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mashuai222银虫 (初入文坛)
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[求助]
求助：VASP中用ISIF=3优化晶格常数时，如何只让一个方向变化，其他方向不变 已有2人参与
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小弟新手上路，ＶＡＳＰ中如何设置参数可以在结构优化时只改变一个方向的晶格常数，其他两个方向的不变？ 不知哪位高手有空指教，小弟不胜感激！ |
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mashuai222: 金币+10, ★★★很有帮助 2016-04-01 08:44:26
感谢参与，应助指数 +1
mashuai222: 金币+10, ★★★很有帮助 2016-04-01 08:44:26
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这个得VASP编译的时候把constr_cell_relax.F这个文件里面的一些参数做一下更改，比如：!----------------------------------------------------------------------- ! ! At present, VASP does not allow to relax the cellshape selectively ! i.e. for instance only cell relaxation in x direction. ! To be more precisse, this behaviour can not be achived via the INCAR ! or POSCAR file. ! However, it is possible to set selected components of the stress tensor ! to zero. ! The most conveninent position to do this is the routines ! CONSTR_CELL_RELAX (constraint cell relaxation). ! FCELL contains the forces on the basis vectors. ! These forces are used to modify the basis vectors according ! to the following equations: ! ! A_OLD(1:3,1:3)=A(1:3,1:3) ! F90 style ! DO J=1,3 ! DO I=1,3 ! DO K=1,3 ! A(I,J)=A(I,J) + FCELL(I,K)*A_OLD(K,J)*STEP_SIZE ! ENDDO ! ENDDO ! ENDDO ! where A holds the basis vectors (in cartesian coordinates). ! !----------------------------------------------------------------------- SUBROUTINE CONSTR_CELL_RELAX(FCELL) USE prec REAL(q) FCELL(3,3) ！ orthorhombic system relaxation in a and b Saa=FCELL(1,1) Sbb=FCELL(2,2) FCELL=0 FCELL(1,1)=Saa FCELL(2,2)=Sbb ! just one simple example ! relaxation in x directions only ! SAVE=FCELL(1,1) ! FCELL=0 ! F90 style: set the whole array to zero ! FCELL(1,1)=SAVE ! relaxation in z direction only ! SAVE=FCELL(3,3) ! FCELL=0 ! F90 style: set the whole array to zero ! FCELL(3,3)=SAVE RETURN END SUBROUTINE |
2楼2016-03-31 16:13:54