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Dear all,

I tried to calculate tensile stress, and found out that I need to compile vasp with additional lines in "CONSTR_CELL_RELAX.F"

I changed it to as follows,

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SUBROUTINE CONSTR_CELL_RELAX(FCELL)
USE prec
REAL(q) FCELL(3,3)

SAVE=FCELL(1,1)
FCELL=0
FCELL(1,1)=SAVE

RETURN
END SUBROUTINE
________________________________________________


I calculate a system with new vasp command, and it seems the system is relaxed with only y and z direction. ( z fixed) However, the calculated total energy is lowered than that of fully relaxed energy. Is this right?

Since current system is fixed on y and z direction, I think it should have higher energy.

If you have any comments, please let me know.

Regards,



<span class='smallblacktext'>[ Edited ]</span>

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