internal error in subroutine PRICEL (probably precision problem, try to change SYMPREC in INCAR ?): Sorry, number of cells and number of vectors did not agree. 查看OUTCAR文件,发现VASP没有找对对称性为hexagogal, 而是判断为base centered orthorhombic cell, 本来应该是A=B=7.4600000000,C/A=0.4852546...
internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattice. Often results are still useful... 先说一下我在网上搜索的一些解决办法: 1。改变K点设置。对于一些低对称性的体系,偶数K点有时会导致这种情况的发生。将偶数K点改为奇数。 2.设置ISYM=0. 3.设...
36 常见问题，除了尝试ISYM或者SYMPERC外，考虑K点是否合理，或者微调一下结构，或者调一下ISMEAR， 继续...
错误1:VERY BAD NEWS! Internal error in subroutine IBZKPT: Reciprocallattice and k-lattice belong todi错误1:VERY BAD NEWS! Internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong todifferent class of lattices. Often results are still useful... 48 Internal内部 subroutine...
VERY BAD NEWS! internal error in subroutine IBZKPT:Reciprocal lattice and k-lattice belong to ...
interface subroutine GUIDToStr(TGUID,GUIDStr,iRet) !DEC$ ATTRIBUTES CVF :: GUIDToStr use f90VBDefs implicit none type(GUID),intent(in)::TGUID character(len=*),intent(out)::GUIDStr integer(HRESULT_KIND),intent(out),optional::iRet end subroutine ...
(Current_Size)) Temp_A_Array = D_Arg%A_Array DEALLOCATE(D_Arg%A_Array) ALLOCATE(D_Arg%A_Array(New_Size)) D_Arg%A_Array = (/ Temp_A_Array, A_Arg /) DEALLOCATE(Temp_A_Array) END IF END SUBROUTINE Add !--- END PROGRAM ice003 2 Kudos Reply All forum to...
Solution to issue cannot be found in the documentation. I checked the documentation. Issue This is a minimal reproducible example subroutine icemaker() implicit none real(kind=8) :: re re = func(1d0)%re contains complex(kind=8) function ...
In summary, the "co-routine" style of command token processing is more functionally powerful, but is limited in when it can be used when running. The "subroutine" style of command token processing can be used in a much wider range of contexts, but processes all command tokens in advance,...
Each method call creates a subroutine pool that stores a table, and obviously their number is limited somehow, in my case to 36. At this point I must ask user to leave the program and start again, which is really not a feature of a professional application. Now what I'd like to do ...