Dear Octopus,
Recently, we have found a bug in the APE(1.0.1 version).
There is something wrong in the source code "pseudostates.F90" in APE.
1005 line
in "subroutine pseudostate_save
do n = 1, pstate%kb_dim
write(unit) pstate%kb_e(p)
do k = 1, m%np
write(unit) pstate%kb_proj_f(k, p)
end do
end do"
should be revised as follow:
"do n = 1, pstate%kb_dim
write(unit) pstate%kb_e(n)
do k = 1, m%np
write(unit) pstate%kb_proj_f(k, n)
end do
end do"
likewise,in 1069 line
"subroutine pseudostate_load
do n = 1, pstate%kb_dim
read(unit) pstate%kb_e(p)
do k = 1, m%np
read(unit) pstate%kb_proj_f(k, p)
end do
end do"
should be revised as follow,
"do n = 1, pstate%kb_dim
read(unit) pstate%kb_e(n)
do k = 1, m%np
read(unit) pstate%kb_proj_f(k, n)
end do
end do"
the revised edition is sent by "wfwwch group" in Beijing Institute of Technology, school of science
5 South Zhongguancun Street, Haidian District, Beijing 100081, P. R. China