mirror of https://gitlab.com/QEF/q-e.git
Calculation of finite (imaginary) frequency polarizability added.
So far it only works for non-metals and the output is specific for molecules (it prints polarizability, not the dielectric constants). Contributed by Viet Huy Nguyen. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2980 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc
parent
c37dcf9b8f
commit
897c33c1e5
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@ -74,6 +74,10 @@ c effective charges are calculated using a different
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c algorithm. The results should be the same within
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c numerical noise.
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c
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c fpol if .true. calculate dynamic polarizabilities .false.
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c ( experimantal stage, see example33 for calculation
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c of methane )
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c
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c lnscf If .TRUE. the run makes first a nscf calculation .false.
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c
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c ldisp If .TRUE. the run calculates phonons for a grid of .false.
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@ -22,8 +22,10 @@ allocate_phq.o \
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bcast_ph_input.o \
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bcast_ph_input1.o \
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cg_psi.o \
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ccg_psi.o \
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cgsolve_all.o \
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ch_psi_all.o \
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cch_psi_all.o \
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clinear.o \
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close_phq.o \
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compute_alphasum.o \
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@ -61,6 +63,7 @@ dynmatrix.o \
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ef_shift.o \
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elph.o \
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elphon.o \
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gmressolve_all.o \
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h_psiq.o \
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incdrhoscf.o \
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incdrhous.o \
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@ -76,6 +79,7 @@ phq_recover.o \
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phq_setup.o \
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phq_summary.o \
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phqscf.o \
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polariz.o \
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print_clock_ph.o \
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psidspsi.o \
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psymdvscf.o \
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@ -95,6 +99,7 @@ setqmod.o \
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setup_dgc.o \
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smallgq.o \
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solve_e.o \
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solve_e_fpol.o \
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solve_linter.o \
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star_q.o \
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stop_ph.o \
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@ -0,0 +1,47 @@
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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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!-----------------------------------------------------------------
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subroutine ccg_psi (lda, n, m, psi, h_diag, flag)
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!-----------------------------------------------------------------
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!
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! This routine gives a preconditioning to the linear system solver.
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! The preconditioning is diagonal in reciprocal space
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!
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!
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USE kinds, only : DP
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implicit none
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integer :: lda, n, m, flag
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! input: the leading dimension of the psi vector
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! input: the real dimension of the vector
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! input: the number of vectors
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! input: flag=1 use h_diag, flag=-1 use dconjg(h_diag)
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complex(kind=DP) :: psi (lda, m)
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! inp/out: the vector to be preconditioned
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complex(kind=DP) :: h_diag (lda, m)
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! input: the preconditioning vector
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integer :: k, i
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! counter on bands
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! counter on the elements of the vector
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!
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do k = 1, m
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do i = 1, n
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if (flag .eq. 1) then
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psi (i, k) = psi (i, k) * h_diag (i, k)
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else if (flag .eq. -1) then
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psi (i, k) = psi (i, k) * dconjg(h_diag (i, k))
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else
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print*, 'flag is neither 1 nor -1. Stop'
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endif
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enddo
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enddo
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return
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end subroutine ccg_psi
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@ -0,0 +1,107 @@
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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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subroutine cch_psi_all (n, h, ah, e, ik, m)
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!-----------------------------------------------------------------------
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!
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! This routine applies the operator ( H - \epsilon S + alpha_pv P_v)
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! to a vector h. The result is given in Ah.
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!
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#include "f_defs.h"
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use pwcom
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use becmod
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USE kinds, only : DP
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use phcom
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implicit none
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integer :: n, m, ik
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! input: the dimension of h
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! input: the number of bands
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! input: the k point
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complex(kind=DP) :: e (m)
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! input: the eigenvalue + iu
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complex(kind=DP) :: h (npwx, m), ah (npwx, m)
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! input: the vector
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! output: the operator applied to the vector
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!
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! local variables
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!
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integer :: ibnd, ikq, ig
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! counter on bands
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! the point k+q
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! counter on G vetors
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complex(kind=DP), allocatable :: ps (:,:), hpsi (:,:), spsi (:,:)
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! scalar products
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! the product of the Hamiltonian and h
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! the product of the S matrix and h
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call start_clock ('ch_psi')
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allocate (ps ( nbnd , m))
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allocate (hpsi( npwx , m))
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allocate (spsi( npwx , m))
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hpsi (:,:) = (0.d0, 0.d0)
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spsi (:,:) = (0.d0, 0.d0)
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!
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! compute the product of the hamiltonian with the h vector
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!
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call h_psiq (npwx, n, m, h, hpsi, spsi)
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call start_clock ('last')
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!
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! then we compute the operator H-epsilon S
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!
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do ibnd = 1, m
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do ig = 1, n
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ah (ig, ibnd) = hpsi (ig, ibnd) - e (ibnd) * spsi (ig, ibnd)
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enddo
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enddo
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!
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! Here we compute the projector in the valence band
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!
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if (lgamma) then
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ikq = ik
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else
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ikq = 2 * ik
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endif
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ps (:,:) = (0.d0, 0.d0)
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call ZGEMM ('C', 'N', nbnd_occ (ikq) , m, n, (1.d0, 0.d0) , evq, &
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npwx, spsi, npwx, (0.d0, 0.d0) , ps, nbnd)
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ps (:,:) = ps(:,:) * alpha_pv
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#ifdef __PARA
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call reduce (2 * nbnd * m, ps)
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#endif
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hpsi (:,:) = (0.d0, 0.d0)
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call ZGEMM ('N', 'N', n, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, &
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npwx, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx)
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spsi(:,:) = hpsi(:,:)
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!
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! And apply S again
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!
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call ccalbec (nkb, npwx, n, m, becp, vkb, hpsi)
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call s_psi (npwx, n, m, hpsi, spsi)
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do ibnd = 1, m
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do ig = 1, n
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ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd)
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enddo
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enddo
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deallocate (spsi)
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deallocate (hpsi)
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deallocate (ps)
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call stop_clock ('last')
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call stop_clock ('ch_psi')
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return
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end subroutine cch_psi_all
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@ -0,0 +1,315 @@
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!
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! Copyright (C) 2001-2004 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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!----------------------------------------------------------------------
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subroutine gmressolve_all (h_psi, cg_psi, e, d0psi, dpsi, h_diag, &
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ndmx, ndim, ethr, ik, kter, conv_root, anorm, nbnd, m)
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!----------------------------------------------------------------------
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!
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! iterative solution of the linear system by GMRES(m) method:
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!
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! ( h - e + Q ) * dpsi = d0psi (1)
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!
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! where h is a complex hermitean matrix, e is a complex sca
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! dpsi and d0psi are complex vectors
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!
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! on input:
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! h_psi EXTERNAL name of a subroutine:
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! h_psi(ndim,psi,psip)
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! Calculates H*psi products.
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! Vectors psi and psip should be dimensined
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! (ndmx,nvec). nvec=1 is used!
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!
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! cg_psi EXTERNAL name of a subroutine:
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! g_psi(ndmx,ndim,notcnv,psi,e)
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! which calculates (h-e)^-1 * psi, with
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! some approximation, e.g. (diag(h)-e)
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!
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! e complex unperturbed eigenvalue plus
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! imaginary frequency.
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!
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! dpsi contains an estimate of the solution
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! vector.
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!
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! d0psi contains the right hand side vector
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! of the system.
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!
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! ndmx integer row dimension of dpsi, ecc.
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!
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! ndim integer actual row dimension of dpsi
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!
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! ethr real convergence threshold. solution
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! improvement is stopped when the error in
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! eq (1), defined as l.h.s. - r.h.s., becomes
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! less than ethr in norm.
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!
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! m integer # of basis vectors
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!
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! on output: dpsi contains the refined estimate of the
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! solution vector.
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!
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! d0psi is corrupted on exit
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!
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! revised (extensively) 6 Apr 1997 by A. Dal Corso & F. Mauri
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! revised (to reduce memory) 29 May 2004 by S. de Gironcoli
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!
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#include "f_defs.h"
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USE kinds, only : DP
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implicit none
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!
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! first the I/O variables
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!
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integer :: ndmx, & ! input: the maximum dimension of the vectors
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ndim, & ! input: the actual dimension of the vectors
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kter, & ! output: counter on iterations
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nbnd, & ! input: the number of bands
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ik, & ! input: the k point
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m ! # of basic vector
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real(kind=DP) :: &
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anorm, & ! output: the norm of the error in the solution
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ethr ! input: the required precision
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complex(kind=DP) :: h_diag(ndmx,nbnd) ! input: an estimate of ( H - \epsilon - iu )
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complex(kind=DP) :: &
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e(nbnd), & ! input: the actual eigenvalue plus imaginary freq.
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dpsi (ndmx, nbnd), & ! output: the solution of the linear syst
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d0psi (ndmx, nbnd) ! input: the known term
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logical :: conv_root ! output: if true the root is converged
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external h_psi, & ! input: the routine computing h_psi
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cg_psi ! input: the routine computing cg_psi
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!
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! here the local variables
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!
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integer, parameter :: maxter = 5000
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! the maximum number of iterations
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integer :: iter, ibnd, i, j, bnd
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! counters on iteration, bands
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! control variables
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integer , allocatable :: conv (:)
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! if 1 the root is converged
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complex(kind=DP), allocatable :: r (:,:), v(:,:,:), w (:,:)!, zz(:,:), p(:,:), pp(:,:)
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! the gradient of psi
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! the preconditioned gradient
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! the delta gradient
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! the conjugate gradient
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! work space
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complex(kind=DP) :: bk, ak, ZDOTC
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! the ratio between rho
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! step length
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! the scalar product
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real(kind=DP) :: t
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complex(kind=DP):: c, s, ei
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real(kind=DP), allocatable :: bet (:)
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real(kind=DP), allocatable :: res (:)
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complex(kind=DP) :: hm (m+1,m), & ! the Hessenberg matrix
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e1(m+1) ! unit vector
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complex(kind=DP) :: hm4para(1) ! temp variable for hm in paralell calculation
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! real(kind=DP), allocatable :: rho (:), rhoold (:), eu (:), a(:), c(:)
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! the residue
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! auxiliary for h_diag
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real(kind=DP) :: kter_eff
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! account the number of iterations with b
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! coefficient of quadratic form
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!
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integer :: lbnd
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!
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!
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!
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call start_clock ('gmres_solve')
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!
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if (m .lt. 1) then
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write(*,*) '# of basis vectors is less than 1. Stop'
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stop
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else if (m .gt. 30) then
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write(*,*) '# of basis vectors is too large. Stop'
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stop
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endif
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!
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allocate ( r(ndmx,nbnd), v(ndmx,nbnd,m+1), w(ndmx,nbnd))
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allocate (conv ( nbnd))
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allocate (bet(nbnd), res(nbnd))
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! WRITE( stdout,*) g,t,h,hold
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kter_eff = 0.d0
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do ibnd = 1, nbnd
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conv (ibnd) = 0
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enddo
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!
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do iter = 1, maxter
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!
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!print*, 'iter=', iter
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do ibnd = 1, nbnd ! loop over bands
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!
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if (conv(ibnd) .eq. 0) then
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!
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! preliminary step to construct the basis set
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!
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! r = H*dpsi
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call h_psi (ndim, dpsi(1,ibnd), r(1,ibnd), e(ibnd), ik, 1)
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!print*,'dpsi',sum(dpsi),sum(d0psi)
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!
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! r = H*dpsi - d0psi
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call ZAXPY (ndim, (-1.d0,0.d0), d0psi(1,ibnd), 1, r(1,ibnd), 1)
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!print*,'r1',sum(dpsi),sum(d0psi)
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! change the size of r : r = d0psi - H*dpsi
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call DSCAL (2 * ndim, - 1.d0, r (1, ibnd), 1)
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!print*,'r2',sum(dpsi),sum(d0psi)
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! compute the preconditioned r : r = M^-1*r
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call cg_psi(ndmx, ndim, 1, r(1,ibnd), h_diag(1,ibnd), 1 )
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!print*,'r3',sum(dpsi),sum(d0psi)
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! norm of pre. r : bet = |r|
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bet(ibnd) = ZDOTC (ndim, r(1,ibnd), 1, r(1,ibnd), 1)
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#ifdef __PARA
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call reduce ( nbnd, bet )
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#endif
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bet(ibnd) = sqrt( bet(ibnd) )
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!
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endif
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!
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enddo
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!
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! check the convergence
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!
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lbnd = 0
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do ibnd = 1, nbnd
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!
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if ( conv(ibnd) .eq. 0 ) then
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lbnd = lbnd + 1
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!if (mod(iter,10) .eq. 0) print*, iter, bet(ibnd), ethr
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if (bet(ibnd) .lt. ethr) conv(ibnd) = 1
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endif
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!
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enddo
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kter_eff = kter_eff + float (lbnd) / float (nbnd)
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!
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conv_root = .true.
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do ibnd = 1, nbnd
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conv_root = conv_root .and. (conv (ibnd) .eq. 1)
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enddo
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if (conv_root) goto 100
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!
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!
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!
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do ibnd = 1, nbnd
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!
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if ( conv(ibnd) .eq. 0 ) then
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!
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hm (:,:) = (0.d0, 0.d0)
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! normalize pre. r and keep in v(1)
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call DSCAL (2 * ndim, 1.d0/bet(ibnd), r (1, ibnd), 1)
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j = 1
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call ZCOPY (ndim, r (1, ibnd), 1, v (1, ibnd, j), 1)
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!print*,'v',sum(r(1:ndim,ibnd))
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!
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!
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! loop to construct basis set
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!
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!
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do j = 1, m
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! w = A*v
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call h_psi (ndim, v(1,ibnd,j), w(1,ibnd), e, ik, 1) ! NEED to be checked
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!print*,'w1',sum(w(:,ibnd))
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!
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! compute w = M^-1*A*v
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call cg_psi(ndmx, ndim, 1, w(1,ibnd), h_diag(1,ibnd), 1 )
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!print*,'w2',sum(w(:,ibnd))
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!print*,'h_diag',sum(h_diag)
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!
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do i = 1, j
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!
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! compute hm(i,j)
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! hm(i,j) = ZDOTC (ndim, w(1,ibnd), 1, v(1,ibnd,i), 1)
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hm4para(1) = ZDOTC (ndim, w(1,ibnd), 1, v(1,ibnd,i), 1)
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#ifdef __PARA
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call reduce (2, hm4para )
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#endif
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hm(i,j) = hm4para(1)
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! w = w - hm_ij*v_i
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call ZAXPY (ndim, -hm(i,j), v(1,ibnd,i), 1, w(1,ibnd), 1)
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!
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enddo
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! compute hm(j+1,j)
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! hm(j+1,j) = ZDOTC (ndim, w(1,ibnd), 1, w(1,ibnd), 1)
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hm4para(1) = ZDOTC (ndim, w(1,ibnd), 1, w(1,ibnd), 1)
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#ifdef __PARA
|
||||
call reduce (2, hm4para )
|
||||
#endif
|
||||
hm(j+1,j) = hm4para(1)
|
||||
! compute v(j+1)
|
||||
call DSCAL (2 * ndim, 1.d0/real(hm(j+1,j)), w (1, ibnd), 1)
|
||||
call ZCOPY (ndim, w (1, ibnd), 1, v (1, ibnd, j+1), 1)
|
||||
!
|
||||
enddo
|
||||
!
|
||||
! compute ym that minimize |beta*e_1 -hm*y|
|
||||
!
|
||||
! initilize vector e1
|
||||
e1(1) = 1.d0 * bet(ibnd)
|
||||
e1(2:m+1) = 0.d0
|
||||
!
|
||||
! transform hm to upper triangle matrix
|
||||
do i = 1, m
|
||||
!
|
||||
t = sqrt( abs(hm(i,i))**2 + abs(hm(i+1,i))**2 )
|
||||
c = hm(i,i) / t
|
||||
s = hm(i+1,i) / t
|
||||
!
|
||||
do j = i, m
|
||||
!
|
||||
ei = hm(i,j)
|
||||
hm(i,j) = hm(i,j) * c + hm(i+1,j) * s
|
||||
hm(i+1,j) = - s * ei + c * hm(i+1,j)
|
||||
enddo
|
||||
!
|
||||
ei = e1(i)
|
||||
e1(i) = e1(i)*c + e1(i+1)*s
|
||||
e1(i+1) = - ei*s + e1(i+1)*c
|
||||
!
|
||||
enddo
|
||||
!
|
||||
res(ibnd) = e1(m+1)
|
||||
!
|
||||
! back subtitution to find ym (kept in e1)
|
||||
e1(m+1) = (0.d0, 0.d0)
|
||||
e1(m) = e1(m) / hm(m,m)
|
||||
!
|
||||
do i = m-1, 1, -1
|
||||
do j = m, i+1, -1
|
||||
e1(i) = e1(i) - e1(j)*hm(i,j)
|
||||
enddo
|
||||
e1(i) = e1(i) / hm(i,i)
|
||||
enddo
|
||||
!
|
||||
! compute the new dpsi
|
||||
do i = 1, m
|
||||
do j = 1, ndmx
|
||||
dpsi(j, ibnd) = dpsi(j, ibnd) + e1(i)*v(j,ibnd,i)
|
||||
enddo
|
||||
enddo
|
||||
!
|
||||
end if
|
||||
!
|
||||
enddo ! of loop over bands
|
||||
!
|
||||
enddo ! loop over iteration
|
||||
!
|
||||
100 continue
|
||||
kter = kter_eff
|
||||
!
|
||||
deallocate (bet, res)
|
||||
deallocate (conv)
|
||||
deallocate (r, v, w)
|
||||
!
|
||||
call stop_clock ('gmres_solve')
|
||||
!
|
||||
return
|
||||
!
|
||||
end subroutine gmressolve_all
|
||||
19
PH/phcom.f90
19
PH/phcom.f90
|
|
@ -266,6 +266,24 @@ MODULE control_ph
|
|||
END MODULE control_ph
|
||||
!
|
||||
!
|
||||
MODULE freq_ph
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
!
|
||||
SAVE
|
||||
!
|
||||
! ... the variables for computing frequency dependent dielectric constant
|
||||
!
|
||||
LOGICAL :: fpol ! if .TRUE. dynamic dielectric constant is computed
|
||||
!
|
||||
INTEGER, PARAMETER :: nfsmax=50 ! # of maximum frequencies
|
||||
INTEGER :: nfs ! # of frequencies
|
||||
!
|
||||
REAL (KIND=DP) :: fiu(nfsmax) ! values of frequency
|
||||
!
|
||||
END MODULE freq_ph
|
||||
!
|
||||
!
|
||||
MODULE char_ph
|
||||
!
|
||||
! ... a character common for phonon
|
||||
|
|
@ -356,6 +374,7 @@ MODULE phcom
|
|||
USE phus
|
||||
USE partial
|
||||
USE control_ph
|
||||
USE freq_ph
|
||||
USE char_ph
|
||||
USE units_ph
|
||||
USE output
|
||||
|
|
|
|||
|
|
@ -33,13 +33,14 @@ PROGRAM phonon
|
|||
USE disp, ONLY : nqs, x_q
|
||||
USE control_ph, ONLY : ldisp, lnscf, lgamma, convt, epsil, trans, &
|
||||
elph, zue, recover, maxirr, irr0
|
||||
USE freq_ph
|
||||
USE output, ONLY : fildyn, fildrho
|
||||
USE global_version, ONLY : version_number
|
||||
USE ramanm, ONLY : lraman, elop
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER :: iq, iq_start, iustat, ierr
|
||||
INTEGER :: iq, iq_start, iustat, ierr, iu
|
||||
INTEGER :: nks_start
|
||||
! number of initial k points
|
||||
REAL(DP), ALLOCATABLE :: wk_start(:)
|
||||
|
|
@ -270,9 +271,29 @@ PROGRAM phonon
|
|||
IF ( trans .AND. .NOT. recover ) CALL dynmat0()
|
||||
!
|
||||
IF ( epsil .AND. irr0 <= 0 ) THEN
|
||||
!
|
||||
IF (fpol) THEN ! calculate freq. dependent polarizability
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"Frequency Dependent Polarizability Calculation",/)' )
|
||||
!
|
||||
iu = nfs
|
||||
!
|
||||
freq_loop : DO WHILE ( iu .gt. 0)
|
||||
!
|
||||
CALL solve_e_fpol( fiu(iu) )
|
||||
IF ( convt ) CALL polariz ( fiu(iu) )
|
||||
iu = iu - 1
|
||||
!
|
||||
END DO freq_loop
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"End of Frequency Dependent Polarizability Calculation")' )
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"Electric Fields Calculation")' )
|
||||
!
|
||||
CALL solve_e()
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"End of electric fields calculation")' )
|
||||
!
|
||||
IF ( convt ) THEN
|
||||
|
|
|
|||
|
|
@ -42,6 +42,7 @@ SUBROUTINE phq_readin()
|
|||
USE control_flags, ONLY : iverbosity, reduce_io, modenum
|
||||
USE io_global, ONLY : ionode
|
||||
USE ramanm, ONLY : eth_rps, eth_ns, lraman, elop, dek
|
||||
USE freq_ph
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
@ -56,13 +57,20 @@ SUBROUTINE phq_readin()
|
|||
! save masses read from input here
|
||||
CHARACTER (LEN=256) :: outdir
|
||||
!
|
||||
CHARACTER(LEN=256) :: input_line
|
||||
CHARACTER(LEN=80) :: card
|
||||
CHARACTER(LEN=1), EXTERNAL :: capital
|
||||
LOGICAL :: tend
|
||||
LOGICAL :: end_of_file
|
||||
INTEGER :: i
|
||||
!
|
||||
NAMELIST / INPUTPH / tr2_ph, amass, alpha_mix, niter_ph, nmix_ph, &
|
||||
maxirr, nat_todo, iverbosity, outdir, epsil, &
|
||||
trans, elph, zue, nrapp, max_seconds, reduce_io, &
|
||||
prefix, fildyn, filelph, fildvscf, fildrho, &
|
||||
lnscf, ldisp, nq1, nq2, nq3, modenum, &
|
||||
eth_rps, eth_ns, lraman, elop, dek, recover, &
|
||||
la2F
|
||||
la2F, fpol
|
||||
! tr2_ph : convergence threshold
|
||||
! amass : atomic masses
|
||||
! alpha_mix : the mixing parameter
|
||||
|
|
@ -121,6 +129,7 @@ SUBROUTINE phq_readin()
|
|||
trans = .TRUE.
|
||||
epsil = .FALSE.
|
||||
zue = .FALSE.
|
||||
fpol = .FALSE.
|
||||
elph = .FALSE.
|
||||
lraman = .FALSE.
|
||||
elop = .FALSE.
|
||||
|
|
@ -184,10 +193,24 @@ SUBROUTINE phq_readin()
|
|||
IF (zue.AND..NOT.trans) CALL errore ('phq_readin', 'trans must be &
|
||||
&.t. for Zue calc.', 1)
|
||||
!
|
||||
! reads the frequencies ( just if fpol = .true. )
|
||||
!
|
||||
IF ( fpol ) THEN
|
||||
READ (5, *, err = 10, iostat = ios) card
|
||||
IF ( TRIM(card) == 'FREQUENCIES' ) THEN
|
||||
READ (5, *, err = 10, iostat = ios) nfs
|
||||
DO i = 1, nfs
|
||||
READ (5, *, err = 10, iostat = ios) fiu(i)
|
||||
END DO
|
||||
END IF
|
||||
END IF
|
||||
10 CALL errore ('phq_readin', 'reading FREQUENCIES card', ABS(ios) )
|
||||
!
|
||||
tmp_dir = trimcheck (outdir)
|
||||
!
|
||||
400 CONTINUE
|
||||
CALL bcast_ph_input ( )
|
||||
call mp_bcast ( fpol, ionode_id )
|
||||
xqq(:) = xq(:)
|
||||
!
|
||||
! Here we finished the reading of the input file.
|
||||
|
|
|
|||
|
|
@ -0,0 +1,107 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine polariz ( iw )
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! calculates the frequency depwndent polarizability
|
||||
!
|
||||
#include "f_defs.h"
|
||||
|
||||
USE io_global, ONLY : stdout
|
||||
USE io_files, ONLY: iunigk
|
||||
use pwcom
|
||||
USE kinds, only : DP
|
||||
use phcom
|
||||
use cell_base, only : omega
|
||||
implicit none
|
||||
!
|
||||
! I/O variables
|
||||
!
|
||||
real(kind=DP) :: iw
|
||||
!
|
||||
! local variables
|
||||
!
|
||||
integer :: ibnd, ipol, jpol, nrec, ik
|
||||
! counter on polarizations
|
||||
! counter on records
|
||||
! counter on k points
|
||||
real(kind=DP) :: w, weight
|
||||
|
||||
complex(kind=DP) :: ZDOTC
|
||||
|
||||
call start_clock ('polariz')
|
||||
epsilon(:,:) = 0.d0
|
||||
if (nksq > 1) rewind (unit = iunigk)
|
||||
do ik = 1, nksq
|
||||
if (nksq > 1) read (iunigk) npw, igk
|
||||
weight = wk (ik)
|
||||
w = fpi * weight / omega
|
||||
do ipol = 1, 3
|
||||
nrec = (ipol - 1) * nksq + ik
|
||||
call davcio (dvpsi, lrebar, iuebar, nrec, - 1)
|
||||
do jpol = 1, 3
|
||||
nrec = (jpol - 1) * nksq + ik
|
||||
call davcio (dpsi, lrdwf, iudwf, nrec, - 1)
|
||||
do ibnd = 1, nbnd_occ (ik)
|
||||
!
|
||||
! this is the real part of <DeltaV*psi(E)|DeltaPsi(E)>
|
||||
!
|
||||
epsilon(ipol,jpol)=epsilon(ipol,jpol)-4.d0*w*REAL( &
|
||||
ZDOTC (npw, dvpsi (1, ibnd), 1, dpsi (1, ibnd), 1) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
#ifdef __PARA
|
||||
call reduce (9, epsilon)
|
||||
call poolreduce (9, epsilon)
|
||||
#endif
|
||||
!
|
||||
! symmetrize
|
||||
!
|
||||
! WRITE( stdout,'(/,10x,"Unsymmetrized in crystal axis ",/)')
|
||||
! WRITE( stdout,'(10x,"(",3f15.5," )")') ((epsilon(ipol,jpol),
|
||||
! + ipol=1,3),jpol=1,3)
|
||||
|
||||
call symtns (epsilon, nsym, s)
|
||||
!
|
||||
! pass to cartesian axis
|
||||
!
|
||||
! WRITE( stdout,'(/,10x,"Symmetrized in crystal axis ",/)')
|
||||
! WRITE( stdout,'(10x,"(",3f15.5," )")') ((epsilon(ipol,jpol),
|
||||
! + ipol=1,3),jpol=1,3)
|
||||
call trntns (epsilon, at, bg, 1)
|
||||
!
|
||||
! add the diagonal part
|
||||
!
|
||||
do ipol = 1, 3
|
||||
epsilon (ipol, ipol) = epsilon (ipol, ipol) + 1.d0
|
||||
enddo
|
||||
!
|
||||
! compute the polarization
|
||||
!
|
||||
do ipol = 1, 3
|
||||
do jpol = 1, 3
|
||||
if ( epsilon (ipol, jpol) .gt. 1.d-4 ) &
|
||||
epsilon (ipol, jpol) = (3.d0*omega/fpi) * ( epsilon (ipol, jpol) - 1.d0 ) / &
|
||||
( epsilon (ipol, jpol) + 2.d0 )
|
||||
enddo
|
||||
enddo
|
||||
!
|
||||
! and print the result
|
||||
!
|
||||
WRITE( stdout, '(/,10x,"Polarizability in cartesian axis at frequency ",f5.2,/)') iw
|
||||
|
||||
WRITE( stdout, '(10x,"(",3f18.9," )")') ((epsilon(ipol,jpol), ipol=1,3), jpol=1,3)
|
||||
|
||||
call stop_clock ('polariz')
|
||||
|
||||
return
|
||||
end subroutine polariz
|
||||
|
|
@ -0,0 +1,409 @@
|
|||
!
|
||||
! Copyright (C) 2001 PWSCF group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
#include "f_defs.h"
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine solve_e_fpol ( iw )
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! This routine is a driver for the solution of the linear system which
|
||||
! defines the change of the wavefunction due to an electric field.
|
||||
! It performs the following tasks:
|
||||
! a) computes the bare potential term x | psi >
|
||||
! b) adds to it the screening term Delta V_{SCF} | psi >
|
||||
! c) applies P_c^+ (orthogonalization to valence states)
|
||||
! d) calls cgsolve_all to solve the linear system
|
||||
! e) computes Delta rho, Delta V_{SCF} and symmetrizes them
|
||||
!
|
||||
USE ions_base, ONLY : nat
|
||||
USE io_global, ONLY : stdout, ionode
|
||||
USE io_files, ONLY : prefix, iunigk
|
||||
use pwcom
|
||||
USE check_stop, ONLY : max_seconds
|
||||
USE wavefunctions_module, ONLY : evc
|
||||
USE kinds, ONLY : DP
|
||||
USE becmod, ONLY : becp
|
||||
USE uspp_param, ONLY : nhm
|
||||
use phcom
|
||||
USE control_flags, ONLY : reduce_io
|
||||
|
||||
implicit none
|
||||
|
||||
real(DP) :: thresh, anorm, averlt, dr2
|
||||
! thresh: convergence threshold
|
||||
! anorm : the norm of the error
|
||||
! averlt: average number of iterations
|
||||
! dr2 : self-consistency error
|
||||
|
||||
complex(kind=DP), allocatable :: etc(:,:), h_diag(:,:)
|
||||
! the eigenvalues plus imaginary frequency
|
||||
! the diagonal part of the Hamiltonian which becomes complex now
|
||||
|
||||
real(DP), allocatable :: eprec(:)
|
||||
! real(DP), allocatable :: h_diag (:,:), eprec(:)
|
||||
! eprec : array fo preconditioning
|
||||
|
||||
complex(DP) , allocatable, target :: &
|
||||
dvscfin (:,:,:) ! change of the scf potential (input)
|
||||
complex(DP) , pointer :: &
|
||||
dvscfins (:,:,:) ! change of the scf potential (smooth)
|
||||
complex(DP) , allocatable :: &
|
||||
dvscfout (:,:,:), & ! change of the scf potential (output)
|
||||
dbecsum(:,:,:,:), & ! the becsum with dpsi
|
||||
auxg (:), aux1 (:), ps (:,:)
|
||||
|
||||
complex(DP), EXTERNAL :: ZDOTC ! the scalar product function
|
||||
|
||||
logical :: conv_root, exst
|
||||
! conv_root: true if linear system is converged
|
||||
|
||||
integer :: kter, iter0, ipol, ibnd, jbnd, iter, lter, &
|
||||
ik, ig, irr, ir, is, nrec, ios
|
||||
! counters
|
||||
integer :: ltaver, lintercall
|
||||
|
||||
real(DP) :: tcpu, get_clock
|
||||
! timing variables
|
||||
|
||||
character (len=256) :: flmixdpot
|
||||
! the name of the file with the mixing potential
|
||||
|
||||
real(DP) :: iw !frequency
|
||||
|
||||
external cch_psi_all, ccg_psi
|
||||
|
||||
if (lsda) call errore ('solve_e', ' LSDA not implemented', 1)
|
||||
|
||||
call start_clock ('solve_e')
|
||||
allocate (dvscfin( nrxx, nspin, 3))
|
||||
if (doublegrid) then
|
||||
allocate (dvscfins( nrxxs, nspin, 3))
|
||||
else
|
||||
dvscfins => dvscfin
|
||||
endif
|
||||
allocate (dvscfout( nrxx , nspin, 3))
|
||||
allocate (dbecsum( nhm*(nhm+1)/2, nat, nspin, 3))
|
||||
allocate (auxg(npwx))
|
||||
allocate (aux1(nrxxs))
|
||||
allocate (ps (nbnd,nbnd))
|
||||
ps (:,:) = (0.d0, 0.d0)
|
||||
allocate (h_diag(npwx, nbnd))
|
||||
allocate (eprec(nbnd))
|
||||
|
||||
allocate (etc(nbnd, nkstot))
|
||||
etc(:,:) = dcmplx( et(:,:), iw )
|
||||
|
||||
if (irr0 == -20) then
|
||||
! restarting in Electric field calculation
|
||||
read (iunrec) iter0, convt, dr2
|
||||
read (iunrec) dvscfin
|
||||
if (okvan) read (iunrec) int3
|
||||
close (unit = iunrec, status = 'keep')
|
||||
if (doublegrid) then
|
||||
do is=1,nspin
|
||||
do ipol=1,3
|
||||
call cinterpolate (dvscfin(1,is,ipol), dvscfins(1,is,ipol), -1)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
else if (irr0 > -20 .AND. irr0 <= -10) then
|
||||
! restarting in Raman: proceed
|
||||
convt = .true.
|
||||
else
|
||||
convt = .false.
|
||||
iter0 = 0
|
||||
endif
|
||||
!
|
||||
IF (ionode .AND. fildrho /= ' ') THEN
|
||||
INQUIRE (UNIT = iudrho, OPENED = exst)
|
||||
IF (exst) CLOSE (UNIT = iudrho, STATUS='keep')
|
||||
CALL DIROPN (iudrho, TRIM(fildrho)//'.E', lrdrho, exst)
|
||||
end if
|
||||
!
|
||||
if (convt) go to 155
|
||||
!
|
||||
! if q=0 for a metal: allocate and compute local DOS at Ef
|
||||
!
|
||||
if (degauss.ne.0.d0.or..not.lgamma) call errore ('solve_e', &
|
||||
'called in the wrong case', 1)
|
||||
!
|
||||
if (reduce_io) then
|
||||
flmixdpot = ' '
|
||||
else
|
||||
flmixdpot = 'mixd'
|
||||
endif
|
||||
!
|
||||
! The outside loop is over the iterations
|
||||
!
|
||||
do kter = 1, niter_ph
|
||||
|
||||
iter = kter + iter0
|
||||
ltaver = 0
|
||||
lintercall = 0
|
||||
|
||||
dvscfout(:,:,:)=(0.d0,0.d0)
|
||||
dbecsum(:,:,:,:)=(0.d0,0.d0)
|
||||
|
||||
if (nksq.gt.1) rewind (unit = iunigk)
|
||||
do ik = 1, nksq
|
||||
if (lsda) current_spin = isk (ik)
|
||||
if (nksq.gt.1) then
|
||||
read (iunigk, err = 100, iostat = ios) npw, igk
|
||||
100 call errore ('solve_e', 'reading igk', abs (ios) )
|
||||
endif
|
||||
!
|
||||
! reads unperturbed wavefuctions psi_k in G_space, for all bands
|
||||
!
|
||||
if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, - 1)
|
||||
npwq = npw
|
||||
call init_us_2 (npw, igk, xk (1, ik), vkb)
|
||||
!
|
||||
! compute the kinetic energy
|
||||
!
|
||||
do ig = 1, npwq
|
||||
g2kin (ig) = ( (xk (1,ik ) + g (1,igkq (ig)) ) **2 + &
|
||||
(xk (2,ik ) + g (2,igkq (ig)) ) **2 + &
|
||||
(xk (3,ik ) + g (3,igkq (ig)) ) **2 ) * tpiba2
|
||||
enddo
|
||||
!
|
||||
do ipol = 1, 3
|
||||
!
|
||||
! computes/reads P_c^+ x psi_kpoint into dvpsi array
|
||||
!
|
||||
call dvpsi_e (ik, ipol)
|
||||
!
|
||||
if (iter > 1) then
|
||||
!
|
||||
! calculates dvscf_q*psi_k in G_space, for all bands, k=kpoint
|
||||
! dvscf_q from previous iteration (mix_potential)
|
||||
!
|
||||
do ibnd = 1, nbnd_occ (ik)
|
||||
aux1(:) = (0.d0, 0.d0)
|
||||
do ig = 1, npw
|
||||
aux1 (nls(igk(ig)))=evc(ig,ibnd)
|
||||
enddo
|
||||
call cft3s (aux1,nr1s,nr2s,nr3s,nrx1s,nrx2s,nrx3s,+2)
|
||||
do ir = 1, nrxxs
|
||||
aux1(ir)=aux1(ir)*dvscfins(ir,current_spin,ipol)
|
||||
enddo
|
||||
call cft3s (aux1,nr1s,nr2s,nr3s,nrx1s,nrx2s,nrx3s,-2)
|
||||
do ig = 1, npwq
|
||||
dvpsi(ig,ibnd)=dvpsi(ig,ibnd)+aux1(nls(igkq(ig)))
|
||||
enddo
|
||||
enddo
|
||||
!
|
||||
call adddvscf(ipol,ik)
|
||||
!
|
||||
endif
|
||||
!
|
||||
! Orthogonalize dvpsi to valence states: ps = <evc|dvpsi>
|
||||
!
|
||||
CALL ZGEMM( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npw, &
|
||||
(1.d0,0.d0), evc(1,1), npwx, dvpsi(1,1), npwx, (0.d0,0.d0), &
|
||||
ps(1,1), nbnd )
|
||||
#ifdef __PARA
|
||||
call reduce (2 * nbnd * nbnd_occ (ik), ps)
|
||||
#endif
|
||||
! dpsi is used as work space to store S|evc>
|
||||
!
|
||||
CALL ccalbec (nkb, npwx, npw, nbnd_occ(ik), becp, vkb, evc)
|
||||
CALL s_psi (npwx, npw, nbnd_occ(ik), evc, dpsi)
|
||||
!
|
||||
! |dvpsi> = - (|dvpsi> - S|evc><evc|dvpsi>)
|
||||
! note the change of sign!
|
||||
!
|
||||
CALL ZGEMM( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), &
|
||||
(1.d0,0.d0), dpsi(1,1), npwx, ps(1,1), nbnd, (-1.d0,0.d0), &
|
||||
dvpsi(1,1), npwx )
|
||||
!
|
||||
if (iter == 1) then
|
||||
!
|
||||
! At the first iteration dpsi and dvscfin are set to zero,
|
||||
!
|
||||
dpsi(:,:)=(0.d0,0.d0)
|
||||
dvscfin(:,:,:)=(0.d0,0.d0)
|
||||
!
|
||||
! starting threshold for the iterative solution of the linear
|
||||
! system
|
||||
!
|
||||
thresh = 1.d-2
|
||||
else
|
||||
! starting value for delta_psi is read from iudwf
|
||||
!
|
||||
nrec = (ipol - 1) * nksq + ik
|
||||
call davcio (dpsi, lrdwf, iudwf, nrec, - 1)
|
||||
!
|
||||
! threshold for iterative solution of the linear system
|
||||
!
|
||||
thresh = min (0.1d0 * sqrt (dr2), 1.0d-2)
|
||||
endif
|
||||
!
|
||||
! iterative solution of the linear system (H-e)*dpsi=dvpsi
|
||||
! dvpsi=-P_c+ (dvbare+dvscf)*psi , dvscf fixed.
|
||||
!
|
||||
do ibnd = 1, nbnd_occ (ik)
|
||||
do ig = 1, npw
|
||||
auxg (ig) = g2kin (ig) * evc (ig, ibnd)
|
||||
enddo
|
||||
eprec (ibnd) = 1.35d0*ZDOTC(npwq,evc(1,ibnd),1,auxg,1)
|
||||
enddo
|
||||
#ifdef __PARA
|
||||
call reduce (nbnd_occ (ik), eprec)
|
||||
#endif
|
||||
do ibnd = 1, nbnd_occ (ik)
|
||||
!
|
||||
if ( (abs(iw).lt.0.05) .or. (abs(iw).gt.1.d0) ) then
|
||||
!
|
||||
do ig = 1, npw
|
||||
! h_diag(ig,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd))
|
||||
h_diag(ig,ibnd)=dcmplx(1.d0, 0.d0) / &
|
||||
dcmplx( max(1.0d0,g2kin(ig)/eprec(ibnd))-et(ibnd,ik),-iw )
|
||||
end do
|
||||
else
|
||||
do ig = 1, npw
|
||||
h_diag(ig,ibnd)=dcmplx(1.d0, 0.d0)
|
||||
end do
|
||||
endif
|
||||
!
|
||||
enddo
|
||||
|
||||
conv_root = .true.
|
||||
|
||||
! call cgsolve_all (ch_psi_all,cg_psi,et(1,ik),dvpsi,dpsi, &
|
||||
! h_diag,npwx,npw,thresh,ik,lter,conv_root,anorm,nbnd_occ(ik) )
|
||||
call gmressolve_all (cch_psi_all,ccg_psi,etc(1,ik),dvpsi,dpsi, &
|
||||
h_diag,npwx,npw,thresh,ik,lter,conv_root,anorm,nbnd_occ(ik), 4 )
|
||||
|
||||
|
||||
ltaver = ltaver + lter
|
||||
lintercall = lintercall + 1
|
||||
if (.not.conv_root) WRITE( stdout, "(5x,'kpoint',i4,' ibnd',i4, &
|
||||
& ' solve_e: root not converged ',e10.3)") ik &
|
||||
&, ibnd, anorm
|
||||
!
|
||||
! writes delta_psi on iunit iudwf, k=kpoint,
|
||||
!
|
||||
nrec = (ipol - 1) * nksq + ik
|
||||
call davcio (dpsi, lrdwf, iudwf, nrec, + 1)
|
||||
!
|
||||
! calculates dvscf, sum over k => dvscf_q_ipert
|
||||
!
|
||||
call incdrhoscf (dvscfout(1,current_spin,ipol), wk(ik), &
|
||||
ik, dbecsum(1,1,current_spin,ipol), 1)
|
||||
enddo ! on polarizations
|
||||
enddo ! on k points
|
||||
#ifdef __PARA
|
||||
!
|
||||
! The calculation of dbecsum is distributed across processors
|
||||
! (see addusdbec) - we sum over processors the contributions
|
||||
! coming from each slice of bands
|
||||
!
|
||||
call reduce (nhm * (nhm + 1) * nat * nspin * 3, dbecsum)
|
||||
#endif
|
||||
|
||||
if (doublegrid) then
|
||||
do is=1,nspin
|
||||
do ipol=1,3
|
||||
call cinterpolate (dvscfout(1,is,ipol), dvscfout(1,is,ipol), 1)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
call addusddense (dvscfout, dbecsum)
|
||||
!
|
||||
! dvscfout contains the (unsymmetrized) linear charge response
|
||||
! for the three polarizations - symmetrize it
|
||||
!
|
||||
#ifdef __PARA
|
||||
call poolreduce (2 * 3 * nrxx *nspin, dvscfout)
|
||||
call psyme (dvscfout)
|
||||
#else
|
||||
call syme (dvscfout)
|
||||
#endif
|
||||
!
|
||||
! save the symmetrized linear charge response to file
|
||||
! calculate the corresponding linear potential response
|
||||
!
|
||||
do ipol=1,3
|
||||
if (fildrho.ne.' ') call davcio_drho(dvscfout(1,1,ipol),lrdrho, &
|
||||
iudrho,ipol,+1)
|
||||
call dv_of_drho (0, dvscfout (1, 1, ipol), .false.)
|
||||
enddo
|
||||
!
|
||||
! mix the new potential with the old
|
||||
!
|
||||
call mix_potential (2 * 3 * nrxx *nspin, dvscfout, dvscfin, alpha_mix ( &
|
||||
kter), dr2, 3 * tr2_ph, iter, nmix_ph, flmixdpot, convt)
|
||||
if (doublegrid) then
|
||||
do is=1,nspin
|
||||
do ipol = 1, 3
|
||||
call cinterpolate (dvscfin(1,is,ipol),dvscfins(1,is,ipol),-1)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
call newdq(dvscfin,3)
|
||||
|
||||
averlt = DBLE (ltaver) / DBLE (lintercall)
|
||||
|
||||
tcpu = get_clock ('PHONON')
|
||||
WRITE( stdout, '(/,5x," iter # ",i3," total cpu time : ",f7.1, &
|
||||
& " secs av.it.: ",f5.1)') iter, tcpu, averlt
|
||||
dr2 = dr2 / 3
|
||||
WRITE( stdout, "(5x,' thresh=',e10.3, ' alpha_mix = ',f6.3, &
|
||||
& ' |ddv_scf|^2 = ',e10.3 )") thresh, alpha_mix (kter), dr2
|
||||
!
|
||||
CALL flush_unit( stdout )
|
||||
!
|
||||
call seqopn (iunrec, 'recover', 'unformatted', exst)
|
||||
!
|
||||
! irr: state of the calculation
|
||||
! irr=-20 Electric Field
|
||||
!
|
||||
irr = -20
|
||||
!
|
||||
write (iunrec) irr
|
||||
!
|
||||
! partially calculated results
|
||||
!
|
||||
write (iunrec) dyn, dyn00, epsilon, zstareu, zstarue, zstareu0, zstarue0
|
||||
!
|
||||
! info on current iteration (iter=0 if potential mixing not available)
|
||||
!
|
||||
if (reduce_io) then
|
||||
write (iunrec) 0, convt, dr2
|
||||
else
|
||||
write (iunrec) iter, convt, dr2
|
||||
end if
|
||||
write (iunrec) dvscfin
|
||||
if (okvan) write (iunrec) int3
|
||||
|
||||
close (unit = iunrec, status = 'keep')
|
||||
tcpu = get_clock ('PHONON')
|
||||
if (convt .or. tcpu > max_seconds) goto 155
|
||||
|
||||
enddo
|
||||
155 continue
|
||||
if (tcpu > max_seconds) then
|
||||
WRITE( stdout, "(/,5x,'Stopping for time limit ',2f10.0)") tcpu, &
|
||||
max_seconds
|
||||
call stop_ph (.false.)
|
||||
endif
|
||||
deallocate (eprec)
|
||||
deallocate (h_diag)
|
||||
deallocate (ps)
|
||||
deallocate (aux1)
|
||||
deallocate (auxg)
|
||||
deallocate (dbecsum)
|
||||
deallocate (dvscfout)
|
||||
if (doublegrid) deallocate (dvscfins)
|
||||
deallocate (dvscfin)
|
||||
|
||||
call stop_clock ('solve_e')
|
||||
return
|
||||
end subroutine solve_e_fpol
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
|
||||
This example illustrates how to use pw.x and ph.x to calculate
|
||||
dynamic polarizability of methane molecules (experiment stage)
|
||||
|
||||
The calculation proceeds as follows
|
||||
|
||||
1) make a self-consistent calculation (input=ch4.scf.in,
|
||||
output=ch4.scf.out)
|
||||
|
||||
2) make a (imaginary) frequency dependent polarizability calculation
|
||||
(input=ch4.fpol.in, output=ch4.fpol.out).
|
||||
|
|
@ -0,0 +1,18 @@
|
|||
|
||||
&inputph
|
||||
tr2_ph=1.0d-14,
|
||||
prefix='ch4',
|
||||
epsil=.true.,
|
||||
trans=.false.,
|
||||
fpol=.true.,
|
||||
amass(1)=12.0107,
|
||||
amass(2)=1.00794,
|
||||
outdir='/home/degironc/tmp/',
|
||||
fildyn='ch4.dynG',
|
||||
/
|
||||
0.0 0.0 0.0
|
||||
|
||||
FREQUENCIES
|
||||
2
|
||||
0.0d0
|
||||
1.5d0
|
||||
|
|
@ -0,0 +1,224 @@
|
|||
|
||||
Program PHONON v.3.1 starts ...
|
||||
Today is 30Mar2006 at 11: 7:29
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 4801
|
||||
nelec = 8.00 nkb = 1 ngl = 368
|
||||
|
||||
|
||||
|
||||
crystal is
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 10.3935 a.u.
|
||||
unit-cell volume = 1122.7530 (a.u.)^3
|
||||
number of atoms/cell = 5
|
||||
number of atomic types = 2
|
||||
kinetic-energy cut-off = 40.0000 Ry
|
||||
charge density cut-off = 160.0000 Ry
|
||||
convergence threshold = 1.0E-14
|
||||
beta = 0.7000
|
||||
number of iterations used = 4
|
||||
|
||||
celldm(1)= 10.39349 celldm(2)= 0.00000 celldm(3)= 0.00000
|
||||
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.0000 0.0000 0.0000 )
|
||||
a(2) = ( 0.0000 1.0000 0.0000 )
|
||||
a(3) = ( 0.0000 0.0000 1.0000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.0000 0.0000 0.0000 )
|
||||
b(2) = ( 0.0000 1.0000 0.0000 )
|
||||
b(3) = ( 0.0000 0.0000 1.0000 )
|
||||
|
||||
|
||||
Atoms inside the unit cell:
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom mass positions (a_0 units)
|
||||
1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 H 1.0079 tau( 2) = ( 0.11507 0.11507 0.11507 )
|
||||
3 H 1.0079 tau( 3) = ( 0.11507 -0.11507 -0.11507 )
|
||||
4 H 1.0079 tau( 4) = ( -0.11507 -0.11507 0.11507 )
|
||||
5 H 1.0079 tau( 5) = ( -0.11507 0.11507 -0.11507 )
|
||||
|
||||
Computing dynamical matrix for
|
||||
q = ( 0.00000 0.00000 0.00000 )
|
||||
|
||||
25 Sym.Ops. (with q -> -q+G )
|
||||
|
||||
|
||||
G cutoff = 437.8074 ( 38401 G-vectors) FFT grid: ( 45, 45, 45)
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
pseudo 1 is C zval = 4.0 lmax= 0 lloc= 0
|
||||
(in numerical form: 269 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
pseudo 2 is H zval = 1.0 lmax=-1 lloc= 0
|
||||
(in numerical form: 131 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
|
||||
Atomic displacements:
|
||||
There are 6 irreducible representations
|
||||
|
||||
Representation 1 3 modes - To be done
|
||||
|
||||
Representation 2 1 modes - To be done
|
||||
|
||||
Representation 3 3 modes - To be done
|
||||
|
||||
Representation 4 3 modes - To be done
|
||||
|
||||
Representation 5 2 modes - To be done
|
||||
|
||||
Representation 6 3 modes - To be done
|
||||
PHONON : 3.74s CPU time
|
||||
|
||||
|
||||
Frequency Dependent Polarizability Calculation
|
||||
|
||||
|
||||
iter # 1 total cpu time : 25.9 secs av.it.: 5.0
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.501E-08
|
||||
|
||||
iter # 2 total cpu time : 54.9 secs av.it.: 12.0
|
||||
thresh= 0.708E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.443E-10
|
||||
|
||||
iter # 3 total cpu time : 83.8 secs av.it.: 12.0
|
||||
thresh= 0.666E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-11
|
||||
|
||||
iter # 4 total cpu time : 111.7 secs av.it.: 12.0
|
||||
thresh= 0.125E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.532E-14
|
||||
|
||||
Polarizability in cartesian axis at frequency 1.50
|
||||
|
||||
( 6.897088501 0.000000000 0.000000000 )
|
||||
( 0.000000000 6.897088501 0.000000000 )
|
||||
( 0.000000000 0.000000000 6.897088501 )
|
||||
|
||||
iter # 1 total cpu time : 128.0 secs av.it.: 7.0
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-07
|
||||
|
||||
iter # 2 total cpu time : 161.1 secs av.it.: 14.0
|
||||
thresh= 0.194E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-08
|
||||
|
||||
iter # 3 total cpu time : 194.5 secs av.it.: 14.0
|
||||
thresh= 0.614E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.266E-09
|
||||
|
||||
iter # 4 total cpu time : 224.1 secs av.it.: 12.7
|
||||
thresh= 0.163E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.380E-12
|
||||
|
||||
iter # 5 total cpu time : 263.6 secs av.it.: 17.0
|
||||
thresh= 0.616E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.566E-14
|
||||
|
||||
Polarizability in cartesian axis at frequency 0.00
|
||||
|
||||
( 20.676031018 0.000000000 0.000000000 )
|
||||
( 0.000000000 20.676031018 0.000000000 )
|
||||
( 0.000000000 0.000000000 20.676031018 )
|
||||
|
||||
End of Frequency Dependent Polarizability Calculation
|
||||
|
||||
Electric Fields Calculation
|
||||
|
||||
iter # 1 total cpu time : 269.5 secs av.it.: 6.0
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-07
|
||||
|
||||
iter # 2 total cpu time : 278.4 secs av.it.: 11.0
|
||||
thresh= 0.194E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.351E-08
|
||||
|
||||
iter # 3 total cpu time : 287.2 secs av.it.: 10.0
|
||||
thresh= 0.592E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.239E-09
|
||||
|
||||
iter # 4 total cpu time : 295.7 secs av.it.: 10.0
|
||||
thresh= 0.155E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.514E-12
|
||||
|
||||
iter # 5 total cpu time : 304.9 secs av.it.: 11.0
|
||||
thresh= 0.717E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.267E-14
|
||||
|
||||
End of electric fields calculation
|
||||
|
||||
Dielectric constant in cartesian axis
|
||||
|
||||
( 1.250761817 0.000000000 0.000000000 )
|
||||
( 0.000000000 1.250761817 0.000000000 )
|
||||
( 0.000000000 0.000000000 1.250761817 )
|
||||
|
||||
Effective charges E-U in cartesian axis
|
||||
|
||||
atom 1
|
||||
( -0.13189 0.00000 0.00000 )
|
||||
( 0.00000 -0.13189 0.00000 )
|
||||
( 0.00000 0.00000 -0.13189 )
|
||||
atom 2
|
||||
( -0.01633 -0.08471 -0.08471 )
|
||||
( -0.08471 -0.01633 -0.08471 )
|
||||
( -0.08471 -0.08471 -0.01633 )
|
||||
atom 3
|
||||
( -0.01633 0.08471 0.08471 )
|
||||
( 0.08471 -0.01633 -0.08471 )
|
||||
( 0.08471 -0.08471 -0.01633 )
|
||||
atom 4
|
||||
( -0.01633 -0.08471 0.08471 )
|
||||
( -0.08471 -0.01633 0.08471 )
|
||||
( 0.08471 0.08471 -0.01633 )
|
||||
atom 5
|
||||
( -0.01633 0.08471 -0.08471 )
|
||||
( 0.08471 -0.01633 0.08471 )
|
||||
( -0.08471 0.08471 -0.01633 )
|
||||
|
||||
PHONON : 5m 8.01s CPU time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.04s CPU
|
||||
phq_init : 0.95s CPU
|
||||
|
||||
phq_init : 0.95s CPU
|
||||
init_vloc : 0.02s CPU ( 2 calls, 0.008 s avg)
|
||||
init_us_1 : 0.01s CPU
|
||||
|
||||
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
|
||||
solve_e : 301.12s CPU ( 3 calls, 100.373 s avg)
|
||||
dielec : 0.01s CPU
|
||||
zstar_eu : 3.10s CPU
|
||||
|
||||
|
||||
|
||||
|
||||
dvqpsi_us : 3.03s CPU ( 15 calls, 0.202 s avg)
|
||||
cgsolve : 37.41s CPU ( 18 calls, 2.079 s avg)
|
||||
incdrhoscf : 7.61s CPU ( 42 calls, 0.181 s avg)
|
||||
dv_of_drho : 3.87s CPU ( 42 calls, 0.092 s avg)
|
||||
mix_pot : 2.22s CPU ( 14 calls, 0.159 s avg)
|
||||
|
||||
dvqpsi_us : 3.03s CPU ( 15 calls, 0.202 s avg)
|
||||
dvqpsi_us_on : 0.00s CPU ( 15 calls, 0.000 s avg)
|
||||
|
||||
cgsolve : 37.41s CPU ( 18 calls, 2.079 s avg)
|
||||
ch_psi : 259.37s CPU ( 6375 calls, 0.041 s avg)
|
||||
|
||||
ch_psi : 259.37s CPU ( 6375 calls, 0.041 s avg)
|
||||
h_psiq : 251.66s CPU ( 6375 calls, 0.039 s avg)
|
||||
last : 6.57s CPU ( 6375 calls, 0.001 s avg)
|
||||
|
||||
h_psiq : 251.66s CPU ( 6375 calls, 0.039 s avg)
|
||||
firstfft : 110.38s CPU ( 6999 calls, 0.016 s avg)
|
||||
secondfft : 115.11s CPU ( 6999 calls, 0.016 s avg)
|
||||
add_vuspsi : 1.19s CPU ( 6375 calls, 0.000 s avg)
|
||||
|
||||
incdrhoscf : 7.61s CPU ( 42 calls, 0.181 s avg)
|
||||
|
||||
|
||||
General routines
|
||||
ccalbec : 1.08s CPU ( 12802 calls, 0.000 s avg)
|
||||
cft3 : 3.16s CPU ( 129 calls, 0.024 s avg)
|
||||
cft3s : 215.30s CPU ( 14733 calls, 0.015 s avg)
|
||||
davcio : 1.12s CPU ( 267 calls, 0.004 s avg)
|
||||
|
||||
|
|
@ -0,0 +1,27 @@
|
|||
&control
|
||||
calculation='relax'
|
||||
prefix='ch4',
|
||||
restart_mode='from_scratch',
|
||||
pseudo_dir = '/home/degironc/E2/espresso/pseudo/',
|
||||
outdir='/home/degironc/tmp/'
|
||||
/
|
||||
&system
|
||||
ibrav= 1, celldm(1) = 10.39349, nat= 5, ntyp= 2,
|
||||
ecutwfc = 40
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
&ions
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
C 12.0107 C.pz-vbc.UPF
|
||||
H 1.00794 H.vbc.UPF
|
||||
ATOMIC_POSITIONS
|
||||
C 0.00 0.00 0.00
|
||||
H .11547 .11547 .11547
|
||||
H .11547 -.11547 -.11547
|
||||
H -.11547 -.11547 .11547
|
||||
H -.11547 .11547 -.11547
|
||||
K_POINTS
|
||||
1
|
||||
0.00 0.00 0.00 1.0
|
||||
|
|
@ -0,0 +1,638 @@
|
|||
|
||||
Program PWSCF v.3.1 starts ...
|
||||
Today is 30Mar2006 at 11: 7: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 10.3935 a.u.
|
||||
unit-cell volume = 1122.7530 (a.u.)^3
|
||||
number of atoms/cell = 5
|
||||
number of atomic types = 2
|
||||
kinetic-energy cutoff = 40.0000 Ry
|
||||
charge density cutoff = 160.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
nstep = 50
|
||||
|
||||
celldm(1)= 10.393490 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PSEUDO 1 is C zval = 4.0 lmax= 0 lloc= 0
|
||||
(in numerical form: 269 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
PSEUDO 2 is H zval = 1.0 lmax=-1 lloc= 0
|
||||
(in numerical form: 131 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
C 4.00 12.01070 C ( 1.00)
|
||||
H 1.00 1.00794 H ( 1.00)
|
||||
|
||||
24 Sym.Ops. (no inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 H tau( 2) = ( 0.1154700 0.1154700 0.1154700 )
|
||||
3 H tau( 3) = ( 0.1154700 -0.1154700 -0.1154700 )
|
||||
4 H tau( 4) = ( -0.1154700 -0.1154700 0.1154700 )
|
||||
5 H tau( 5) = ( -0.1154700 0.1154700 -0.1154700 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
G cutoff = 437.8074 ( 38401 G-vectors) FFT grid: ( 45, 45, 45)
|
||||
|
||||
nbndx = 16 nbnd = 4 natomwfc = 8 npwx = 4801
|
||||
nelec = 8.00 nkb = 1 ngl = 368
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99987, renormalised to 8.00000
|
||||
|
||||
negative rho (up, down): 0.675E-04 0.000E+00
|
||||
Starting wfc are atomic
|
||||
|
||||
total cpu time spent up to now is 1.02 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.173E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.10 secs
|
||||
|
||||
total energy = -15.72288615 ryd
|
||||
estimated scf accuracy < 0.74064558 ryd
|
||||
|
||||
iteration # 2 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.26E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.118E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.03 secs
|
||||
|
||||
total energy = -15.90098377 ryd
|
||||
estimated scf accuracy < 0.28634295 ryd
|
||||
|
||||
iteration # 3 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.58E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.291E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.82 secs
|
||||
|
||||
total energy = -15.95835437 ryd
|
||||
estimated scf accuracy < 0.00606517 ryd
|
||||
|
||||
iteration # 4 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.58E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 4.61 secs
|
||||
|
||||
total energy = -15.96003631 ryd
|
||||
estimated scf accuracy < 0.00108577 ryd
|
||||
|
||||
iteration # 5 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.36E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.37 secs
|
||||
|
||||
total energy = -15.96011054 ryd
|
||||
estimated scf accuracy < 0.00016160 ryd
|
||||
|
||||
iteration # 6 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.02E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.14 secs
|
||||
|
||||
total energy = -15.96010977 ryd
|
||||
estimated scf accuracy < 0.00002006 ryd
|
||||
|
||||
iteration # 7 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.51E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 6.80 secs
|
||||
|
||||
total energy = -15.96010995 ryd
|
||||
estimated scf accuracy < 0.00000108 ryd
|
||||
|
||||
iteration # 8 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.35E-08, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 7.64 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev):
|
||||
|
||||
-15.8469 -8.3285 -8.3285 -8.3285
|
||||
|
||||
! total energy = -15.96011029 ryd
|
||||
estimated scf accuracy < 0.00000034 ryd
|
||||
|
||||
band energy sum = -6.00220936 ryd
|
||||
one-electron contribution = -25.55945944 ryd
|
||||
hartree contribution = 13.80085130 ryd
|
||||
xc contribution = -6.15429025 ryd
|
||||
ewald contribution = 1.95278810 ryd
|
||||
|
||||
convergence has been achieved
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = -0.00282555 -0.00282555 -0.00282555
|
||||
atom 3 type 2 force = -0.00282555 0.00282555 0.00282555
|
||||
atom 4 type 2 force = 0.00282555 0.00282555 -0.00282555
|
||||
atom 5 type 2 force = 0.00282555 -0.00282555 0.00282555
|
||||
|
||||
Total force = 0.009788 Total SCF correction = 0.000337
|
||||
|
||||
Writing output data file ch4.save
|
||||
|
||||
BFGS Geometry Optimization
|
||||
|
||||
number of scf cycles = 1
|
||||
number of bfgs steps = 0
|
||||
|
||||
energy new = -15.9601102885 ryd
|
||||
|
||||
new trust radius = 0.2000000000 bohr
|
||||
new conv_thr = 0.0000010000
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (alat)
|
||||
C 0.000000000 0.000000000 0.000000000
|
||||
H 0.109915078 0.109915078 0.109915078
|
||||
H 0.109915078 -0.109915078 -0.109915078
|
||||
H -0.109915078 -0.109915078 0.109915078
|
||||
H -0.109915078 0.109915078 -0.109915078
|
||||
|
||||
|
||||
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
negative rho (up, down): 0.309E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.72 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-05, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 0.357E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.80 secs
|
||||
|
||||
total energy = -15.94088268 ryd
|
||||
estimated scf accuracy < 0.01703223 ryd
|
||||
|
||||
iteration # 2 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.13E-04, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.750E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 10.57 secs
|
||||
|
||||
total energy = -15.94580557 ryd
|
||||
estimated scf accuracy < 0.00678777 ryd
|
||||
|
||||
iteration # 3 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.48E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.109E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 11.36 secs
|
||||
|
||||
total energy = -15.94715945 ryd
|
||||
estimated scf accuracy < 0.00002637 ryd
|
||||
|
||||
iteration # 4 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.30E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 12.13 secs
|
||||
|
||||
total energy = -15.94716924 ryd
|
||||
estimated scf accuracy < 0.00000356 ryd
|
||||
|
||||
iteration # 5 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.45E-08, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 12.70 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev):
|
||||
|
||||
-16.2733 -8.5778 -8.5778 -8.5778
|
||||
|
||||
! total energy = -15.94716893 ryd
|
||||
estimated scf accuracy < 0.00000088 ryd
|
||||
|
||||
band energy sum = -6.17483393 ryd
|
||||
one-electron contribution = -27.08573895 ryd
|
||||
hartree contribution = 14.56966398 ryd
|
||||
xc contribution = -6.29594765 ryd
|
||||
ewald contribution = 2.86485369 ryd
|
||||
|
||||
convergence has been achieved
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.04240942 0.04240942 0.04240942
|
||||
atom 3 type 2 force = 0.04240942 -0.04240942 -0.04240942
|
||||
atom 4 type 2 force = -0.04240942 -0.04240942 0.04240942
|
||||
atom 5 type 2 force = -0.04240942 0.04240942 -0.04240942
|
||||
|
||||
Total force = 0.146911 Total SCF correction = 0.000249
|
||||
|
||||
Writing output data file ch4.save
|
||||
|
||||
number of scf cycles = 2
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -15.9601102885 ryd
|
||||
energy new = -15.9471689318 ryd
|
||||
|
||||
CASE: energy_new > energy_old
|
||||
|
||||
new trust radius = 0.0430632405 bohr
|
||||
new conv_thr = 0.0000010000
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (alat)
|
||||
C 0.000000000 0.000000000 0.000000000
|
||||
H 0.114273935 0.114273935 0.114273935
|
||||
H 0.114273935 -0.114273935 -0.114273935
|
||||
H -0.114273935 -0.114273935 0.114273935
|
||||
H -0.114273935 0.114273935 -0.114273935
|
||||
|
||||
|
||||
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
negative rho (up, down): 0.924E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 13.80 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-05, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 0.623E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 14.90 secs
|
||||
|
||||
total energy = -15.95540298 ryd
|
||||
estimated scf accuracy < 0.01169612 ryd
|
||||
|
||||
iteration # 2 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.46E-04, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.188E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 15.70 secs
|
||||
|
||||
total energy = -15.95880817 ryd
|
||||
estimated scf accuracy < 0.00550981 ryd
|
||||
|
||||
iteration # 3 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.89E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.143E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 16.48 secs
|
||||
|
||||
total energy = -15.95988257 ryd
|
||||
estimated scf accuracy < 0.00001737 ryd
|
||||
|
||||
iteration # 4 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.17E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 17.27 secs
|
||||
|
||||
total energy = -15.95988965 ryd
|
||||
estimated scf accuracy < 0.00000263 ryd
|
||||
|
||||
iteration # 5 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.28E-08, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 17.85 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev):
|
||||
|
||||
-15.9352 -8.3804 -8.3804 -8.3804
|
||||
|
||||
! total energy = -15.95988927 ryd
|
||||
estimated scf accuracy < 0.00000088 ryd
|
||||
|
||||
band energy sum = -6.03807100 ryd
|
||||
one-electron contribution = -25.87631405 ryd
|
||||
hartree contribution = 13.95881679 ryd
|
||||
xc contribution = -6.18355318 ryd
|
||||
ewald contribution = 2.14116117 ryd
|
||||
|
||||
convergence has been achieved
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.00582961 0.00582961 0.00582961
|
||||
atom 3 type 2 force = 0.00582961 -0.00582961 -0.00582961
|
||||
atom 4 type 2 force = -0.00582961 -0.00582961 0.00582961
|
||||
atom 5 type 2 force = -0.00582961 0.00582961 -0.00582961
|
||||
|
||||
Total force = 0.020194 Total SCF correction = 0.000275
|
||||
|
||||
Writing output data file ch4.save
|
||||
|
||||
number of scf cycles = 3
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -15.9601102885 ryd
|
||||
energy new = -15.9598892704 ryd
|
||||
|
||||
CASE: energy_new > energy_old
|
||||
|
||||
new trust radius = 0.0210561610 bohr
|
||||
new conv_thr = 0.0000010000
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (alat)
|
||||
C 0.000000000 0.000000000 0.000000000
|
||||
H 0.114885173 0.114885173 0.114885173
|
||||
H 0.114885173 -0.114885173 -0.114885173
|
||||
H -0.114885173 -0.114885173 0.114885173
|
||||
H -0.114885173 0.114885173 -0.114885173
|
||||
|
||||
|
||||
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
negative rho (up, down): 0.928E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 18.90 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.284E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 19.71 secs
|
||||
|
||||
total energy = -15.96010399 ryd
|
||||
estimated scf accuracy < 0.00015896 ryd
|
||||
|
||||
iteration # 2 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.99E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.664E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 20.50 secs
|
||||
|
||||
total energy = -15.96014953 ryd
|
||||
estimated scf accuracy < 0.00005020 ryd
|
||||
|
||||
iteration # 3 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.27E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 21.23 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev):
|
||||
|
||||
-15.8888 -8.3528 -8.3528 -8.3528
|
||||
|
||||
! total energy = -15.96016028 ryd
|
||||
estimated scf accuracy < 0.00000027 ryd
|
||||
|
||||
band energy sum = -6.01908683 ryd
|
||||
one-electron contribution = -25.71269796 ryd
|
||||
hartree contribution = 13.87630618 ryd
|
||||
xc contribution = -6.16813755 ryd
|
||||
ewald contribution = 2.04436905 ryd
|
||||
|
||||
convergence has been achieved
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.00135123 0.00135123 0.00135123
|
||||
atom 3 type 2 force = 0.00135123 -0.00135123 -0.00135123
|
||||
atom 4 type 2 force = -0.00135123 -0.00135123 0.00135123
|
||||
atom 5 type 2 force = -0.00135123 0.00135123 -0.00135123
|
||||
|
||||
Total force = 0.004681 Total SCF correction = 0.000214
|
||||
|
||||
Writing output data file ch4.save
|
||||
|
||||
number of scf cycles = 4
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -15.9601102885 ryd
|
||||
energy new = -15.9601602774 ryd
|
||||
|
||||
CASE: energy_new < energy_old
|
||||
|
||||
Wolfe conditions not satisfied
|
||||
|
||||
new trust radius = 0.0068118654 bohr
|
||||
new conv_thr = 0.0000001000
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (alat)
|
||||
C 0.000000000 0.000000000 0.000000000
|
||||
H 0.115074370 0.115074370 0.115074370
|
||||
H 0.115074370 -0.115074370 -0.115074370
|
||||
H -0.115074370 -0.115074370 0.115074370
|
||||
H -0.115074370 0.115074370 -0.115074370
|
||||
|
||||
|
||||
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
negative rho (up, down): 0.295E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 22.32 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-05, avg # of iterations = 1.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.63E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.145E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 23.56 secs
|
||||
|
||||
total energy = -15.96017204 ryd
|
||||
estimated scf accuracy < 0.00001706 ryd
|
||||
|
||||
iteration # 2 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.13E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 24.36 secs
|
||||
|
||||
total energy = -15.96017702 ryd
|
||||
estimated scf accuracy < 0.00000799 ryd
|
||||
|
||||
iteration # 3 ecut= 40.00 ryd beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.99E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 25.09 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev):
|
||||
|
||||
-15.8747 -8.3444 -8.3444 -8.3444
|
||||
|
||||
! total energy = -15.96017860 ryd
|
||||
estimated scf accuracy < 0.00000003 ryd
|
||||
|
||||
band energy sum = -6.01330807 ryd
|
||||
one-electron contribution = -25.66299890 ryd
|
||||
hartree contribution = 13.85187921 ryd
|
||||
xc contribution = -6.16369132 ryd
|
||||
ewald contribution = 2.01463241 ryd
|
||||
|
||||
convergence has been achieved
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.00000188 0.00000188 0.00000188
|
||||
atom 3 type 2 force = 0.00000188 -0.00000188 -0.00000188
|
||||
atom 4 type 2 force = -0.00000188 -0.00000188 0.00000188
|
||||
atom 5 type 2 force = -0.00000188 0.00000188 -0.00000188
|
||||
|
||||
Total force = 0.000007 Total SCF correction = 0.000023
|
||||
|
||||
Writing output data file ch4.save
|
||||
|
||||
bfgs converged in 5 scf cycles and 2 bfgs steps
|
||||
|
||||
End of BFGS Geometry Optimization
|
||||
|
||||
Final energy = -15.9601785970 ryd
|
||||
|
||||
Saving the approximate inverse hessian
|
||||
|
||||
|
||||
CELL_PARAMETERS (alat)
|
||||
1.000000000 0.000000000 0.000000000
|
||||
0.000000000 1.000000000 0.000000000
|
||||
0.000000000 0.000000000 1.000000000
|
||||
|
||||
ATOMIC_POSITIONS (alat)
|
||||
C 0.000000000 0.000000000 0.000000000
|
||||
H 0.115074370 0.115074370 0.115074370
|
||||
H 0.115074370 -0.115074370 -0.115074370
|
||||
H -0.115074370 -0.115074370 0.115074370
|
||||
H -0.115074370 0.115074370 -0.115074370
|
||||
|
||||
|
||||
|
||||
Writing output data file ch4.save
|
||||
|
||||
PWSCF : 26.53s CPU time
|
||||
|
||||
init_run : 1.00s CPU
|
||||
electrons : 19.76s CPU ( 5 calls, 3.951 s avg)
|
||||
forces : 0.98s CPU ( 5 calls, 0.197 s avg)
|
||||
|
||||
electrons : 19.76s CPU ( 5 calls, 3.951 s avg)
|
||||
c_bands : 11.60s CPU ( 25 calls, 0.464 s avg)
|
||||
sum_band : 2.87s CPU ( 25 calls, 0.115 s avg)
|
||||
v_of_rho : 3.11s CPU ( 29 calls, 0.107 s avg)
|
||||
mix_rho : 0.50s CPU ( 25 calls, 0.020 s avg)
|
||||
|
||||
c_bands : 11.60s CPU ( 25 calls, 0.464 s avg)
|
||||
init_us_2 : 0.09s CPU ( 51 calls, 0.002 s avg)
|
||||
cegterg : 11.54s CPU ( 25 calls, 0.462 s avg)
|
||||
|
||||
sum_band : 2.87s CPU ( 25 calls, 0.115 s avg)
|
||||
|
||||
wfcrot : 0.38s CPU
|
||||
cegterg : 11.54s CPU ( 25 calls, 0.462 s avg)
|
||||
h_psi : 11.00s CPU ( 77 calls, 0.143 s avg)
|
||||
g_psi : 0.09s CPU ( 51 calls, 0.002 s avg)
|
||||
overlap : 0.21s CPU ( 51 calls, 0.004 s avg)
|
||||
cdiaghg : 0.03s CPU ( 76 calls, 0.000 s avg)
|
||||
update : 0.18s CPU ( 51 calls, 0.004 s avg)
|
||||
last : 0.08s CPU ( 27 calls, 0.003 s avg)
|
||||
|
||||
h_psi : 11.00s CPU ( 77 calls, 0.143 s avg)
|
||||
init : 0.03s CPU ( 77 calls, 0.000 s avg)
|
||||
firstfft : 4.83s CPU ( 306 calls, 0.016 s avg)
|
||||
secondfft : 5.12s CPU ( 306 calls, 0.017 s avg)
|
||||
add_vuspsi : 0.03s CPU ( 77 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.04s CPU ( 82 calls, 0.001 s avg)
|
||||
cft3 : 3.97s CPU ( 131 calls, 0.030 s avg)
|
||||
cft3s : 10.25s CPU ( 712 calls, 0.014 s avg)
|
||||
davcio : 0.04s CPU ( 30 calls, 0.001 s avg)
|
||||
|
||||
|
|
@ -0,0 +1,149 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether ECHO has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x and ph.x to calculate dynamic"
|
||||
$ECHO "polarizability of methane molecule "
|
||||
|
||||
# set the needed environment variables
|
||||
. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x ph.x"
|
||||
PSEUDO_LIST="C.pz-vbc.UPF H.vbc.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
|
||||
# check for pseudopotentials
|
||||
for FILE in $PSEUDO_LIST ; do
|
||||
if test ! -r $PSEUDO_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running ph.x as: $PH_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# self-consistent calculation
|
||||
chbl=1.10 #C-H bond length in CH4
|
||||
bohr=0.529177
|
||||
n=5
|
||||
lc=$(echo "scale=5; $n * $chbl / $bohr" | bc) # latt. const. in a.u.
|
||||
pos=$(echo "scale=5; 1.0/$n/sqrt(3)" | bc )
|
||||
ecut=40
|
||||
#
|
||||
cat > ch4.scf.in << EOF
|
||||
&control
|
||||
calculation='relax'
|
||||
prefix='ch4',
|
||||
restart_mode='from_scratch',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav= 1, celldm(1) = $lc, nat= 5, ntyp= 2,
|
||||
ecutwfc = $ecut
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
&ions
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
C 12.0107 C.pz-vbc.UPF
|
||||
H 1.00794 H.vbc.UPF
|
||||
ATOMIC_POSITIONS
|
||||
C 0.00 0.00 0.00
|
||||
H $pos $pos $pos
|
||||
H $pos -$pos -$pos
|
||||
H -$pos -$pos $pos
|
||||
H -$pos $pos -$pos
|
||||
K_POINTS
|
||||
1
|
||||
0.00 0.00 0.00 1.0
|
||||
EOF
|
||||
#
|
||||
$ECHO " running the scf calculation...\c"
|
||||
$PW_COMMAND < ch4.scf.in > ch4.scf.out
|
||||
$ECHO " done"
|
||||
#
|
||||
# dynamic polarizability calculation
|
||||
#
|
||||
cat > ch4.fpol.in << EOF
|
||||
|
||||
&inputph
|
||||
tr2_ph=1.0d-14,
|
||||
prefix='ch4',
|
||||
epsil=.true.,
|
||||
trans=.false.,
|
||||
fpol=.true.,
|
||||
amass(1)=12.0107,
|
||||
amass(2)=1.00794,
|
||||
outdir='$TMP_DIR/',
|
||||
fildyn='ch4.dynG',
|
||||
/
|
||||
0.0 0.0 0.0
|
||||
|
||||
FREQUENCIES
|
||||
2
|
||||
0.0d0
|
||||
1.5d0
|
||||
EOF
|
||||
#
|
||||
$ECHO " running the dynamic polarizability calculation ...\c"
|
||||
$PH_COMMAND < ch4.fpol.in > ch4.fpol.out
|
||||
$ECHO " done"
|
||||
|
||||
|
|
@ -0,0 +1,525 @@
|
|||
<PP_INFO>
|
||||
Generated using ld1 code
|
||||
Author: P. Giannozzi Generation date: 1990
|
||||
Info: C LDA 2s2 2p2 VonBarth-Car, l=1 local
|
||||
0 The Pseudo was generated with a Non-Relativistic Calculation
|
||||
0.00000000000E+00 Local Potential cutoff radius
|
||||
nl pn l occ Rcut Rcut US E pseu
|
||||
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||||
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||||
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|
||||
-2.96284431665E+01 -2.96195290552E+01 -2.96097799777E+01 -2.95991181891E+01
|
||||
-2.95874587969E+01 -2.95747091224E+01 -2.95607680076E+01 -2.95455250658E+01
|
||||
-2.95288598702E+01 -2.95106410780E+01 -2.94907254849E+01 -2.94689570073E+01
|
||||
-2.94451655867E+01 -2.94191660146E+01 -2.93907566733E+01 -2.93597181900E+01
|
||||
-2.93258120033E+01 -2.92887788384E+01 -2.92483370943E+01 -2.92041811419E+01
|
||||
-2.91559795373E+01 -2.91033731569E+01 -2.90459732622E+01 -2.89833595069E+01
|
||||
-2.89150779038E+01 -2.88406387727E+01 -2.87595146990E+01 -2.86711385380E+01
|
||||
-2.85749015095E+01 -2.84701514398E+01 -2.83561912153E+01 -2.82322775312E+01
|
||||
-2.80976200300E+01 -2.79513809446E+01 -2.77926753801E+01 -2.76205723877E+01
|
||||
-2.74340970108E+01 -2.72322335051E+01 -2.70139299592E+01 -2.67781045684E+01
|
||||
-2.65236538364E+01 -2.62494629971E+01 -2.59544189625E+01 -2.56374261068E+01
|
||||
-2.52974251837E+01 -2.49334156482E+01 -2.45444815981E+01 -2.41298214709E+01
|
||||
-2.36887815042E+01 -2.32208928061E+01 -2.27259116571E+01 -2.22038623889E+01
|
||||
-2.16550818419E+01 -2.10802640029E+01 -2.04805029652E+01 -1.98573318636E+01
|
||||
-1.92127549344E+01 -1.85492693831E+01 -1.78698733791E+01 -1.71780562968E+01
|
||||
-1.64777674065E+01 -1.57733596623E+01 -1.50695061691E+01 -1.43710883999E+01
|
||||
-1.36830573315E+01 -1.30102713364E+01 -1.23573177725E+01 -1.17283284789E+01
|
||||
-1.11268023961E+01 -1.05554507350E+01 -1.00160808847E+01 -9.50953398522E+00
|
||||
-9.03568737431E+00 -8.59352689059E+00 -8.18128576655E+00 -7.79663764757E+00
|
||||
-7.43692277738E+00 -7.09938050338E+00 -6.78135969854E+00 -6.48048242196E+00
|
||||
-6.19474483595E+00 -5.92255131515E+00 -5.66268995596E+00 -5.41426716178E+00
|
||||
-5.17662327195E+00 -4.94924963820E+00 -4.73172139457E+00 -4.52365205933E+00
|
||||
-4.32466891129E+00 -4.13440371905E+00 -3.95249226997E+00 -3.77857735393E+00
|
||||
-3.61231199438E+00 -3.45336163328E+00 -3.30140514752E+00 -3.15613503599E+00
|
||||
-3.01725715251E+00 -2.88449024086E+00 -2.75756540678E+00 -2.63622558490E+00
|
||||
-2.52022502071E+00 -2.40932877345E+00 -2.30331224032E+00 -2.20196070163E+00
|
||||
-2.10506888585E+00 -2.01244055396E+00 -1.92388810192E+00 -1.83923218077E+00
|
||||
-1.75830133332E+00 -1.68093164696E+00 -1.60696642162E+00 -1.53625585246E+00
|
||||
-1.46865672641E+00 -1.40403213212E+00 -1.34225118272E+00 -1.28318875067E+00
|
||||
-1.22672521436E+00 -1.17274621582E+00 -1.12114242916E+00 -1.07180933905E+00
|
||||
-1.02464702914E+00 -9.79559979624E-01 -9.36456873825E-01 -8.95250413222E-01
|
||||
-8.55857140650E-01 -8.18197271270E-01 -7.82194530977E-01 -7.47776001918E-01
|
||||
-7.14871974809E-01 -6.83415807750E-01 -6.53343791254E-01 -6.24595019210E-01
|
||||
-5.97111265530E-01 -5.70836866221E-01 -5.45718606645E-01 -5.21705613742E-01
|
||||
-4.98749252996E-01 -4.76803029930E-01 -4.55822495944E-01 -4.35765158285E-01
|
||||
-4.16590393991E-01 -3.98259367611E-01 -3.80734952553E-01 -3.63981655886E-01
|
||||
-3.47965546461E-01 -3.32654186181E-01 -3.18016564310E-01 -3.04023034662E-01
|
||||
-2.90645255556E-01 -2.77856132418E-01 -2.65629762904E-01 -2.53941384436E-01
|
||||
-2.42767324054E-01 -2.32084950467E-01 -2.21872628218E-01 -2.12109673864E-01
|
||||
-2.02776314086E-01 -1.93853645642E-01 -1.85323597078E-01 -1.77168892131E-01
|
||||
-1.69373014736E-01 -1.61920175578E-01 -1.54795280111E-01 -1.47983897985E-01
|
||||
-1.41472233826E-01 -1.35247099287E-01 -1.29295886344E-01 -1.23606541756E-01
|
||||
-1.18167542657E-01 -1.12967873214E-01 -1.07997002321E-01 -1.03244862264E-01
|
||||
-9.87018283368E-02 -9.43586993423E-02 -9.02066789603E-02 -8.62373579305E-02
|
||||
-8.24426970215E-02
|
||||
</PP_LOCAL>
|
||||
|
||||
|
||||
<PP_NONLOCAL>
|
||||
<PP_BETA>
|
||||
1 0 Beta L
|
||||
219
|
||||
1.09119164250E-02 1.14141682567E-02 1.19395372411E-02 1.24890883887E-02
|
||||
1.30639335918E-02 1.36652383221E-02 1.42942192368E-02 1.49521508762E-02
|
||||
1.56403651833E-02 1.63602567647E-02 1.71132833675E-02 1.79009697042E-02
|
||||
1.87249117559E-02 1.95867777263E-02 2.04883128226E-02 2.14313440354E-02
|
||||
2.24177801346E-02 2.34496197971E-02 2.45289520792E-02 2.56579635859E-02
|
||||
2.68389403770E-02 2.80742741769E-02 2.93664671488E-02 3.07181361880E-02
|
||||
3.21320186492E-02 3.36109780717E-02 3.51580094237E-02 3.67762457792E-02
|
||||
3.84689649919E-02 4.02395939732E-02 4.20917191858E-02 4.40290918706E-02
|
||||
4.60556342237E-02 4.81754522666E-02 5.03928338776E-02 5.27122740862E-02
|
||||
5.51384716514E-02 5.76763304148E-02 6.03309974813E-02 6.31078487573E-02
|
||||
6.60125031801E-02 6.90508417131E-02 7.22290167528E-02 7.55534662947E-02
|
||||
7.90309185058E-02 8.26684106172E-02 8.64733125671E-02 9.04533266809E-02
|
||||
9.46165064431E-02 9.89712799992E-02 1.03526459246E-01 1.08291272770E-01
|
||||
1.13275355656E-01 1.18488796603E-01 1.23942141893E-01 1.29646437497E-01
|
||||
1.35613213655E-01 1.41854545825E-01 1.48383058059E-01 1.55211954874E-01
|
||||
1.62355048099E-01 1.69826778680E-01 1.77642257306E-01 1.85817275986E-01
|
||||
1.94368367049E-01 2.03312794737E-01 2.12668641907E-01 2.22454795713E-01
|
||||
2.32691018669E-01 2.43397975881E-01 2.54597270950E-01 2.66311495169E-01
|
||||
2.78564270758E-01 2.91380292739E-01 3.04785383599E-01 3.18806536603E-01
|
||||
3.33471966638E-01 3.48811177823E-01 3.64854990224E-01 3.81635639943E-01
|
||||
3.99186794490E-01 4.17543654874E-01 4.36742981469E-01 4.56823200530E-01
|
||||
4.77824437834E-01 4.99788612210E-01 5.22759511567E-01 5.46782855048E-01
|
||||
5.71906344793E-01 5.98179810565E-01 6.25655197729E-01 6.54386777629E-01
|
||||
6.84431054295E-01 7.15847078689E-01 7.48696311060E-01 7.83042741609E-01
|
||||
8.18953122070E-01 8.56496781721E-01 8.95746066180E-01 9.36775970383E-01
|
||||
9.79664569977E-01 1.02449277469E+00 1.07134457739E+00 1.12030703095E+00
|
||||
1.17147003668E+00 1.22492668215E+00 1.28077288844E+00 1.33910733649E+00
|
||||
1.40003150700E+00 1.46364938723E+00 1.53006700548E+00 1.59939240875E+00
|
||||
1.67173497490E+00 1.74720489842E+00 1.82591247195E+00 1.90796715133E+00
|
||||
1.99347642841E+00 2.08254443362E+00 2.17527031529E+00 2.27174606928E+00
|
||||
2.37205402307E+00 2.47626388713E+00 2.58442905244E+00 2.69658211322E+00
|
||||
2.81272966021E+00 2.93284598230E+00 3.05686569645E+00 3.18467472687E+00
|
||||
3.31610011638E+00 3.45089805737E+00 3.58873964402E+00 3.72919488236E+00
|
||||
3.87171473869E+00 4.01560936397E+00 4.16002775495E+00 4.30393047489E+00
|
||||
4.44606476658E+00 4.58493808565E+00 4.71879127054E+00 4.84557496510E+00
|
||||
4.96293187144E+00 5.06818462457E+00 5.15833922433E+00 5.23010336647E+00
|
||||
5.27992998877E+00 5.30408959717E+00 5.29877811997E+00 5.26026736806E+00
|
||||
5.18509924185E+00 5.07032501099E+00 4.91378342041E+00 4.71440417631E+00
|
||||
4.47251535633E+00 4.19012251658E+00 3.87111916315E+00 3.52138354493E+00
|
||||
3.14871523455E+00 2.76257689930E+00 2.37362465447E+00 1.99304073912E+00
|
||||
1.63171975386E+00 1.29939594463E+00 1.00382759520E+00 7.50163583134E-01
|
||||
5.40600675885E-01 3.74396433541E-01 2.48238825614E-01 1.56904914202E-01
|
||||
9.40843674598E-02 5.32167425136E-02 2.82014768880E-02 1.38831641636E-02
|
||||
6.27743891557E-03 2.56461220912E-03 9.21317345749E-04 2.75433412799E-04
|
||||
5.83029321428E-05 1.16326157773E-06 -6.94000232033E-06 -4.55795263725E-06
|
||||
-1.99740477429E-06 -6.97140527485E-07 -2.03130279228E-07 -5.00983511413E-08
|
||||
-1.04600475256E-08 -1.83553171967E-09 -2.67484430064E-10 -3.18760278112E-11
|
||||
-3.05102136875E-12 -2.29888676828E-13 -1.33861922524E-14 -6.11328854205E-16
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
</PP_BETA>
|
||||
<PP_DIJ>
|
||||
1 Number of nonzero Dij
|
||||
1 1 1.16957606628E+00
|
||||
</PP_DIJ>
|
||||
</PP_NONLOCAL>
|
||||
|
||||
|
||||
<PP_PSWFC>
|
||||
2S 0 2.00 Wavefunction
|
||||
2.28061240000E-04 2.38558440000E-04 2.49538800000E-04 2.61024580000E-04
|
||||
2.73039020000E-04 2.85606480000E-04 2.98752390000E-04 3.12503390000E-04
|
||||
3.26887320000E-04 3.41933330000E-04 3.57671890000E-04 3.74134870000E-04
|
||||
3.91355630000E-04 4.09369040000E-04 4.28211580000E-04 4.47921440000E-04
|
||||
4.68538520000E-04 4.90104600000E-04 5.12663350000E-04 5.36260480000E-04
|
||||
5.60943780000E-04 5.86763250000E-04 6.13771200000E-04 6.42022340000E-04
|
||||
6.71573900000E-04 7.02485750000E-04 7.34820510000E-04 7.68643690000E-04
|
||||
8.04023830000E-04 8.41032590000E-04 8.79744970000E-04 9.20239420000E-04
|
||||
9.62597970000E-04 1.00690650000E-03 1.05325470000E-03 1.10173660000E-03
|
||||
1.15245050000E-03 1.20549900000E-03 1.26098980000E-03 1.31903540000E-03
|
||||
1.37975340000E-03 1.44326690000E-03 1.50970470000E-03 1.57920160000E-03
|
||||
1.65189850000E-03 1.72794280000E-03 1.80748890000E-03 1.89069820000E-03
|
||||
1.97773950000E-03 2.06878950000E-03 2.16403300000E-03 2.26366360000E-03
|
||||
2.36788350000E-03 2.47690450000E-03 2.59094810000E-03 2.71024640000E-03
|
||||
2.83504180000E-03 2.96558830000E-03 3.10215160000E-03 3.24500980000E-03
|
||||
3.39445400000E-03 3.55078880000E-03 3.71433320000E-03 3.88542090000E-03
|
||||
4.06440160000E-03 4.25164090000E-03 4.44752220000E-03 4.65244650000E-03
|
||||
4.86683400000E-03 5.09112480000E-03 5.32577980000E-03 5.57128190000E-03
|
||||
5.82813710000E-03 6.09687560000E-03 6.37805320000E-03 6.67225250000E-03
|
||||
6.98008430000E-03 7.30218940000E-03 7.63923960000E-03 7.99194030000E-03
|
||||
8.36103140000E-03 8.74729010000E-03 9.15153220000E-03 9.57461520000E-03
|
||||
1.00174400000E-02 1.04809540000E-02 1.09661540000E-02 1.14740890000E-02
|
||||
1.20058630000E-02 1.25626400000E-02 1.31456460000E-02 1.37561760000E-02
|
||||
1.43955950000E-02 1.50653480000E-02 1.57669610000E-02 1.65020480000E-02
|
||||
1.72723210000E-02 1.80795920000E-02 1.89257890000E-02 1.98129560000E-02
|
||||
2.07432710000E-02 2.17190510000E-02 2.27427690000E-02 2.38170670000E-02
|
||||
2.49447670000E-02 2.61288960000E-02 2.73726990000E-02 2.86796610000E-02
|
||||
3.00535350000E-02 3.14983670000E-02 3.30185220000E-02 3.46187250000E-02
|
||||
3.63040940000E-02 3.80801840000E-02 3.99530350000E-02 4.19292250000E-02
|
||||
4.40159300000E-02 4.62209910000E-02 4.85529910000E-02 5.10213370000E-02
|
||||
5.36363540000E-02 5.64093920000E-02 5.93529420000E-02 6.24807640000E-02
|
||||
6.58080320000E-02 6.93514920000E-02 7.31296380000E-02 7.71628970000E-02
|
||||
8.14738390000E-02 8.60874020000E-02 9.10311230000E-02 9.63353900000E-02
|
||||
1.02033710000E-01 1.08162940000E-01 1.14763610000E-01 1.21880100000E-01
|
||||
1.29560890000E-01 1.37858740000E-01 1.46830770000E-01 1.56538460000E-01
|
||||
1.67047540000E-01 1.78427610000E-01 1.90751620000E-01 2.04094960000E-01
|
||||
2.18534240000E-01 2.34145590000E-01 2.51002410000E-01 2.69172570000E-01
|
||||
2.88714910000E-01 3.09675080000E-01 3.32080720000E-01 3.55936040000E-01
|
||||
3.81216000000E-01 4.07860320000E-01 4.35767680000E-01 4.64790660000E-01
|
||||
4.94731850000E-01 5.25341850000E-01 5.56319700000E-01 5.87316160000E-01
|
||||
6.17940180000E-01 6.47768460000E-01 6.76357740000E-01 7.03259030000E-01
|
||||
7.28032750000E-01 7.50263620000E-01 7.69573940000E-01 7.85634540000E-01
|
||||
7.98172620000E-01 8.06976450000E-01 8.11897290000E-01 8.12848980000E-01
|
||||
8.09806150000E-01 8.02801390000E-01 7.91922100000E-01 7.77307050000E-01
|
||||
7.59142580000E-01 7.37658640000E-01 7.13124220000E-01 6.85842340000E-01
|
||||
6.56144670000E-01 6.24385610000E-01 5.90936210000E-01 5.56177930000E-01
|
||||
5.20496240000E-01 4.84274450000E-01 4.47887530000E-01 4.11696340000E-01
|
||||
3.76042110000E-01 3.41241450000E-01 3.07581890000E-01 2.75318040000E-01
|
||||
2.44668500000E-01 2.15813570000E-01 1.88893830000E-01 1.64009610000E-01
|
||||
1.41221420000E-01 1.20551280000E-01 1.01984980000E-01 8.54750970000E-02
|
||||
7.09447920000E-02 5.82921310000E-02 4.73948360000E-02 3.81152710000E-02
|
||||
3.03054550000E-02 2.38119420000E-02 1.84803600000E-02 1.41594970000E-02
|
||||
1.07047720000E-02 7.98103950000E-03 5.86466740000E-03 4.24489950000E-03
|
||||
3.02452910000E-03 2.11996200000E-03 1.46075900000E-03 9.88770080000E-04
|
||||
6.56975680000E-04 4.28149640000E-04 2.73446490000E-04 1.71001470000E-04
|
||||
1.04611490000E-04 6.25449480000E-05 3.65088500000E-05 2.07842100000E-05
|
||||
1.15267480000E-05 6.21992080000E-06 3.26108620000E-06 1.65956250000E-06
|
||||
8.18667970000E-07 3.90913520000E-07 1.80412660000E-07 8.03596320000E-08
|
||||
3.45152480000E-08 1.43387890000E-08 5.93228830000E-09 2.35424230000E-09
|
||||
8.94471490000E-10 3.24711200000E-10 1.12391220000E-10 3.70099790000E-11
|
||||
1.15680410000E-11 3.42383290000E-12 9.57164160000E-13 2.52081250000E-13
|
||||
6.23708290000E-14 1.44564310000E-14 3.12948980000E-15 6.30743890000E-16
|
||||
1.17969830000E-16 2.04048250000E-17 3.25218780000E-18 4.75843400000E-19
|
||||
6.36631050000E-20 7.75635790000E-21 8.56845860000E-22 8.54407110000E-23
|
||||
7.65414440000E-24 6.12994000000E-25 4.36619470000E-26 2.75101980000E-27
|
||||
1.52467280000E-28 7.38903300000E-30 3.11203400000E-31 1.13172540000E-32
|
||||
3.52974210000E-34 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00
|
||||
2P 1 2.00 Wavefunction
|
||||
8.98957130000E-07 9.83615700000E-07 1.07624690000E-06 1.17760160000E-06
|
||||
1.28850130000E-06 1.40984480000E-06 1.54261580000E-06 1.68789030000E-06
|
||||
1.84684590000E-06 2.02077100000E-06 2.21107530000E-06 2.41930140000E-06
|
||||
2.64713680000E-06 2.89642840000E-06 3.16919680000E-06 3.46765280000E-06
|
||||
3.79421550000E-06 4.15153180000E-06 4.54249780000E-06 4.97028250000E-06
|
||||
5.43835320000E-06 5.95050370000E-06 6.51088500000E-06 7.12403930000E-06
|
||||
7.79493630000E-06 8.52901360000E-06 9.33222110000E-06 1.02110690000E-05
|
||||
1.11726800000E-05 1.22248480000E-05 1.33761020000E-05 1.46357710000E-05
|
||||
1.60140660000E-05 1.75221570000E-05 1.91722670000E-05 2.09777700000E-05
|
||||
2.29532980000E-05 2.51148630000E-05 2.74799830000E-05 3.00678260000E-05
|
||||
3.28993630000E-05 3.59975440000E-05 3.93874750000E-05 4.30966280000E-05
|
||||
4.71550620000E-05 5.15956640000E-05 5.64544190000E-05 6.17706980000E-05
|
||||
6.75875790000E-05 7.39521970000E-05 8.09161190000E-05 8.85357710000E-05
|
||||
9.68728870000E-05 1.05995010000E-04 1.15976040000E-04 1.26896840000E-04
|
||||
1.38845870000E-04 1.51919910000E-04 1.66224870000E-04 1.81876590000E-04
|
||||
1.99001830000E-04 2.17739260000E-04 2.38240600000E-04 2.60671830000E-04
|
||||
2.85214540000E-04 3.12067380000E-04 3.41447680000E-04 3.73593200000E-04
|
||||
4.08764000000E-04 4.47244620000E-04 4.89346260000E-04 5.35409390000E-04
|
||||
5.85806410000E-04 6.40944640000E-04 7.01269620000E-04 7.67268660000E-04
|
||||
8.39474740000E-04 9.18470730000E-04 1.00489410000E-03 1.09944200000E-03
|
||||
1.20287660000E-03 1.31603150000E-03 1.43981810000E-03 1.57523260000E-03
|
||||
1.72336440000E-03 1.88540410000E-03 2.06265320000E-03 2.25653400000E-03
|
||||
2.46860100000E-03 2.70055250000E-03 2.95424410000E-03 3.23170270000E-03
|
||||
3.53514210000E-03 3.86697990000E-03 4.22985560000E-03 4.62665040000E-03
|
||||
5.06050850000E-03 5.53486060000E-03 6.05344890000E-03 6.62035380000E-03
|
||||
7.24002350000E-03 7.91730500000E-03 8.65747810000E-03 9.46629150000E-03
|
||||
1.03500010000E-02 1.13154120000E-02 1.23699220000E-02 1.35215680000E-02
|
||||
1.47790740000E-02 1.61519070000E-02 1.76503260000E-02 1.92854410000E-02
|
||||
2.10692740000E-02 2.30148110000E-02 2.51360720000E-02 2.74481650000E-02
|
||||
2.99673510000E-02 3.27110970000E-02 3.56981350000E-02 3.89485130000E-02
|
||||
4.24836320000E-02 4.63262830000E-02 5.05006690000E-02 5.50324050000E-02
|
||||
5.99485040000E-02 6.52773380000E-02 7.10485660000E-02 7.72930280000E-02
|
||||
8.40425970000E-02 9.13299840000E-02 9.91884820000E-02 1.07651650000E-01
|
||||
1.16752930000E-01 1.26525160000E-01 1.37000060000E-01 1.48207520000E-01
|
||||
1.60174940000E-01 1.72926350000E-01 1.86481480000E-01 2.00854780000E-01
|
||||
2.16054300000E-01 2.32080610000E-01 2.48925590000E-01 2.66571320000E-01
|
||||
2.84989010000E-01 3.04138010000E-01 3.23965010000E-01 3.44403510000E-01
|
||||
3.65373510000E-01 3.86781650000E-01 4.08521720000E-01 4.30475570000E-01
|
||||
4.52514570000E-01 4.74501410000E-01 4.96292330000E-01 5.17739610000E-01
|
||||
5.38694190000E-01 5.59008350000E-01 5.78538110000E-01 5.97145370000E-01
|
||||
6.14699520000E-01 6.31078490000E-01 6.46169150000E-01 6.59867260000E-01
|
||||
6.72076870000E-01 6.82709610000E-01 6.91684020000E-01 6.98925100000E-01
|
||||
7.04364440000E-01 7.07940810000E-01 7.09601510000E-01 7.09304040000E-01
|
||||
7.07018090000E-01 7.02727520000E-01 6.96432030000E-01 6.88148310000E-01
|
||||
6.77910670000E-01 6.65771070000E-01 6.51798520000E-01 6.36078260000E-01
|
||||
6.18710530000E-01 5.99809270000E-01 5.79500700000E-01 5.57921850000E-01
|
||||
5.35219180000E-01 5.11547050000E-01 4.87066300000E-01 4.61942730000E-01
|
||||
4.36345600000E-01 4.10446070000E-01 3.84415550000E-01 3.58424000000E-01
|
||||
3.32638200000E-01 3.07219910000E-01 2.82323990000E-01 2.58096500000E-01
|
||||
2.34672880000E-01 2.12176130000E-01 1.90715170000E-01 1.70383370000E-01
|
||||
1.51257350000E-01 1.33396060000E-01 1.16840270000E-01 1.01612380000E-01
|
||||
8.77167280000E-02 7.51402570000E-02 6.38536040000E-02 5.38125840000E-02
|
||||
4.49599720000E-02 3.72275650000E-02 3.05384160000E-02 2.48091760000E-02
|
||||
1.99524460000E-02 1.58790590000E-02 1.25002080000E-02 9.72936010000E-03
|
||||
7.48388970000E-03 5.68641140000E-03 4.26577580000E-03 3.15773900000E-03
|
||||
2.30531370000E-03 1.65883430000E-03 1.17577310000E-03 8.20355700000E-04
|
||||
5.63023490000E-04 3.79794600000E-04 2.51580610000E-04 1.63573110000E-04
|
||||
1.04304180000E-04 6.51708470000E-05 3.98620180000E-05 2.38453890000E-05
|
||||
1.39376870000E-05 7.95469470000E-06 4.43428940000E-06 2.42381730000E-06
|
||||
1.32243450000E-06 7.01179730000E-07 3.60817550000E-07 1.79947130000E-07
|
||||
8.68499360000E-08 4.05042750000E-08 1.82241930000E-08 7.89749940000E-09
|
||||
3.29055730000E-09 1.31582470000E-09 5.04021790000E-10 1.84569310000E-10
|
||||
6.44800160000E-11 2.14437850000E-11 6.77329950000E-12 2.02716060000E-12
|
||||
5.73435020000E-13 1.52917770000E-13 3.83377820000E-14 9.01061930000E-15
|
||||
1.97946330000E-15 4.05184260000E-16 7.70291150000E-17 1.35542170000E-17
|
||||
2.19969820000E-18 3.28021010000E-19 4.47709660000E-20 5.57026670000E-21
|
||||
6.29053060000E-22 6.41936620000E-23 5.89200780000E-24 4.84038870000E-25
|
||||
3.54099120000E-26
|
||||
</PP_PSWFC>
|
||||
|
||||
|
||||
<PP_RHOATOM>
|
||||
1.04025474629E-07 1.13822193590E-07 1.24541542026E-07 1.36270436219E-07
|
||||
1.49103933356E-07 1.63146098161E-07 1.78510740388E-07 1.95322435470E-07
|
||||
2.13717461633E-07 2.33844971361E-07 2.55868139500E-07 2.79965507938E-07
|
||||
3.06332472932E-07 3.35182800416E-07 3.66750402109E-07 4.01291282055E-07
|
||||
4.39085481590E-07 4.80439508315E-07 5.25688689439E-07 5.75200012236E-07
|
||||
6.29375000012E-07 6.88653040090E-07 7.53514955146E-07 8.24486873990E-07
|
||||
9.02144528386E-07 9.87117946052E-07 1.08009654453E-06 1.18183477621E-06
|
||||
1.29315829597E-06 1.41497052870E-06 1.54826026469E-06 1.69410959183E-06
|
||||
1.85370260432E-06 2.02833545146E-06 2.21942607779E-06 2.42852720523E-06
|
||||
2.65733801768E-06 2.90771719069E-06 3.18170085034E-06 3.48151692123E-06
|
||||
3.80960362579E-06 4.16863033562E-06 4.56151930878E-06 4.99147002558E-06
|
||||
5.46198450835E-06 5.97689686523E-06 6.54040645010E-06 7.15711060523E-06
|
||||
7.83204322139E-06 8.57071784550E-06 9.37917248681E-06 1.02640229534E-05
|
||||
1.12325132516E-05 1.22925816885E-05 1.34529249975E-05 1.47230767134E-05
|
||||
1.61134803667E-05 1.76355872483E-05 1.93019505136E-05 2.11263353922E-05
|
||||
2.31238393729E-05 2.53110229751E-05 2.77060594082E-05 3.03288907462E-05
|
||||
3.32014153998E-05 3.63476727844E-05 3.97940804753E-05 4.35696606289E-05
|
||||
4.77063223825E-05 5.22391589586E-05 5.72067804805E-05 6.26516904483E-05
|
||||
6.86207024128E-05 7.51654042268E-05 8.23426834039E-05 9.02153092407E-05
|
||||
9.88525893484E-05 1.08331117031E-04 1.18735587637E-04 1.30159764940E-04
|
||||
1.42707516373E-04 1.56494046005E-04 1.71647235537E-04 1.88309227944E-04
|
||||
2.06638178018E-04 2.26810290741E-04 2.49022143550E-04 2.73493328146E-04
|
||||
3.00469474544E-04 3.30225815150E-04 3.63071133919E-04 3.99352560968E-04
|
||||
4.39460770142E-04 4.83836487816E-04 5.32977475145E-04 5.87446964236E-04
|
||||
6.47883638011E-04 7.15012657496E-04 7.89659465715E-04 8.72764619790E-04
|
||||
9.65402464120E-04 1.06880178961E-03 1.18437093768E-03 1.31372671049E-03
|
||||
1.45872784277E-03 1.62151550982E-03 1.80455924166E-03 2.01071151251E-03
|
||||
2.24327198859E-03 2.50606244681E-03 2.80351360594E-03 3.14076871038E-03
|
||||
3.52380309610E-03 3.95956387768E-03 4.45613424260E-03 5.02292334194E-03
|
||||
5.67088843944E-03 6.41279175193E-03 7.26349955505E-03 8.24032698836E-03
|
||||
9.36343491665E-03 1.06562880048E-02 1.21461785870E-02 1.38648229402E-02
|
||||
1.58490404151E-02 1.81415205980E-02 2.07916853693E-02 2.38566497017E-02
|
||||
2.74022891038E-02 3.15044135211E-02 3.62500406322E-02 4.17387702283E-02
|
||||
4.80842492799E-02 5.54156754049E-02 6.38794052405E-02 7.36404555211E-02
|
||||
8.48840712432E-02 9.78171094374E-02 1.12669234804E-01 1.29693864216E-01
|
||||
1.49168682337E-01 1.71395643097E-01 1.96700259779E-01 2.25430042688E-01
|
||||
2.57951899746E-01 2.94648172886E-01 3.35911075060E-01 3.82135300281E-01
|
||||
4.33708202132E-01 4.90997399899E-01 5.54335200615E-01 6.23999361875E-01
|
||||
7.00190149437E-01 7.83003257445E-01 8.72399095499E-01 9.68169322772E-01
|
||||
1.06990206749E+00 1.17694878946E+00 1.28839590666E+00 1.40304572942E+00
|
||||
1.51941113189E+00 1.63572807662E+00 1.74998872574E+00 1.85999612819E+00
|
||||
1.96343800852E+00 2.05797582216E+00 2.14134166530E+00 2.21143585170E+00
|
||||
2.26641759131E+00 2.30478236264E+00 2.32542302501E+00 2.32767137089E+00
|
||||
2.31132116033E+00 2.27663207830E+00 2.22431636976E+00 2.15550869307E+00
|
||||
2.07172066654E+00 1.97478277363E+00 1.86677492765E+00 1.74995053636E+00
|
||||
1.62665709580E+00 1.49925710071E+00 1.37005333118E+00 1.24122136105E+00
|
||||
1.11475181299E+00 9.92404254573E-01 8.75673640250E-01 7.65769924338E-01
|
||||
6.63610302265E-01 5.69823407153E-01 4.84763868276E-01 4.08535573851E-01
|
||||
3.41021693983E-01 2.81919140193E-01 2.30775428683E-01 1.87025910969E-01
|
||||
1.50029700149E-01 1.19102642503E-01 9.35464244275E-02 7.26729699594E-02
|
||||
5.58238988819E-02 4.23849627201E-02 3.17958383463E-02 2.35556993053E-02
|
||||
1.72252899476E-02 1.24261336077E-02 8.83761289904E-03 6.19257110410E-03
|
||||
4.27198245163E-03 2.89917717466E-03 1.93397835100E-03 1.26702877113E-03
|
||||
8.14495755319E-04 5.13277507214E-04 3.16778033799E-04 1.91276228453E-04
|
||||
1.12880444172E-04 6.50371734486E-05 3.65432323175E-05 2.00011141897E-05
|
||||
1.06508296385E-05 5.51128621075E-06 2.76755055762E-06 1.34683091582E-06
|
||||
6.34256632422E-07 2.88565251208E-07 1.26606876022E-07 5.35178329255E-08
|
||||
2.17600643654E-08 8.49478422416E-09 3.17802605552E-09 1.13721806846E-09
|
||||
3.88520620425E-10 1.26554746742E-10 3.93259153500E-11 1.17497916925E-11
|
||||
3.49766761374E-12 9.83306238400E-13 2.60378634040E-13 6.47619419300E-14
|
||||
1.50858230340E-14 3.28119261000E-15 6.64242422835E-16 1.24740993673E-16
|
||||
2.16555346969E-17 3.46278928268E-18 5.08075929609E-19 6.81316603885E-20
|
||||
8.31534492675E-21 9.19671830253E-22 9.17551722334E-23 8.21876019639E-24
|
||||
6.57655444325E-25 4.67676887635E-26 2.93957105736E-27 1.62382520339E-28
|
||||
7.83654991209E-30 3.28348569103E-31 1.18669691154E-32 3.67433596966E-34
|
||||
9.67734434217E-36 2.15195566003E-37 4.00887879315E-39 6.20557422183E-41
|
||||
7.91415504591E-43 8.24165248194E-45 6.94315118305E-47 4.68587255342E-49
|
||||
2.50772373570E-51
|
||||
</PP_RHOATOM>
|
||||
Loading…
Reference in New Issue