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http://blog.sciencenet.cn/u/pfliu89
2Â¥2018-09-08 17:45:45
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http://blog.sciencenet.cn/u/pfliu89
3Â¥2018-09-08 17:46:22
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cell_dofree        CHARACTER
Default:        'all'
Select which of the cell parameters should be moved:
            
'all' :
all axis and angles are moved
            
'x' :
only the x component of axis 1 (v1_x) is moved
            
'y' :
only the y component of axis 2 (v2_y) is moved
            
'z' :
only the z component of axis 3 (v3_z) is moved
            
'xy' :
only v1_x and v2_y are moved
            
'xz' :
only v1_x and v3_z are moved
            
'yz' :
only v2_y and v3_z are moved
            
'xyz' :
only v1_x, v2_y, v3_z are moved
            
'shape' :
all axis and angles, keeping the volume fixed
            
'volume' :
the volume changes, keeping all angles fixed (i.e. only celldm(1) changes)
            
'2Dxy' :
only x and y components are allowed to change
            
'2Dshape' :
as above, keeping the area in xy plane fixed
            
'epitaxial_ab' :
fix axis 1 and 2 while allowing axis 3 to move
            
'epitaxial_ac' :
fix axis 1 and 3 while allowing axis 2 to move
            
'epitaxial_bc' :
fix axis 2 and 3 while allowing axis 1 to move
            
BEWARE: if axis are not orthogonal, some of these options do not
        work (symmetry is broken). If you are not happy with them,
        edit subroutine init_dofree in file Modules/cell_base.f90
http://blog.sciencenet.cn/u/pfliu89
4Â¥2018-09-08 19:49:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liu_zheng_t

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ÒýÓûØÌû:
4Â¥: Originally posted by ÂþÌìƮѩ at 2018-09-08 19:49:50
cell_dofree        CHARACTER
Default:        'all'
Select which of the cell parameters should be moved:
            
'all' :
all axis and angles are moved
            
'x' :
only the x component of axis  ...

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5Â¥2018-09-08 21:23:46
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