2003-01-20 05:58:50 +08:00
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!
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! Copyright (C) 2001 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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2003-02-08 00:04:36 +08:00
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subroutine tabd (nt, occd)
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2003-01-20 05:58:50 +08:00
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!-----------------------------------------------------------------------
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!
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! This routine is a table (far from being complete) for the total number
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! of d electrons in transition metals (PPs usually are built on non
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! physical configurations)
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!
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2003-02-08 00:04:36 +08:00
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use pwcom
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2003-01-20 05:58:50 +08:00
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implicit none
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2003-02-08 00:04:36 +08:00
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real(kind=DP) :: occd
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2003-01-20 05:58:50 +08:00
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! output: the total number of d electrons
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2003-02-08 00:04:36 +08:00
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integer :: nt
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if (psd (nt) .eq.'Mn') then
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occd = 5.d0
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elseif (psd (nt) .eq.'Fe') then
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occd = 6.d0
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elseif (psd (nt) .eq.'Co') then
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occd = 9.d0
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elseif (psd (nt) .eq.'Ni') then
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occd = 8.d0
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elseif (psd (nt) .eq.'Cu') then
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occd = 10.d0
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else
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occd = 0.d0
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2003-01-20 05:58:50 +08:00
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call error ('tabd', 'pseudopotential not yet inserted', - 1)
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2003-02-08 00:04:36 +08:00
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endif
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return
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2003-01-20 05:58:50 +08:00
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end subroutine tabd
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