修改QE输出wannier90.x可用的cell和ionic positions坐标
修改源文件： /qe/pw/src/summary.f90
对于QE7.1版本：
在225-243之间（Call print_ps_info ( )之前）添加如下代码：
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!
! ... print cell and ionic positions for wannier90.x
!
write(stdout,"(A)") "Begin Write cell and positions for Wannier90.x"
write(stdout,"(A)") "begin unit_cell_cart"
write(stdout,"(A)") "Bohr"
write(stdout,"(5X,3f12.7)") ((alat*at (ipol, apol) , ipol = 1, 3) , apol = 1, 3)
write(stdout,"(A)") "end unit_cell_cart"
write(stdout,"(/,A)") "begin atoms_cart"
write(stdout,"(A)") "Bohr"
WRITE( stdout, '(5x,a6,6x,3f12.7)') &
( atm(ityp(na)), (alat*tau(ipol,na), ipol=1,3), na=1,nat)
write(stdout,"(A)") "end atoms_cart"
write(stdout,"(A)") "End Write cell and positions for Wannier90.x"
!
! ...end print cell and ionic positions for wannier90.x
!
采用修改后的代码可以直接得到能用于Wannier90.x计算用得结构信息：
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awk '/Begin Write/,/End Write/' scf.out|awk '/begin unit/,/end atoms/'>>carbyne.win
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Begin Write cell and positions for Wannier90.x
begin unit_cell_cart
Bohr
4.8484202 0.0000000 0.0000000
0.0000000 28.3458919 0.0000000
0.0000000 0.0000000 28.3458919
end unit_cell_cart
begin atoms_cart
Bohr
C -0.0000026 14.1729459 14.1729459
C 2.3890085 14.1729459 14.1729459
end atoms_cart
End Write cell and positions for Wannier90.x
