3d02
Reading pseudopotential information in formatted form from Ti.psf

Valence configuration for pseudopotential generation:
4s( 2.00) rc: 2.71
4p( 0.00) rc: 2.71
3d( 2.00) rc: 2.45
4f( 0.00) rc: 2.45
Ground state valence configuration: 2s02  2p04
Reading pseudopotential information in formatted form from O.psf

Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.47
2p( 4.00) rc: 1.47
3d( 0.00) rc: 1.47
4f( 0.00) rc: 1.47
Ground state valence configuration: 2s02  2p02
Reading pseudopotential information in formatted form from C.psf

Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.54
2p( 2.00) rc: 1.54
3d( 0.00) rc: 1.54
4f( 0.00) rc: 1.54

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 260853 RUNNING AT g0156
= KILLED BY SIGNAL: 9 (Killed)

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