mirror of https://gitlab.com/QEF/q-e.git
Changes in TDDFPT related to recent extension of
turboEELS to USPP+SOC: 1) Minor changes here and there 2) Added example 17 testing the implementation of turboEELS+USPP+SOC 3) Modified Makefiles to remove dependencies of TDDFPT on PH routines (it was mistakenly introduced recently) 4) Removed the routine dveqpsi_us_only.f90 because it is not used anywhere (it is an analogue of lr_addus_dvpsi.f90) In the HP code added a check on the variable perturb_only_atom (only Hubbard atoms are allowed to be perturbed)
This commit is contained in:
Iurii Timrov
parent
3842a3f3a7
commit
4be767a828
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@ -81,6 +81,9 @@ SUBROUTINE hp_find_inequiv_sites()
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!
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IF (perturb_only_atom(na)) THEN
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!
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IF (.NOT.is_hubbard(nt)) CALL errore('hp_find_inequiv_sites', &
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& 'You are trying to perturb a non-Hubbard atom. Stopping...',1)
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!
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todo_atom(:) = .false.
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todo_atom(na) = .true.
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!
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001-2018 Quantum ESPRESSO group
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! Copyright (C) 2001-2019 Quantum ESPRESSO 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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@ -199,7 +199,7 @@ SUBROUTINE sm1_psi_nc()
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! Noncollinear case
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!
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USE uspp, ONLY : qq_so
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USE lrus, ONLY : bbnc_sm1
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USE lrus, ONLY : bbnc
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USE spin_orb, ONLY : lspinorb
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!
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IMPLICIT NONE
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@ -250,7 +250,7 @@ SUBROUTINE sm1_psi_nc()
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! Step 1 : calculate the product
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! ps = lambda * <beta|psi>
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!
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CALL ZGEMM( 'N', 'N', nkb*npol, m, nkb*npol, (1.D0, 0.D0), bbnc_sm1(1,1,ik), &
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CALL ZGEMM( 'N', 'N', nkb*npol, m, nkb*npol, (1.D0, 0.D0), bbnc(1,1,ik), &
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nkb*npol, becp%nc, nkb*npol, (1.D0, 0.D0), ps, nkb*npol )
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!
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! Step 2 : |spsi> = S^{-1} * |psi> = |psi> + ps * |beta>
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@ -273,7 +273,7 @@ SUBROUTINE lr_sm1_initialize()
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!
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USE kinds, ONLY : DP
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USE control_flags, ONLY : gamma_only
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USE lrus, ONLY : bbg,bbk, bbnc_sm1
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USE lrus, ONLY : bbg, bbk, bbnc
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USE klist, ONLY : xk, ngk, igk_k
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USE qpoint, ONLY : nksq, ikks, ikqs
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USE wvfct, ONLY : npwx
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@ -291,7 +291,13 @@ IMPLICIT NONE
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INTEGER :: ik1, ikk, ikq, npw, npwq, na, nt, ikb, jkb, ijkb0, ih, jh, ii, &
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ipol, jpol, kpol, ijs, iis, ikbs, jkbs, iks, kjs
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REAL(DP), ALLOCATABLE :: psr(:,:)
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COMPLEX(DP), ALLOCATABLE :: ps(:,:), bbnc_nc(:,:)
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COMPLEX(DP), ALLOCATABLE :: ps(:,:), &
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bbnc_aux(:,:) ! auxiliary array
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CALL start_clock( 'lr_sm1_initialize' )
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! Use the arrays bbg and bbk temporarily as a work space
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! in order to save the memory.
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IF (gamma_only) THEN
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bbg = 0.0d0
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@ -299,8 +305,8 @@ IF (gamma_only) THEN
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psr(:,:) = (0.d0,0.d0)
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ELSE
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IF (noncolin) THEN
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ALLOCATE(bbnc_nc(nkb,nkb))
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bbnc_nc = (0.0d0,0.0d0)
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ALLOCATE(bbnc_aux(nkb,nkb))
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bbnc_aux = (0.0d0,0.0d0)
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ELSE
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bbk = (0.0d0,0.0d0)
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ENDIF
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@ -326,8 +332,8 @@ DO ik1 = 1, nksq
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CALL calbec (npw, vkb, vkb, bbg, nkb)
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ELSEIF (noncolin) THEN
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CALL zgemm('C','N',nkb,nkb,npwq,(1.d0,0.d0),vkb, &
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npwx,vkb,npwx,(0.d0,0.d0),bbnc_nc,nkb)
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CALL mp_sum(bbnc_nc, intra_bgrp_comm)
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npwx,vkb,npwx,(0.d0,0.d0),bbnc_aux,nkb)
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CALL mp_sum(bbnc_aux, intra_bgrp_comm)
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ELSE
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CALL zgemm('C','N',nkb,nkb,npwq,(1.d0,0.d0),vkb, &
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npwx,vkb,npwx,(0.d0,0.d0),bbk(1,1,ik1),nkb)
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@ -362,7 +368,7 @@ DO ik1 = 1, nksq
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iis = ii + nkb * ( jpol - 1 )
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ijs = ijs + 1
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ps(ikbs,iis) = ps(ikbs,iis) + &
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bbnc_nc(jkb,ii)*qq_so(ih,jh,ijs,nt)
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bbnc_aux(jkb,ii)*qq_so(ih,jh,ijs,nt)
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ENDDO
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ENDDO
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ELSE
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@ -404,12 +410,12 @@ DO ik1 = 1, nksq
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CALL invmat( nkb*npol, ps )
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ENDIF
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!
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! Use the array bbk as a work space in order to save the memory.
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! Nulify the arrays bbg/bbk/bbnc and put a final result inside.
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!
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IF (gamma_only) THEN
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bbg(:,:)=0.0_DP
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ELSEIF (noncolin) THEN
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bbnc_sm1(:,:,ik1) = (0.d0,0.d0)
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bbnc(:,:,ik1) = (0.d0,0.d0)
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ELSE
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bbk(:,:,ik1) = (0.d0,0.d0)
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ENDIF
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@ -443,8 +449,8 @@ DO ik1 = 1, nksq
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DO jpol=1,npol
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jkbs=jkb + nkb * (jpol-1)
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kjs=kjs+1
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bbnc_sm1(ii,jkbs,ik1) = &
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bbnc_sm1(ii,jkbs,ik1) - &
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bbnc(ii,jkbs,ik1) = &
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bbnc(ii,jkbs,ik1) - &
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ps(ii,ikbs)*qq_so(ih,jh,kjs,nt)
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ENDDO
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ENDDO
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@ -471,9 +477,11 @@ ENDDO ! loop on k points
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IF (gamma_only) THEN
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DEALLOCATE(psr)
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ELSE
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IF (noncolin) DEALLOCATE(bbnc_nc)
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IF (noncolin) DEALLOCATE(bbnc_aux)
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DEALLOCATE(ps)
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ENDIF
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CALL stop_clock( 'lr_sm1_initialize' )
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RETURN
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END SUBROUTINE lr_sm1_initialize
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001-2018 Quantum ESPRESSO group
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! Copyright (C) 2001-2019 Quantum ESPRESSO 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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@ -153,8 +153,7 @@ MODULE lrus
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! for gamma_only
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COMPLEX (DP), ALLOCATABLE :: bbk(:,:,:) ! nkb, nkb, nks)
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! for k points
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COMPLEX (DP), ALLOCATABLE :: bbnc(:,:,:,:) ! nkb, nkb, nspin_mag, nks)
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COMPLEX (DP), ALLOCATABLE :: bbnc_sm1(:,:,:) ! nkb, nkb, nspin_mag, nks)
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COMPLEX (DP), ALLOCATABLE :: bbnc(:,:,:) ! nkb*npol, nkb*npol, nks)
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! for the noncollinear case
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! bbg = < beta^N_i | beta^P_j >
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! bbg/bbk/bbnc are the scalar products of beta functions
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2
Makefile
2
Makefile
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@ -90,7 +90,7 @@ neb : pwlibs
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if test -d NEB; then \
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( cd NEB; $(MAKE) TLDEPS= all || exit 1) ; fi
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tddfpt : phlibs
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tddfpt : lrmods
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if test -d TDDFPT; then \
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( cd TDDFPT; $(MAKE) TLDEPS= all || exit 1) ; fi
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@ -148,3 +148,10 @@ example16:
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LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x.
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The calculation is with a noncollinear spin polarization and including
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the spin-orbit coupling effect.
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example17:
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This example shows how to calculate the electron energy loss spectrum
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of bulk bismuth using an ultrasoft pseudopotential,
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LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x.
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The calculation is with a noncollinear spin polarization and including
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the spin-orbit coupling effect.
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@ -0,0 +1,501 @@
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# \hbar \omega(eV) Re(chi) (e^2*a_0^2/eV) Im(chi) (e^2*a_0^2/eV)
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chi_1_1= 0.000000000000000E+00 -.153190887666865E-01 0.144983790712217E-11
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chi_1_1= 0.100000000000000E+00 -.153207960967993E-01 -.191388626929370E-04
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chi_1_1= 0.200000000000000E+00 -.153259298844956E-01 -.386096092478015E-04
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chi_1_1= 0.300000000000000E+00 -.153345243420719E-01 -.587653030290100E-04
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chi_1_1= 0.400000000000000E+00 -.153466320079591E-01 -.800035065123093E-04
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chi_1_1= 0.500000000000000E+00 -.153623148979807E-01 -.102793961666497E-03
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chi_1_1= 0.600000000000000E+00 -.153816270585961E-01 -.127712888220503E-03
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chi_1_1= 0.700000000000000E+00 -.154045813773608E-01 -.155485498147926E-03
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chi_1_1= 0.800000000000000E+00 -.154310881584338E-01 -.187035467434169E-03
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chi_1_1= 0.900000000000000E+00 -.154608456413051E-01 -.223531418512542E-03
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chi_1_1= 0.100000000000000E+01 -.154931575745206E-01 -.266399109691072E-03
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chi_1_1= 0.110000000000000E+01 -.155266673166722E-01 -.317227472137745E-03
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chi_1_1= 0.120000000000000E+01 -.155590699690392E-01 -.377454211730669E-03
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chi_1_1= 0.130000000000000E+01 -.155870122501044E-01 -.447763641486422E-03
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chi_1_1= 0.140000000000000E+01 -.156064628211241E-01 -.527383805643393E-03
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chi_1_1= 0.150000000000000E+01 -.156135423161989E-01 -.613732384617834E-03
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chi_1_1= 0.160000000000000E+01 -.156053727196956E-01 -.702621561691574E-03
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chi_1_1= 0.170000000000000E+01 -.155806441353518E-01 -.788747965089809E-03
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chi_1_1= 0.180000000000000E+01 -.155400189504201E-01 -.866263824976733E-03
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chi_1_1= 0.190000000000000E+01 -.154864267761049E-01 -.929561247723167E-03
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chi_1_1= 0.200000000000000E+01 -.154249827808017E-01 -.974328850001554E-03
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chi_1_1= 0.210000000000000E+01 -.153622564519727E-01 -.998570441759304E-03
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chi_1_1= 0.220000000000000E+01 -.153049887678128E-01 -.100308115712229E-02
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chi_1_1= 0.230000000000000E+01 -.152587530756483E-01 -.991099376149614E-03
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chi_1_1= 0.240000000000000E+01 -.152271064614934E-01 -.967316198548108E-03
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chi_1_1= 0.250000000000000E+01 -.152114566180674E-01 -.936728959871718E-03
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chi_1_1= 0.260000000000000E+01 -.152114834565344E-01 -.903771518331605E-03
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chi_1_1= 0.270000000000000E+01 -.152257834459252E-01 -.871886935007035E-03
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chi_1_1= 0.280000000000000E+01 -.152524640207501E-01 -.843474329858893E-03
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chi_1_1= 0.290000000000000E+01 -.152895623864837E-01 -.820050680479391E-03
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chi_1_1= 0.300000000000000E+01 -.153352796541805E-01 -.802486853820879E-03
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chi_1_1= 0.310000000000000E+01 -.153880747095123E-01 -.791233535309132E-03
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chi_1_1= 0.320000000000000E+01 -.154466702125875E-01 -.786501876852178E-03
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chi_1_1= 0.330000000000000E+01 -.155100113378612E-01 -.788392760052162E-03
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chi_1_1= 0.340000000000000E+01 -.155772026528733E-01 -.796980896395485E-03
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chi_1_1= 0.350000000000000E+01 -.156474365808776E-01 -.812362393235853E-03
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chi_1_1= 0.360000000000000E+01 -.157199195627163E-01 -.834672137723058E-03
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chi_1_1= 0.370000000000000E+01 -.157937988556838E-01 -.864073369379553E-03
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chi_1_1= 0.380000000000000E+01 -.158680933035312E-01 -.900717691034317E-03
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chi_1_1= 0.390000000000000E+01 -.159416352253042E-01 -.944670714630936E-03
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chi_1_1= 0.400000000000000E+01 -.160130378143187E-01 -.995798338370771E-03
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chi_1_1= 0.410000000000000E+01 -.160807122760843E-01 -.105361430510650E-02
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chi_1_1= 0.420000000000000E+01 -.161429677511205E-01 -.111710512238450E-02
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chi_1_1= 0.430000000000000E+01 -.161982261851382E-01 -.118457586410563E-02
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chi_1_1= 0.440000000000000E+01 -.162453600873444E-01 -.125359409296633E-02
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chi_1_1= 0.450000000000000E+01 -.162841030165043E-01 -.132112775586096E-02
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chi_1_1= 0.460000000000000E+01 -.163154023073904E-01 -.138394110620349E-02
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chi_1_1= 0.470000000000000E+01 -.163415317252483E-01 -.143920801724625E-02
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chi_1_1= 0.480000000000000E+01 -.163658282873316E-01 -.148516002322259E-02
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chi_1_1= 0.490000000000000E+01 -.163920796137717E-01 -.152150946026843E-02
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chi_1_1= 0.500000000000000E+01 -.164237738230143E-01 -.154946484736315E-02
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chi_1_1= 0.510000000000000E+01 -.164634917118735E-01 -.157135312326785E-02
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chi_1_1= 0.520000000000000E+01 -.165126212719849E-01 -.159003797777211E-02
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chi_1_1= 0.530000000000000E+01 -.165713989449155E-01 -.160836172013763E-02
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chi_1_1= 0.540000000000000E+01 -.166391585070639E-01 -.162875333170061E-02
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chi_1_1= 0.550000000000000E+01 -.167146469995545E-01 -.165303006869723E-02
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chi_1_1= 0.560000000000000E+01 -.167963136969206E-01 -.168234640714340E-02
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chi_1_1= 0.570000000000000E+01 -.168825375969672E-01 -.171722601983279E-02
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chi_1_1= 0.580000000000000E+01 -.169717992463423E-01 -.175762873374990E-02
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chi_1_1= 0.590000000000000E+01 -.170628181069188E-01 -.180303083001458E-02
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chi_1_1= 0.600000000000000E+01 -.171546735882170E-01 -.185251927602616E-02
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chi_1_1= 0.610000000000000E+01 -.172469145019615E-01 -.190491263165377E-02
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chi_1_1= 0.619999999999999E+01 -.173396450743097E-01 -.195892153291847E-02
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chi_1_1= 0.629999999999999E+01 -.174335626230232E-01 -.201335012521301E-02
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chi_1_1= 0.639999999999999E+01 -.175299194874342E-01 -.206732029233591E-02
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chi_1_1= 0.649999999999999E+01 -.176303941445431E-01 -.212048139828090E-02
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chi_1_1= 0.659999999999999E+01 -.177368811992797E-01 -.217316050748860E-02
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chi_1_1= 0.669999999999999E+01 -.178512363604155E-01 -.222641894047888E-02
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chi_1_1= 0.679999999999999E+01 -.179750265333885E-01 -.228200779430011E-02
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chi_1_1= 0.689999999999999E+01 -.181093285651427E-01 -.234224499539848E-02
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chi_1_1= 0.699999999999999E+01 -.182545964478387E-01 -.240985478494343E-02
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chi_1_1= 0.709999999999999E+01 -.184105882275464E-01 -.248780980588683E-02
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chi_1_1= 0.719999999999999E+01 -.185763229388202E-01 -.257919903595593E-02
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chi_1_1= 0.729999999999999E+01 -.187500306087421E-01 -.268712032455716E-02
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chi_1_1= 0.739999999999999E+01 -.189290641315721E-01 -.281457190620354E-02
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chi_1_1= 0.749999999999999E+01 -.191097578407967E-01 -.296429630872424E-02
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chi_1_1= 0.759999999999999E+01 -.192872437512920E-01 -.313851301910511E-02
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chi_1_1= 0.769999999999999E+01 -.194552772928902E-01 -.333846559058666E-02
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chi_1_1= 0.779999999999999E+01 -.196061870541655E-01 -.356371576533684E-02
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chi_1_1= 0.789999999999999E+01 -.197311481087883E-01 -.381116823219403E-02
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chi_1_1= 0.799999999999999E+01 -.198210590808870E-01 -.407394662240648E-02
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chi_1_1= 0.810000000000000E+01 -.198682948661310E-01 -.434049564081717E-02
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chi_1_1= 0.820000000000000E+01 -.198693603697093E-01 -.459460088290732E-02
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chi_1_1= 0.830000000000000E+01 -.198278691692276E-01 -.481714945441746E-02
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chi_1_1= 0.840000000000000E+01 -.197564941115093E-01 -.498998734393332E-02
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chi_1_1= 0.849999999999999E+01 -.196762680453654E-01 -.510099426639831E-02
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chi_1_1= 0.859999999999999E+01 -.196126124663546E-01 -.514818577230058E-02
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chi_1_1= 0.869999999999999E+01 -.195894605387249E-01 -.514062440599086E-02
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chi_1_1= 0.879999999999999E+01 -.196241805657687E-01 -.509566970307315E-02
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chi_1_1= 0.889999999999999E+01 -.197253748642851E-01 -.503423385022908E-02
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chi_1_1= 0.899999999999999E+01 -.198936940804255E-01 -.497641388726251E-02
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chi_1_1= 0.909999999999999E+01 -.201243328655765E-01 -.493894055063408E-02
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chi_1_1= 0.919999999999999E+01 -.204096929646877E-01 -.493453414690596E-02
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chi_1_1= 0.929999999999999E+01 -.207413326988705E-01 -.497249661506791E-02
|
||||
chi_1_1= 0.939999999999999E+01 -.211109945786511E-01 -.505979582532171E-02
|
||||
chi_1_1= 0.949999999999999E+01 -.215108646030800E-01 -.520214596520112E-02
|
||||
chi_1_1= 0.959999999999999E+01 -.219333007564167E-01 -.540484456538532E-02
|
||||
chi_1_1= 0.969999999999999E+01 -.223702207703907E-01 -.567327538220677E-02
|
||||
chi_1_1= 0.979999999999999E+01 -.228122713702429E-01 -.601302973461519E-02
|
||||
chi_1_1= 0.989999999999999E+01 -.232478696810250E-01 -.642957489816360E-02
|
||||
chi_1_1= 0.999999999999999E+01 -.236622406232056E-01 -.692734644478383E-02
|
||||
chi_1_1= 0.101000000000000E+02 -.240366919237635E-01 -.750810815263590E-02
|
||||
chi_1_1= 0.102000000000000E+02 -.243485769755754E-01 -.816848206804427E-02
|
||||
chi_1_1= 0.103000000000000E+02 -.245726449289255E-01 -.889681702918454E-02
|
||||
chi_1_1= 0.104000000000000E+02 -.246845803187836E-01 -.967014939241853E-02
|
||||
chi_1_1= 0.105000000000000E+02 -.246671162229586E-01 -.104528559941699E-01
|
||||
chi_1_1= 0.106000000000000E+02 -.245177800894079E-01 -.111991884495419E-01
|
||||
chi_1_1= 0.107000000000000E+02 -.242553190365950E-01 -.118611751471327E-01
|
||||
chi_1_1= 0.108000000000000E+02 -.239206346530643E-01 -.124006746345351E-01
|
||||
chi_1_1= 0.109000000000000E+02 -.235696940592529E-01 -.128008762411251E-01
|
||||
chi_1_1= 0.110000000000000E+02 -.232603947413521E-01 -.130714824723055E-01
|
||||
chi_1_1= 0.111000000000000E+02 -.230392900292872E-01 -.132450869087614E-01
|
||||
chi_1_1= 0.112000000000000E+02 -.229337650768669E-01 -.133674208669704E-01
|
||||
chi_1_1= 0.113000000000000E+02 -.229512565466556E-01 -.134867531899034E-01
|
||||
chi_1_1= 0.114000000000000E+02 -.230832806997935E-01 -.136464157515277E-01
|
||||
chi_1_1= 0.115000000000000E+02 -.233108913820766E-01 -.138814674394556E-01
|
||||
chi_1_1= 0.116000000000000E+02 -.236092083920155E-01 -.142184195180286E-01
|
||||
chi_1_1= 0.117000000000000E+02 -.239501674626608E-01 -.146763827363691E-01
|
||||
chi_1_1= 0.118000000000000E+02 -.243036559892913E-01 -.152683440433433E-01
|
||||
chi_1_1= 0.119000000000000E+02 -.246376129883529E-01 -.160018316641234E-01
|
||||
chi_1_1= 0.120000000000000E+02 -.249177487502092E-01 -.168786568935509E-01
|
||||
chi_1_1= 0.121000000000000E+02 -.251075141570770E-01 -.178937073226740E-01
|
||||
chi_1_1= 0.122000000000000E+02 -.251689180146397E-01 -.190330049464489E-01
|
||||
chi_1_1= 0.123000000000000E+02 -.250647247012788E-01 -.202715265625486E-01
|
||||
chi_1_1= 0.124000000000000E+02 -.247623520848334E-01 -.215716327308121E-01
|
||||
chi_1_1= 0.125000000000000E+02 -.242393005856145E-01 -.228832552914164E-01
|
||||
chi_1_1= 0.126000000000000E+02 -.234891515761938E-01 -.241469918466445E-01
|
||||
chi_1_1= 0.127000000000000E+02 -.225263133136657E-01 -.253006400499190E-01
|
||||
chi_1_1= 0.128000000000000E+02 -.213873129893369E-01 -.262884001830910E-01
|
||||
chi_1_1= 0.129000000000000E+02 -.201271146770560E-01 -.270704512892523E-01
|
||||
chi_1_1= 0.130000000000000E+02 -.188107226679538E-01 -.276298160644871E-01
|
||||
chi_1_1= 0.131000000000000E+02 -.175023579776247E-01 -.279741348670505E-01
|
||||
chi_1_1= 0.132000000000000E+02 -.162555119483270E-01 -.281319539449525E-01
|
||||
chi_1_1= 0.133000000000000E+02 -.151065565230764E-01 -.281452177236059E-01
|
||||
chi_1_1= 0.134000000000000E+02 -.140728614047941E-01 -.280606539889442E-01
|
||||
chi_1_1= 0.135000000000000E+02 -.131546807953495E-01 -.279223716081295E-01
|
||||
chi_1_1= 0.136000000000000E+02 -.123392278937360E-01 -.277668565099770E-01
|
||||
chi_1_1= 0.137000000000000E+02 -.116054059639262E-01 -.276204520510237E-01
|
||||
chi_1_1= 0.138000000000000E+02 -.109281935125506E-01 -.274987832289982E-01
|
||||
chi_1_1= 0.139000000000000E+02 -.102822510712888E-01 -.274074419961549E-01
|
||||
chi_1_1= 0.140000000000000E+02 -.964469724377376E-02 -.273433940495681E-01
|
||||
chi_1_1= 0.141000000000000E+02 -.899715620227663E-02 -.272967900832049E-01
|
||||
chi_1_1= 0.142000000000000E+02 -.832717171536863E-02 -.272530378328864E-01
|
||||
chi_1_1= 0.143000000000000E+02 -.762900299008491E-02 -.271950638599700E-01
|
||||
chi_1_1= 0.144000000000000E+02 -.690374450881392E-02 -.271056683944578E-01
|
||||
chi_1_1= 0.145000000000000E+02 -.615870204150658E-02 -.269697910673033E-01
|
||||
chi_1_1= 0.146000000000000E+02 -.540603306043150E-02 -.267764205030546E-01
|
||||
chi_1_1= 0.147000000000000E+02 -.466080237321025E-02 -.265198592213064E-01
|
||||
chi_1_1= 0.148000000000000E+02 -.393875475783554E-02 -.262001339976782E-01
|
||||
chi_1_1= 0.149000000000000E+02 -.325419412718128E-02 -.258225091092405E-01
|
||||
chi_1_1= 0.150000000000000E+02 -.261833637302331E-02 -.253962569925066E-01
|
||||
chi_1_1= 0.151000000000000E+02 -.203837525985624E-02 -.249329923457794E-01
|
||||
chi_1_1= 0.152000000000000E+02 -.151731967802626E-02 -.244449303073226E-01
|
||||
chi_1_1= 0.153000000000000E+02 -.105449393583706E-02 -.239433832057836E-01
|
||||
chi_1_1= 0.154000000000000E+02 -.646488415966331E-03 -.234376999636398E-01
|
||||
chi_1_1= 0.155000000000000E+02 -.288317376235922E-03 -.229347272031126E-01
|
||||
chi_1_1= 0.156000000000000E+02 0.254338620606989E-04 -.224387687019045E-01
|
||||
chi_1_1= 0.157000000000000E+02 0.299637048373468E-03 -.219519544356183E-01
|
||||
chi_1_1= 0.158000000000000E+02 0.537931423775520E-03 -.214748979485538E-01
|
||||
chi_1_1= 0.159000000000000E+02 0.742371711687279E-03 -.210075097264450E-01
|
||||
chi_1_1= 0.160000000000000E+02 0.913424143624658E-03 -.205498352413953E-01
|
||||
chi_1_1= 0.161000000000000E+02 0.105028019743527E-02 -.201027962911912E-01
|
||||
chi_1_1= 0.162000000000000E+02 0.115142045133690E-02 -.196687349472577E-01
|
||||
chi_1_1= 0.163000000000000E+02 0.121533155049844E-02 -.192516929143351E-01
|
||||
chi_1_1= 0.164000000000000E+02 0.124126520632536E-02 -.188574030587425E-01
|
||||
chi_1_1= 0.165000000000000E+02 0.122993523278731E-02 -.184930158424546E-01
|
||||
chi_1_1= 0.166000000000000E+02 0.118407641055232E-02 -.181666193314912E-01
|
||||
chi_1_1= 0.167000000000000E+02 0.110882919607332E-02 -.178866268902445E-01
|
||||
chi_1_1= 0.168000000000000E+02 0.101195351905850E-02 -.176610976976521E-01
|
||||
chi_1_1= 0.169000000000000E+02 0.903899533379157E-03 -.174970261217529E-01
|
||||
chi_1_1= 0.170000000000000E+02 0.797763783601950E-03 -.173995975073425E-01
|
||||
chi_1_1= 0.171000000000000E+02 0.709132324271513E-03 -.173713740282933E-01
|
||||
chi_1_1= 0.172000000000000E+02 0.655759981410981E-03 -.174113600449598E-01
|
||||
chi_1_1= 0.173000000000000E+02 0.656965088504396E-03 -.175139182468975E-01
|
||||
chi_1_1= 0.174000000000000E+02 0.732549092932909E-03 -.176675837000793E-01
|
||||
chi_1_1= 0.175000000000000E+02 0.901015413135838E-03 -.178539677115513E-01
|
||||
chi_1_1= 0.176000000000000E+02 0.117692192772175E-02 -.180471523094652E-01
|
||||
chi_1_1= 0.177000000000000E+02 0.156743343802400E-02 -.182141915702396E-01
|
||||
chi_1_1= 0.178000000000000E+02 0.206858929539432E-02 -.183174134297300E-01
|
||||
chi_1_1= 0.179000000000000E+02 0.266237936608754E-02 -.183189387921799E-01
|
||||
chi_1_1= 0.180000000000000E+02 0.331611384402017E-02 -.181870543630500E-01
|
||||
chi_1_1= 0.181000000000000E+02 0.398531009526623E-02 -.179029631802195E-01
|
||||
chi_1_1= 0.182000000000000E+02 0.462014985287433E-02 -.174656246249784E-01
|
||||
chi_1_1= 0.183000000000000E+02 0.517390209557860E-02 -.168926531125982E-01
|
||||
chi_1_1= 0.184000000000000E+02 0.561060355855988E-02 -.162167405054010E-01
|
||||
chi_1_1= 0.185000000000000E+02 0.590958951808351E-02 -.154789732350541E-01
|
||||
chi_1_1= 0.186000000000000E+02 0.606599112414822E-02 -.147215069960526E-01
|
||||
chi_1_1= 0.187000000000000E+02 0.608799956434732E-02 -.139817886576906E-01
|
||||
chi_1_1= 0.188000000000000E+02 0.599257722531945E-02 -.132893505611239E-01
|
||||
chi_1_1= 0.189000000000000E+02 0.580119321587161E-02 -.126650270040552E-01
|
||||
chi_1_1= 0.190000000000000E+02 0.553651894479047E-02 -.121218013681024E-01
|
||||
chi_1_1= 0.191000000000000E+02 0.522035648656636E-02 -.116664067702859E-01
|
||||
chi_1_1= 0.192000000000000E+02 0.487265139547927E-02 -.113010237037499E-01
|
||||
chi_1_1= 0.193000000000000E+02 0.451127673878343E-02 -.110247018401594E-01
|
||||
chi_1_1= 0.194000000000000E+02 0.415227121960203E-02 -.108343536147264E-01
|
||||
chi_1_1= 0.195000000000000E+02 0.381027414319017E-02 -.107252977998908E-01
|
||||
chi_1_1= 0.196000000000000E+02 0.349896356979425E-02 -.106913940824714E-01
|
||||
chi_1_1= 0.197000000000000E+02 0.323134697794824E-02 -.107248386547937E-01
|
||||
chi_1_1= 0.198000000000000E+02 0.301977562202577E-02 -.108157156208816E-01
|
||||
chi_1_1= 0.199000000000000E+02 0.287556905043770E-02 -.109514397319396E-01
|
||||
chi_1_1= 0.200000000000000E+02 0.280817029349200E-02 -.111162895059894E-01
|
||||
chi_1_1= 0.201000000000000E+02 0.282383599730079E-02 -.112913025217689E-01
|
||||
chi_1_1= 0.202000000000000E+02 0.292402164509859E-02 -.114548438689279E-01
|
||||
chi_1_1= 0.203000000000000E+02 0.310383586560657E-02 -.115840950924457E-01
|
||||
chi_1_1= 0.204000000000000E+02 0.335112878730356E-02 -.116574814666612E-01
|
||||
chi_1_1= 0.205000000000000E+02 0.364680363526657E-02 -.116576715488273E-01
|
||||
chi_1_1= 0.206000000000000E+02 0.396667074544517E-02 -.115743918336567E-01
|
||||
chi_1_1= 0.207000000000000E+02 0.428462297511475E-02 -.114061498422057E-01
|
||||
chi_1_1= 0.208000000000000E+02 0.457634556093295E-02 -.111602311752664E-01
|
||||
chi_1_1= 0.209000000000000E+02 0.482251976920578E-02 -.108509519649420E-01
|
||||
chi_1_1= 0.210000000000000E+02 0.501070594259522E-02 -.104967762143696E-01
|
||||
chi_1_1= 0.211000000000000E+02 0.513564840715540E-02 -.101172062979374E-01
|
||||
chi_1_1= 0.212000000000000E+02 0.519829603895894E-02 -.973022713422354E-02
|
||||
chi_1_1= 0.213000000000000E+02 0.520412069264337E-02 -.935069959954002E-02
|
||||
chi_1_1= 0.214000000000000E+02 0.516130382820402E-02 -.898970920686325E-02
|
||||
chi_1_1= 0.215000000000000E+02 0.507917322337721E-02 -.865463920750780E-02
|
||||
chi_1_1= 0.216000000000000E+02 0.496705461694591E-02 -.834967186208859E-02
|
||||
chi_1_1= 0.217000000000000E+02 0.483354468756974E-02 -.807646641938649E-02
|
||||
chi_1_1= 0.218000000000000E+02 0.468613096447983E-02 -.783484637233663E-02
|
||||
chi_1_1= 0.219000000000000E+02 0.453106229792974E-02 -.762340628089887E-02
|
||||
chi_1_1= 0.220000000000000E+02 0.437338308912808E-02 -.744000244480632E-02
|
||||
chi_1_1= 0.221000000000000E+02 0.421706459103813E-02 -.728212209752031E-02
|
||||
chi_1_1= 0.222000000000000E+02 0.406518571044759E-02 -.714713962570363E-02
|
||||
chi_1_1= 0.223000000000000E+02 0.392012971902304E-02 -.703247319980930E-02
|
||||
chi_1_1= 0.224000000000000E+02 0.378377221191502E-02 -.693565665496537E-02
|
||||
chi_1_1= 0.225000000000000E+02 0.365764134843269E-02 -.685434247245169E-02
|
||||
chi_1_1= 0.226000000000000E+02 0.354303581310677E-02 -.678625326061101E-02
|
||||
chi_1_1= 0.227000000000000E+02 0.344109037668846E-02 -.672910103907396E-02
|
||||
chi_1_1= 0.228000000000000E+02 0.335278402147173E-02 -.668049530661155E-02
|
||||
chi_1_1= 0.229000000000000E+02 0.327889146006929E-02 -.663786176731739E-02
|
||||
chi_1_1= 0.230000000000000E+02 0.321988549314652E-02 -.659839323761862E-02
|
||||
chi_1_1= 0.231000000000001E+02 0.317580492080445E-02 -.655905209612827E-02
|
||||
chi_1_1= 0.232000000000001E+02 0.314611025505566E-02 -.651663885359084E-02
|
||||
chi_1_1= 0.233000000000001E+02 0.312955618625604E-02 -.646793309661642E-02
|
||||
chi_1_1= 0.234000000000001E+02 0.312411356975633E-02 -.640990079114073E-02
|
||||
chi_1_1= 0.235000000000001E+02 0.312697186706199E-02 -.633994672711839E-02
|
||||
chi_1_1= 0.236000000000001E+02 0.313464315591872E-02 -.625617584575704E-02
|
||||
chi_1_1= 0.237000000000001E+02 0.314317076644296E-02 -.615761723763378E-02
|
||||
chi_1_1= 0.238000000000001E+02 0.314842252350184E-02 -.604436479923995E-02
|
||||
chi_1_1= 0.239000000000001E+02 0.314642702050693E-02 -.591760142927811E-02
|
||||
chi_1_1= 0.240000000000001E+02 0.313369890093050E-02 -.577949707190381E-02
|
||||
chi_1_1= 0.241000000000001E+02 0.310750082349850E-02 -.563299801369059E-02
|
||||
chi_1_1= 0.242000000000001E+02 0.306600535617633E-02 -.548154679578852E-02
|
||||
chi_1_1= 0.243000000000001E+02 0.300834382954118E-02 -.532878219186081E-02
|
||||
chi_1_1= 0.244000000000001E+02 0.293455296047135E-02 -.517826520704733E-02
|
||||
chi_1_1= 0.245000000000001E+02 0.284544688311387E-02 -.503326335142793E-02
|
||||
chi_1_1= 0.246000000000001E+02 0.274244899013418E-02 -.489660763642718E-02
|
||||
chi_1_1= 0.247000000000001E+02 0.262741563938897E-02 -.477062061661673E-02
|
||||
chi_1_1= 0.248000000000001E+02 0.250247572156482E-02 -.465710281131693E-02
|
||||
chi_1_1= 0.249000000000001E+02 0.236990013439330E-02 -.455735976154437E-02
|
||||
chi_1_1= 0.250000000000001E+02 0.223200620707411E-02 -.447225169643103E-02
|
||||
chi_1_1= 0.251000000000001E+02 0.209109546701152E-02 -.440225044409755E-02
|
||||
chi_1_1= 0.252000000000001E+02 0.194941904423032E-02 -.434749210169700E-02
|
||||
chi_1_1= 0.253000000000001E+02 0.180916297821403E-02 -.430781790654258E-02
|
||||
chi_1_1= 0.254000000000001E+02 0.167244501183633E-02 -.428279916063630E-02
|
||||
chi_1_1= 0.255000000000001E+02 0.154131448994788E-02 -.427174486312969E-02
|
||||
chi_1_1= 0.256000000000001E+02 0.141774731635473E-02 -.427369309572995E-02
|
||||
chi_1_1= 0.257000000000001E+02 0.130362843077851E-02 -.428738950001135E-02
|
||||
chi_1_1= 0.258000000000001E+02 0.120071509294884E-02 -.431125867263806E-02
|
||||
chi_1_1= 0.259000000000001E+02 0.111057579493763E-02 -.434337711055726E-02
|
||||
chi_1_1= 0.260000000000001E+02 0.103450241712599E-02 -.438145927715394E-02
|
||||
chi_1_1= 0.261000000000001E+02 0.973397832784211E-03 -.442287079090213E-02
|
||||
chi_1_1= 0.262000000000001E+02 0.927647755115063E-03 -.446468349808277E-02
|
||||
chi_1_1= 0.263000000000001E+02 0.896993650485033E-03 -.450378474430587E-02
|
||||
chi_1_1= 0.264000000000001E+02 0.880431296088159E-03 -.453704610278341E-02
|
||||
chi_1_1= 0.265000000000001E+02 0.876164125852562E-03 -.456154477721045E-02
|
||||
chi_1_1= 0.266000000000001E+02 0.881638475069781E-03 -.457481553634342E-02
|
||||
chi_1_1= 0.267000000000001E+02 0.893676865630607E-03 -.457509650608464E-02
|
||||
chi_1_1= 0.268000000000001E+02 0.908706226625289E-03 -.456152420123087E-02
|
||||
chi_1_1= 0.269000000000001E+02 0.923055112507266E-03 -.453423676744153E-02
|
||||
chi_1_1= 0.270000000000001E+02 0.933275209115958E-03 -.449436067594995E-02
|
||||
chi_1_1= 0.271000000000001E+02 0.936435010834095E-03 -.444388083956655E-02
|
||||
chi_1_1= 0.272000000000001E+02 0.930340658708401E-03 -.438541902274192E-02
|
||||
chi_1_1= 0.273000000000001E+02 0.913657724826190E-03 -.432196203794656E-02
|
||||
chi_1_1= 0.274000000000001E+02 0.885930916744527E-03 -.425658493494621E-02
|
||||
chi_1_1= 0.275000000000001E+02 0.847518270124352E-03 -.419220610448447E-02
|
||||
chi_1_1= 0.276000000000001E+02 0.799467265557131E-03 -.413139599560066E-02
|
||||
chi_1_1= 0.277000000000001E+02 0.743361550087053E-03 -.407624516697640E-02
|
||||
chi_1_1= 0.278000000000001E+02 0.681160989261172E-03 -.402828530877907E-02
|
||||
chi_1_1= 0.279000000000001E+02 0.615048391099359E-03 -.398845072931619E-02
|
||||
chi_1_1= 0.280000000000001E+02 0.547286860704329E-03 -.395706742043870E-02
|
||||
chi_1_1= 0.281000000000001E+02 0.480084700155872E-03 -.393386079126356E-02
|
||||
chi_1_1= 0.282000000000001E+02 0.415461351729998E-03 -.391797970732218E-02
|
||||
chi_1_1= 0.283000000000001E+02 0.355108701736741E-03 -.390804177342476E-02
|
||||
chi_1_1= 0.284000000000002E+02 0.300247261563317E-03 -.390221090863461E-02
|
||||
chi_1_1= 0.285000000000002E+02 0.251485796961187E-03 -.389832091492677E-02
|
||||
chi_1_1= 0.286000000000002E+02 0.208704096521767E-03 -.389405551256415E-02
|
||||
chi_1_1= 0.287000000000002E+02 0.170988138046714E-03 -.388718453385357E-02
|
||||
chi_1_1= 0.288000000000002E+02 0.136649751807666E-03 -.387583835434384E-02
|
||||
chi_1_1= 0.289000000000002E+02 0.103354131503195E-03 -.385878282296797E-02
|
||||
chi_1_1= 0.290000000000002E+02 0.683569628405388E-04 -.383564321617537E-02
|
||||
chi_1_1= 0.291000000000002E+02 0.288237495449596E-04 -.380702674957454E-02
|
||||
chi_1_1= 0.292000000000002E+02 -.178216962691328E-04 -.377451255591978E-02
|
||||
chi_1_1= 0.293000000000002E+02 -.735826938882934E-04 -.374051044762586E-02
|
||||
chi_1_1= 0.294000000000002E+02 -.139661105346823E-03 -.370802240177953E-02
|
||||
chi_1_1= 0.295000000000002E+02 -.216339293714541E-03 -.368036010002730E-02
|
||||
chi_1_1= 0.296000000000002E+02 -.302965513106581E-03 -.366087149000217E-02
|
||||
chi_1_1= 0.297000000000002E+02 -.398012150268205E-03 -.365271223031986E-02
|
||||
chi_1_1= 0.298000000000002E+02 -.499167595392479E-03 -.365867321886673E-02
|
||||
chi_1_1= 0.299000000000002E+02 -.603428172102591E-03 -.368105264163968E-02
|
||||
chi_1_1= 0.300000000000002E+02 -.707171756052021E-03 -.372154587548578E-02
|
||||
chi_1_1= 0.301000000000002E+02 -.806214345658604E-03 -.378112083636896E-02
|
||||
chi_1_1= 0.302000000000002E+02 -.895871578555451E-03 -.385984975501834E-02
|
||||
chi_1_1= 0.303000000000002E+02 -.971067108562294E-03 -.395668121456930E-02
|
||||
chi_1_1= 0.304000000000003E+02 -.102654613163671E-02 -.406916069985655E-02
|
||||
chi_1_1= 0.305000000000003E+02 -.105725849249516E-02 -.419314653094448E-02
|
||||
chi_1_1= 0.306000000000003E+02 -.105895896150023E-02 -.432261946576644E-02
|
||||
chi_1_1= 0.307000000000003E+02 -.102901598999931E-02 -.444973507261968E-02
|
||||
chi_1_1= 0.308000000000003E+02 -.967316062200991E-03 -.456528579621489E-02
|
||||
chi_1_1= 0.309000000000003E+02 -.877019895911969E-03 -.465967819409846E-02
|
||||
chi_1_1= 0.310000000000003E+02 -.764837679009708E-03 -.472436081997376E-02
|
||||
chi_1_1= 0.311000000000003E+02 -.640540085992971E-03 -.475339830136008E-02
|
||||
chi_1_1= 0.312000000000003E+02 -.515659531541944E-03 -.474470684843805E-02
|
||||
chi_1_1= 0.313000000000003E+02 -.401678950481159E-03 -.470049891475837E-02
|
||||
chi_1_1= 0.314000000000003E+02 -.308251357121676E-03 -.462676761262644E-02
|
||||
chi_1_1= 0.315000000000003E+02 -.241973047558757E-03 -.453202465425187E-02
|
||||
chi_1_1= 0.316000000000003E+02 -.205963286421333E-03 -.442575714637561E-02
|
||||
chi_1_1= 0.317000000000003E+02 -.200169366603849E-03 -.431706624830599E-02
|
||||
chi_1_1= 0.318000000000003E+02 -.222106048871978E-03 -.421375738089757E-02
|
||||
chi_1_1= 0.319000000000003E+02 -.267711500803168E-03 -.412192180230531E-02
|
||||
chi_1_1= 0.320000000000003E+02 -.332097086417683E-03 -.404589731523251E-02
|
||||
chi_1_1= 0.321000000000003E+02 -.410093058767903E-03 -.398844683005097E-02
|
||||
chi_1_1= 0.322000000000003E+02 -.496587193272322E-03 -.395101453805940E-02
|
||||
chi_1_1= 0.323000000000003E+02 -.586703586913060E-03 -.393396731947022E-02
|
||||
chi_1_1= 0.324000000000003E+02 -.675884317674108E-03 -.393677567925364E-02
|
||||
chi_1_1= 0.325000000000003E+02 -.759932957507175E-03 -.395812362193044E-02
|
||||
chi_1_1= 0.326000000000003E+02 -.835067196322639E-03 -.399596068436597E-02
|
||||
chi_1_1= 0.327000000000003E+02 -.898012905617465E-03 -.404752542833132E-02
|
||||
chi_1_1= 0.328000000000003E+02 -.946154201235145E-03 -.410938049919403E-02
|
||||
chi_1_1= 0.329000000000003E+02 -.977732248755320E-03 -.417750422418294E-02
|
||||
chi_1_1= 0.330000000000003E+02 -.992060078983016E-03 -.424747892252161E-02
|
||||
chi_1_1= 0.331000000000003E+02 -.989696232763388E-03 -.431479698416611E-02
|
||||
chi_1_1= 0.332000000000003E+02 -.972506369550134E-03 -.437527106055232E-02
|
||||
chi_1_1= 0.333000000000003E+02 -.943550596840189E-03 -.442549123645038E-02
|
||||
chi_1_1= 0.334000000000003E+02 -.906771025750507E-03 -.446323607008705E-02
|
||||
chi_1_1= 0.335000000000003E+02 -.866511200227414E-03 -.448773551451542E-02
|
||||
chi_1_1= 0.336000000000003E+02 -.826954568044662E-03 -.449971268161826E-02
|
||||
chi_1_1= 0.337000000000003E+02 -.791597300124933E-03 -.450119000669178E-02
|
||||
chi_1_1= 0.338000000000003E+02 -.762858141988344E-03 -.449510863493692E-02
|
||||
chi_1_1= 0.339000000000003E+02 -.741882540285658E-03 -.448485069726371E-02
|
||||
chi_1_1= 0.340000000000003E+02 -.728543361618144E-03 -.447375952165250E-02
|
||||
chi_1_1= 0.341000000000003E+02 -.721599462311053E-03 -.446472890053009E-02
|
||||
chi_1_1= 0.342000000000003E+02 -.718957256829158E-03 -.445989704445328E-02
|
||||
chi_1_1= 0.343000000000003E+02 -.717986183267359E-03 -.446045103546936E-02
|
||||
chi_1_1= 0.344000000000003E+02 -.715855433410677E-03 -.446653251016885E-02
|
||||
chi_1_1= 0.345000000000003E+02 -.709874725785993E-03 -.447723496803735E-02
|
||||
chi_1_1= 0.346000000000003E+02 -.697828318089221E-03 -.449069151825468E-02
|
||||
chi_1_1= 0.347000000000004E+02 -.678286196046701E-03 -.450426048672712E-02
|
||||
chi_1_1= 0.348000000000004E+02 -.650862102999215E-03 -.451481661992054E-02
|
||||
chi_1_1= 0.349000000000004E+02 -.616372535616026E-03 -.451914180531373E-02
|
||||
chi_1_1= 0.350000000000004E+02 -.576845361979310E-03 -.451438133435109E-02
|
||||
chi_1_1= 0.351000000000004E+02 -.535341886499215E-03 -.449849846032174E-02
|
||||
chi_1_1= 0.352000000000004E+02 -.495594773829342E-03 -.447063767358584E-02
|
||||
chi_1_1= 0.353000000000004E+02 -.461515673781129E-03 -.443131228977593E-02
|
||||
chi_1_1= 0.354000000000004E+02 -.436668786291403E-03 -.438237013427354E-02
|
||||
chi_1_1= 0.355000000000004E+02 -.423818434496197E-03 -.432674993280673E-02
|
||||
chi_1_1= 0.356000000000004E+02 -.424632921314322E-03 -.426809536256939E-02
|
||||
chi_1_1= 0.357000000000004E+02 -.439576097922668E-03 -.421032072678956E-02
|
||||
chi_1_1= 0.358000000000004E+02 -.467965874976080E-03 -.415721463761927E-02
|
||||
chi_1_1= 0.359000000000004E+02 -.508145420375988E-03 -.411213593110378E-02
|
||||
chi_1_1= 0.360000000000004E+02 -.557704947539432E-03 -.407781733333603E-02
|
||||
chi_1_1= 0.361000000000004E+02 -.613704355997555E-03 -.405626211588840E-02
|
||||
chi_1_1= 0.362000000000004E+02 -.672868732364701E-03 -.404870355854568E-02
|
||||
chi_1_1= 0.363000000000004E+02 -.731750371671680E-03 -.405559545679585E-02
|
||||
chi_1_1= 0.364000000000004E+02 -.786867233979992E-03 -.407660971190290E-02
|
||||
chi_1_1= 0.365000000000004E+02 -.834836930873092E-03 -.411062973743258E-02
|
||||
chi_1_1= 0.366000000000004E+02 -.872527474043034E-03 -.415574287437320E-02
|
||||
chi_1_1= 0.367000000000004E+02 -.897241275774316E-03 -.420924909202905E-02
|
||||
chi_1_1= 0.368000000000004E+02 -.906937098874050E-03 -.426771466029903E-02
|
||||
chi_1_1= 0.369000000000004E+02 -.900476117455581E-03 -.432710471986171E-02
|
||||
chi_1_1= 0.370000000000004E+02 -.877855496426667E-03 -.438302312701124E-02
|
||||
chi_1_1= 0.371000000000004E+02 -.840372357276552E-03 -.443106775335706E-02
|
||||
chi_1_1= 0.372000000000004E+02 -.790652844290061E-03 -.446727516451556E-02
|
||||
chi_1_1= 0.373000000000004E+02 -.732495388154341E-03 -.448858888089791E-02
|
||||
chi_1_1= 0.374000000000004E+02 -.670517276970368E-03 -.449325663008301E-02
|
||||
chi_1_1= 0.375000000000004E+02 -.609649239094015E-03 -.448106151235401E-02
|
||||
chi_1_1= 0.376000000000004E+02 -.554571925988470E-03 -.445332693781531E-02
|
||||
chi_1_1= 0.377000000000004E+02 -.509207934939048E-03 -.441269481142513E-02
|
||||
chi_1_1= 0.378000000000004E+02 -.476363595685709E-03 -.436273598871641E-02
|
||||
chi_1_1= 0.379000000000004E+02 -.457566184316546E-03 -.430748696607145E-02
|
||||
chi_1_1= 0.380000000000004E+02 -.453087430728726E-03 -.425100676753229E-02
|
||||
chi_1_1= 0.381000000000004E+02 -.462104675045667E-03 -.419702030281574E-02
|
||||
chi_1_1= 0.382000000000004E+02 -.482936417958650E-03 -.414867618420567E-02
|
||||
chi_1_1= 0.383000000000004E+02 -.513296102806459E-03 -.410841399951455E-02
|
||||
chi_1_1= 0.384000000000004E+02 -.550526805476786E-03 -.407791654404090E-02
|
||||
chi_1_1= 0.385000000000004E+02 -.591800186481326E-03 -.405811690079191E-02
|
||||
chi_1_1= 0.386000000000004E+02 -.634279360238862E-03 -.404923453041536E-02
|
||||
chi_1_1= 0.387000000000004E+02 -.675254972256771E-03 -.405082383342355E-02
|
||||
chi_1_1= 0.388000000000004E+02 -.712266941764079E-03 -.406182915745088E-02
|
||||
chi_1_1= 0.389000000000004E+02 -.743222192252332E-03 -.408064947966075E-02
|
||||
chi_1_1= 0.390000000000004E+02 -.766512580320199E-03 -.410522241074691E-02
|
||||
chi_1_1= 0.391000000000004E+02 -.781128566979643E-03 -.413313948863343E-02
|
||||
chi_1_1= 0.392000000000004E+02 -.786754844613452E-03 -.416180191711911E-02
|
||||
chi_1_1= 0.393000000000004E+02 -.783826806093102E-03 -.418861758828469E-02
|
||||
chi_1_1= 0.394000000000004E+02 -.773524617647630E-03 -.421122754721636E-02
|
||||
chi_1_1= 0.395000000000004E+02 -.757687354485241E-03 -.422773628933369E-02
|
||||
chi_1_1= 0.396000000000004E+02 -.738643540996517E-03 -.423691045635947E-02
|
||||
chi_1_1= 0.397000000000004E+02 -.718973356672921E-03 -.423830958583703E-02
|
||||
chi_1_1= 0.398000000000004E+02 -.701235483002558E-03 -.423232281307087E-02
|
||||
chi_1_1= 0.399000000000004E+02 -.687701260699487E-03 -.422010446661142E-02
|
||||
chi_1_1= 0.400000000000004E+02 -.680136557425116E-03 -.420342290411357E-02
|
||||
chi_1_1= 0.401000000000004E+02 -.679658593282775E-03 -.418445318713605E-02
|
||||
chi_1_1= 0.402000000000004E+02 -.686676375022815E-03 -.416555035375009E-02
|
||||
chi_1_1= 0.403000000000004E+02 -.700906177906166E-03 -.414903575745630E-02
|
||||
chi_1_1= 0.404000000000004E+02 -.721442678973402E-03 -.413701776112875E-02
|
||||
chi_1_1= 0.405000000000004E+02 -.746863442645031E-03 -.413125508820893E-02
|
||||
chi_1_1= 0.406000000000004E+02 -.775348029826181E-03 -.413306056391698E-02
|
||||
chi_1_1= 0.407000000000004E+02 -.804800110641909E-03 -.414323701688864E-02
|
||||
chi_1_1= 0.408000000000004E+02 -.832968676224149E-03 -.416203601615860E-02
|
||||
chi_1_1= 0.409000000000004E+02 -.857570604539979E-03 -.418913296754402E-02
|
||||
chi_1_1= 0.410000000000004E+02 -.876420121067742E-03 -.422361749968816E-02
|
||||
chi_1_1= 0.411000000000004E+02 -.887570381830113E-03 -.426400451935165E-02
|
||||
chi_1_1= 0.412000000000004E+02 -.889468180845395E-03 -.430827713887464E-02
|
||||
chi_1_1= 0.413000000000004E+02 -.881114879780718E-03 -.435397590043313E-02
|
||||
chi_1_1= 0.414000000000004E+02 -.862216313759474E-03 -.439834713925717E-02
|
||||
chi_1_1= 0.415000000000004E+02 -.833294395118678E-03 -.443855514397420E-02
|
||||
chi_1_1= 0.416000000000004E+02 -.795727665734462E-03 -.447194783486994E-02
|
||||
chi_1_1= 0.417000000000005E+02 -.751691733187436E-03 -.449634683426672E-02
|
||||
chi_1_1= 0.418000000000005E+02 -.703985915083946E-03 -.451031624051571E-02
|
||||
chi_1_1= 0.419000000000005E+02 -.655757405810453E-03 -.451335790935192E-02
|
||||
chi_1_1= 0.420000000000005E+02 -.610161312634987E-03 -.450599009438180E-02
|
||||
chi_1_1= 0.421000000000005E+02 -.570013557173699E-03 -.448969022022190E-02
|
||||
chi_1_1= 0.422000000000005E+02 -.537495866223519E-03 -.446671353826377E-02
|
||||
chi_1_1= 0.423000000000005E+02 -.513956886991812E-03 -.443982595197644E-02
|
||||
chi_1_1= 0.424000000000005E+02 -.499827532898097E-03 -.441200218677353E-02
|
||||
chi_1_1= 0.425000000000005E+02 -.494642458168177E-03 -.438613722188322E-02
|
||||
chi_1_1= 0.426000000000005E+02 -.497141805807049E-03 -.436480387457189E-02
|
||||
chi_1_1= 0.427000000000005E+02 -.505421590862632E-03 -.435007042432768E-02
|
||||
chi_1_1= 0.428000000000005E+02 -.517105579975647E-03 -.434337623058759E-02
|
||||
chi_1_1= 0.429000000000005E+02 -.529521768769919E-03 -.434545431801536E-02
|
||||
chi_1_1= 0.430000000000005E+02 -.539877734883806E-03 -.435628847417266E-02
|
||||
chi_1_1= 0.431000000000005E+02 -.545437655973809E-03 -.437509699494287E-02
|
||||
chi_1_1= 0.432000000000005E+02 -.543707487128908E-03 -.440034338675964E-02
|
||||
chi_1_1= 0.433000000000005E+02 -.532632679510629E-03 -.442978336462023E-02
|
||||
chi_1_1= 0.434000000000005E+02 -.510804810593380E-03 -.446056439457521E-02
|
||||
chi_1_1= 0.435000000000005E+02 -.477660744416916E-03 -.448939554495717E-02
|
||||
chi_1_1= 0.436000000000005E+02 -.433643539721097E-03 -.451279845455718E-02
|
||||
chi_1_1= 0.437000000000005E+02 -.380283696967274E-03 -.452743335849632E-02
|
||||
chi_1_1= 0.438000000000005E+02 -.320159295063777E-03 -.453046961097488E-02
|
||||
chi_1_1= 0.439000000000005E+02 -.256709374610134E-03 -.451994534678055E-02
|
||||
chi_1_1= 0.440000000000005E+02 -.193906150647422E-03 -.449504686494563E-02
|
||||
chi_1_1= 0.441000000000005E+02 -.135829615546878E-03 -.445624477167903E-02
|
||||
chi_1_1= 0.442000000000005E+02 -.862180840427852E-04 -.440525293309452E-02
|
||||
chi_1_1= 0.443000000000005E+02 -.480766682002372E-04 -.434481890429711E-02
|
||||
chi_1_1= 0.444000000000005E+02 -.234082203458846E-04 -.427839427491597E-02
|
||||
chi_1_1= 0.445000000000005E+02 -.130957222547368E-04 -.420975517966356E-02
|
||||
chi_1_1= 0.446000000000005E+02 -.169266007066999E-04 -.414264123208784E-02
|
||||
chi_1_1= 0.447000000000005E+02 -.337219701359768E-04 -.408046047543266E-02
|
||||
chi_1_1= 0.448000000000005E+02 -.615237763822177E-04 -.402607994835392E-02
|
||||
chi_1_1= 0.449000000000005E+02 -.977984477382628E-04 -.398169698029136E-02
|
||||
chi_1_1= 0.450000000000005E+02 -.139630463702766E-03 -.394877150231907E-02
|
||||
chi_1_1= 0.451000000000005E+02 -.183896292942607E-03 -.392799554160896E-02
|
||||
chi_1_1= 0.452000000000005E+02 -.227423499143393E-03 -.391928060773724E-02
|
||||
chi_1_1= 0.453000000000005E+02 -.267148821144438E-03 -.392175390021599E-02
|
||||
chi_1_1= 0.454000000000005E+02 -.300291417803812E-03 -.393376739471371E-02
|
||||
chi_1_1= 0.455000000000005E+02 -.324552376863534E-03 -.395293721118417E-02
|
||||
chi_1_1= 0.456000000000005E+02 -.338338526756989E-03 -.397624080054615E-02
|
||||
chi_1_1= 0.457000000000005E+02 -.340988550119359E-03 -.400020164919655E-02
|
||||
chi_1_1= 0.458000000000005E+02 -.332956784205991E-03 -.402118011791907E-02
|
||||
chi_1_1= 0.459000000000005E+02 -.315893979772156E-03 -.403576195192865E-02
|
||||
chi_1_1= 0.460000000000005E+02 -.292566590194561E-03 -.404119722430956E-02
|
||||
chi_1_1= 0.461000000000005E+02 -.266585241577219E-03 -.403580602876547E-02
|
||||
chi_1_1= 0.462000000000005E+02 -.241965188255655E-03 -.401925300525805E-02
|
||||
chi_1_1= 0.463000000000005E+02 -.222597501718603E-03 -.399261502449358E-02
|
||||
chi_1_1= 0.464000000000005E+02 -.211742597538956E-03 -.395822145315404E-02
|
||||
chi_1_1= 0.465000000000005E+02 -.211649768089274E-03 -.391931120502684E-02
|
||||
chi_1_1= 0.466000000000005E+02 -.223361751330957E-03 -.387959577913201E-02
|
||||
chi_1_1= 0.467000000000005E+02 -.246705080192754E-03 -.384282540847282E-02
|
||||
chi_1_1= 0.468000000000005E+02 -.280421266085660E-03 -.381242991699506E-02
|
||||
chi_1_1= 0.469000000000005E+02 -.322375152007029E-03 -.379126508284152E-02
|
||||
chi_1_1= 0.470000000000005E+02 -.369783660731558E-03 -.378145852595741E-02
|
||||
chi_1_1= 0.471000000000005E+02 -.419429828101771E-03 -.378432738691318E-02
|
||||
chi_1_1= 0.472000000000005E+02 -.467851723231886E-03 -.380033488904899E-02
|
||||
chi_1_1= 0.473000000000005E+02 -.511515862016977E-03 -.382906035617644E-02
|
||||
chi_1_1= 0.474000000000005E+02 -.546996538669413E-03 -.386917234739351E-02
|
||||
chi_1_1= 0.475000000000005E+02 -.571184910673502E-03 -.391841315983323E-02
|
||||
chi_1_1= 0.476000000000005E+02 -.581543831854953E-03 -.397362152075447E-02
|
||||
chi_1_1= 0.477000000000005E+02 -.576405593174460E-03 -.403083433409356E-02
|
||||
chi_1_1= 0.478000000000005E+02 -.555281028576951E-03 -.408551119508215E-02
|
||||
chi_1_1= 0.479000000000005E+02 -.519115991651780E-03 -.413290929087484E-02
|
||||
chi_1_1= 0.480000000000005E+02 -.470408218541775E-03 -.416859706600583E-02
|
||||
chi_1_1= 0.481000000000005E+02 -.413101654624149E-03 -.418903902824862E-02
|
||||
chi_1_1= 0.482000000000005E+02 -.352218534326024E-03 -.419213233895423E-02
|
||||
chi_1_1= 0.483000000000005E+02 -.293265439157120E-03 -.417755782704068E-02
|
||||
chi_1_1= 0.484000000000005E+02 -.241528538587153E-03 -.414684371855443E-02
|
||||
chi_1_1= 0.485000000000005E+02 -.201415670576057E-03 -.410312191285705E-02
|
||||
chi_1_1= 0.486000000000005E+02 -.175985256220119E-03 -.405064792952067E-02
|
||||
chi_1_1= 0.487000000000005E+02 -.166734059708920E-03 -.399421408167589E-02
|
||||
chi_1_1= 0.488000000000006E+02 -.173633425770049E-03 -.393858933733249E-02
|
||||
chi_1_1= 0.489000000000006E+02 -.195343814364738E-03 -.388807814636709E-02
|
||||
chi_1_1= 0.490000000000006E+02 -.229517301418492E-03 -.384623240950171E-02
|
||||
chi_1_1= 0.491000000000006E+02 -.273111691286565E-03 -.381570230714110E-02
|
||||
chi_1_1= 0.492000000000006E+02 -.322670937948845E-03 -.379818577265285E-02
|
||||
chi_1_1= 0.493000000000006E+02 -.374558535613849E-03 -.379443250037334E-02
|
||||
chi_1_1= 0.494000000000006E+02 -.425154052633190E-03 -.380426936972778E-02
|
||||
chi_1_1= 0.495000000000006E+02 -.471035003381595E-03 -.382663232426579E-02
|
||||
chi_1_1= 0.496000000000006E+02 -.509166987543361E-03 -.385960932750392E-02
|
||||
chi_1_1= 0.497000000000006E+02 -.537115495966541E-03 -.390051582571251E-02
|
||||
chi_1_1= 0.498000000000006E+02 -.553274389925745E-03 -.394603399797210E-02
|
||||
chi_1_1= 0.499000000000006E+02 -.557082012732171E-03 -.399244507953041E-02
|
||||
|
|
@ -0,0 +1,501 @@
|
|||
# \hbar \omega(eV) Re(1/eps) -Im(1/eps) Re(eps) Im(eps)
|
||||
0.000000000000000E+00 0.155203648548671E-01 -.931736812523183E-10 0.644314749911570E+02 -.386802615117658E-06
|
||||
0.100000000000000E+00 0.154106434639837E-01 0.122995700645130E-02 0.644794838419474E+02 0.514624798822419E+01
|
||||
0.200000000000000E+00 0.150807211353707E-01 0.248124249452949E-02 0.645621062229575E+02 0.106224523389008E+02
|
||||
0.300000000000000E+00 0.145283992193654E-01 0.377654604437067E-02 0.644741857728368E+02 0.167595705189509E+02
|
||||
0.400000000000000E+00 0.137503013392248E-01 0.514141696683998E-02 0.638050355599614E+02 0.238575347772202E+02
|
||||
0.500000000000000E+00 0.127424420545365E-01 0.660604318036374E-02 0.618536215153909E+02 0.320666708032688E+02
|
||||
0.600000000000000E+00 0.115013480752441E-01 0.820745538547121E-02 0.576094778201249E+02 0.411105912016261E+02
|
||||
0.700000000000000E+00 0.100261911839574E-01 0.999225925369053E-02 0.500384461789624E+02 0.498690996110329E+02
|
||||
0.800000000000000E+00 0.832273567448993E-02 0.120198147254824E-01 0.389378908235246E+02 0.562346627124513E+02
|
||||
0.900000000000000E+00 0.641037415441459E-02 0.143652231991278E-01 0.259054697943796E+02 0.580524391728753E+02
|
||||
0.100000000000000E+01 0.433385115051910E-02 0.171201108829649E-01 0.138958725295422E+02 0.548931816665677E+02
|
||||
0.110000000000000E+01 0.218035108078973E-02 0.203865902720878E-01 0.518677991652123E+01 0.484971241197139E+02
|
||||
0.120000000000000E+01 0.979980201172292E-04 0.242570553841747E-01 0.166545941413824E+00 0.412244463719974E+02
|
||||
0.130000000000000E+01 -.169770974600070E-02 0.287754835235646E-01 -.204319165282878E+01 0.346312600725536E+02
|
||||
0.140000000000000E+01 -.294769865542532E-02 0.338922650340881E-01 -.254688392695366E+01 0.292837481553613E+02
|
||||
0.150000000000000E+01 -.340266166493541E-02 0.394414474181553E-01 -.217116443124913E+01 0.251667301024203E+02
|
||||
0.160000000000000E+01 -.287764340129248E-02 0.451539010729842E-01 -.140567887565535E+01 0.220568972733791E+02
|
||||
0.170000000000000E+01 -.128846351838741E-02 0.506888053669161E-01 -.501149722719958E+00 0.197154831255362E+02
|
||||
0.180000000000000E+01 0.132230973636438E-02 0.556703539839196E-01 0.426422663517403E+00 0.179527534071170E+02
|
||||
0.190000000000000E+01 0.476640520575067E-02 0.597381562272586E-01 0.132718450341301E+01 0.166338260774866E+02
|
||||
0.200000000000000E+01 0.871509712857099E-02 0.626151414989408E-01 0.218062298001884E+01 0.156670676683680E+02
|
||||
0.210000000000000E+01 0.127461980811185E-01 0.641730248543076E-01 0.297763654213590E+01 0.149914462814321E+02
|
||||
0.220000000000000E+01 0.164264998057181E-01 0.644629055046796E-01 0.371195497463669E+01 0.145669135602665E+02
|
||||
0.230000000000000E+01 0.193978317201734E-01 0.636928976053835E-01 0.437571947838162E+01 0.143677013341959E+02
|
||||
0.240000000000000E+01 0.214315980643262E-01 0.621644741877557E-01 0.495673227934702E+01 0.143774932186687E+02
|
||||
0.250000000000000E+01 0.224373336130095E-01 0.601987884977743E-01 0.543628546081909E+01 0.145854139495268E+02
|
||||
0.260000000000000E+01 0.224356088417407E-01 0.580807819689992E-01 0.578724517214180E+01 0.149818856004905E+02
|
||||
0.270000000000000E+01 0.215166215212502E-01 0.560317225610801E-01 0.597266021646675E+01 0.155534845407840E+02
|
||||
0.280000000000000E+01 0.198019971745188E-01 0.542057894670312E-01 0.594585522205705E+01 0.162761247528612E+02
|
||||
0.290000000000000E+01 0.174178745861464E-01 0.527004710929352E-01 0.565382872521385E+01 0.171065324775347E+02
|
||||
0.300000000000000E+01 0.144798591658160E-01 0.515717336122748E-01 0.504646030518525E+01 0.179735661489265E+02
|
||||
0.310000000000000E+01 0.110869904644147E-01 0.508485402767346E-01 0.409341305897696E+01 0.187737221806737E+02
|
||||
0.320000000000000E+01 0.732135659628996E-02 0.505444607415690E-01 0.280689756549207E+01 0.193779830197743E+02
|
||||
0.330000000000000E+01 0.325074581460971E-02 0.506659781523742E-01 0.126114791069943E+01 0.196561946502364E+02
|
||||
0.340000000000000E+01 -.106729700735197E-02 0.512178938349987E-01 -.406680467913746E+00 0.195159518736519E+02
|
||||
0.350000000000000E+01 -.558087303459542E-02 0.522063841184627E-01 -.202451076329620E+01 0.189383248652002E+02
|
||||
0.360000000000000E+01 -.102389842709469E-01 0.536401175113201E-01 -.343348233977594E+01 0.179873697727236E+02
|
||||
0.370000000000000E+01 -.149868292957507E-01 0.555295845843844E-01 -.453028896215574E+01 0.167857429447774E+02
|
||||
0.380000000000000E+01 -.197613542054271E-01 0.578845280775819E-01 -.528218899986195E+01 0.154724729031795E+02
|
||||
0.390000000000000E+01 -.244875181057467E-01 0.607091645355952E-01 -.571438501446900E+01 0.141670355715520E+02
|
||||
0.400000000000000E+01 -.290761980104108E-01 0.639948759203799E-01 -.588495342559044E+01 0.129524109078164E+02
|
||||
0.410000000000000E+01 -.334252902078853E-01 0.677104129672915E-01 -.586208050169546E+01 0.118749572299501E+02
|
||||
0.420000000000000E+01 -.374261317907545E-01 0.717906436899469E-01 -.570989290859216E+01 0.109526918143798E+02
|
||||
0.430000000000000E+01 -.409773092654047E-01 0.761266438401017E-01 -.548235010086713E+01 0.101849760518026E+02
|
||||
0.440000000000000E+01 -.440063645541178E-01 0.805620930892045E-01 -.522218485037315E+01 0.956021126279172E+01
|
||||
0.450000000000000E+01 -.464961748388315E-01 0.849021368619849E-01 -.496209705139098E+01 0.906080219372808E+01
|
||||
0.460000000000000E+01 -.485076204894919E-01 0.889388302429865E-01 -.472640799972305E+01 0.866587959798037E+01
|
||||
0.470000000000000E+01 -.501868247914679E-01 0.924905524927646E-01 -.453227030871751E+01 0.835263411546014E+01
|
||||
0.480000000000000E+01 -.517482408090459E-01 0.954436533440471E-01 -.439014255975660E+01 0.809711089794401E+01
|
||||
0.490000000000000E+01 -.534352795532871E-01 0.977796461087370E-01 -.430367825355317E+01 0.787517423163570E+01
|
||||
0.500000000000000E+01 -.554721045907673E-01 0.995761961324694E-01 -.426952410693753E+01 0.766408581396202E+01
|
||||
0.510000000000000E+01 -.580245705584439E-01 0.100982843891015E+00 -.427771463363773E+01 0.744470462946125E+01
|
||||
0.520000000000000E+01 -.611818765934162E-01 0.102183624108772E+00 -.431322563314117E+01 0.720378405066188E+01
|
||||
0.530000000000000E+01 -.649592175882165E-01 0.103361197492753E+00 -.435873207721596E+01 0.693548635248400E+01
|
||||
0.540000000000000E+01 -.693137787528777E-01 0.104671662274131E+00 -.439792702734154E+01 0.664136829350187E+01
|
||||
0.550000000000000E+01 -.741650388164976E-01 0.106231804234593E+00 -.441835986638245E+01 0.632872776517866E+01
|
||||
0.560000000000000E+01 -.794133405693580E-01 0.108115815654387E+00 -.441295346839128E+01 0.600793343107484E+01
|
||||
0.570000000000000E+01 -.849545104751896E-01 0.110357350310752E+00 -.437999849606786E+01 0.568969235049961E+01
|
||||
0.580000000000000E+01 -.906909010234529E-01 0.112953826489053E+00 -.432202946898410E+01 0.538300712873011E+01
|
||||
0.590000000000000E+01 -.965402185655324E-01 0.115871587450311E+00 -.424422781949249E+01 0.509409883520759E+01
|
||||
0.600000000000000E+01 -.102443301450675E+00 0.119051957250069E+00 -.415288258170787E+01 0.482617011147470E+01
|
||||
0.610000000000000E+01 -.108371154111604E+00 0.122419010762055E+00 -.405417995050963E+01 0.457971222195927E+01
|
||||
0.619999999999999E+01 -.114330474631415E+00 0.125889887145204E+00 -.395337403764248E+01 0.435308095279120E+01
|
||||
0.629999999999999E+01 -.120366076063030E+00 0.129387734928429E+00 -.385428253115492E+01 0.414316809845329E+01
|
||||
0.639999999999999E+01 -.126558439862458E+00 0.132856122066013E+00 -.375903639252986E+01 0.394609003049726E+01
|
||||
0.649999999999999E+01 -.133015433178337E+00 0.136272514971735E+00 -.366804508245278E+01 0.375786265151187E+01
|
||||
0.659999999999999E+01 -.139858812598058E+00 0.139657932407617E+00 -.358017246062985E+01 0.357503023389176E+01
|
||||
0.669999999999999E+01 -.147207835051451E+00 0.143080580025712E+00 -.349312181759680E+01 0.339518542329987E+01
|
||||
0.679999999999999E+01 -.155163197552391E+00 0.146652991894430E+00 -.340399179073628E+01 0.321729371635950E+01
|
||||
0.689999999999999E+01 -.163794103556938E+00 0.150524129314069E+00 -.330990646209541E+01 0.304175045070978E+01
|
||||
0.699999999999999E+01 -.173129728823752E+00 0.154869065358058E+00 -.320858202091074E+01 0.287016044026140E+01
|
||||
0.709999999999999E+01 -.183154524208855E+00 0.159878836614360E+00 -.309870362831378E+01 0.270491342350118E+01
|
||||
0.719999999999999E+01 -.193805448070629E+00 0.165751955913093E+00 -.298005144288093E+01 0.254868663547135E+01
|
||||
0.729999999999999E+01 -.204968753284875E+00 0.172687506221906E+00 -.285340001857767E+01 0.240400805276342E+01
|
||||
0.739999999999999E+01 -.216474323878456E+00 0.180878168767760E+00 -.272027698501740E+01 0.227296572995555E+01
|
||||
0.749999999999999E+01 -.228086586176801E+00 0.190500191814355E+00 -.258268300471538E+01 0.215708260639484E+01
|
||||
0.759999999999999E+01 -.239492699625782E+00 0.201696210460381E+00 -.244285297484781E+01 0.205732445501913E+01
|
||||
0.769999999999999E+01 -.250291357577583E+00 0.214546141524594E+00 -.230310090513601E+01 0.197418487606216E+01
|
||||
0.779999999999999E+01 -.259989557580395E+00 0.229021820413320E+00 -.216575730346886E+01 0.190779077756038E+01
|
||||
0.789999999999999E+01 -.268020166667927E+00 0.244924327278943E+00 -.203318619487576E+01 0.185798243170920E+01
|
||||
0.799999999999999E+01 -.273798285873014E+00 0.261811753003831E+00 -.190785713649209E+01 0.182433363230596E+01
|
||||
0.810000000000000E+01 -.276833888664477E+00 0.278941497754962E+00 -.179243900058562E+01 0.180608530938834E+01
|
||||
0.820000000000000E+01 -.276902363140338E+00 0.295271544524152E+00 -.168986951594565E+01 0.180197227773267E+01
|
||||
0.830000000000000E+01 -.274235935486970E+00 0.309573605163609E+00 -.160333294598192E+01 0.180993624881374E+01
|
||||
0.840000000000000E+01 -.269649024878176E+00 0.320681014031156E+00 -.153605110926706E+01 0.182675397230153E+01
|
||||
0.849999999999999E+01 -.264493305139922E+00 0.327814862277050E+00 -.149078097185287E+01 0.184768441951551E+01
|
||||
0.859999999999999E+01 -.260402486021763E+00 0.330847619461253E+00 -.146896299783219E+01 0.186635280766417E+01
|
||||
0.869999999999999E+01 -.258914629817459E+00 0.330361689047299E+00 -.146963929214291E+01 0.187518379778271E+01
|
||||
0.879999999999999E+01 -.261145908719027E+00 0.327472679772627E+00 -.148855759944959E+01 0.186662677764613E+01
|
||||
0.889999999999999E+01 -.267649149714590E+00 0.323524511124092E+00 -.151811009139932E+01 0.183503600021242E+01
|
||||
0.899999999999999E+01 -.278466166510921E+00 0.319808717259824E+00 -.154857404405098E+01 0.177848348621691E+01
|
||||
0.909999999999999E+01 -.293288143882683E+00 0.317400497206170E+00 -.157039278359638E+01 0.169950085170116E+01
|
||||
0.919999999999999E+01 -.311626780764851E+00 0.317117320132088E+00 -.157646308367863E+01 0.160423872157691E+01
|
||||
0.929999999999999E+01 -.332939573547795E+00 0.319556974172514E+00 -.156335039990330E+01 0.150051109287185E+01
|
||||
0.939999999999999E+01 -.356695855535328E+00 0.325167248776184E+00 -.153110907238759E+01 0.139577322505565E+01
|
||||
0.949999999999999E+01 -.382393460774833E+00 0.334315365606481E+00 -.148219389937255E+01 0.129583856994932E+01
|
||||
0.959999999999999E+01 -.409541275925129E+00 0.347341769917665E+00 -.142019198278969E+01 0.120449885255334E+01
|
||||
0.969999999999999E+01 -.437619894862317E+00 0.364592448246573E+00 -.134885180255839E+01 0.112376330873003E+01
|
||||
0.979999999999999E+01 -.466028230363619E+00 0.386426726119901E+00 -.127153656744051E+01 0.105434752850571E+01
|
||||
0.989999999999999E+01 -.494021910183606E+00 0.413195957428449E+00 -.119102109685635E+01 0.996160478489990E+00
|
||||
0.999999999999999E+01 -.520651415383668E+00 0.445185193737856E+00 -.110949753522097E+01 0.948680557806692E+00
|
||||
0.101000000000000E+02 -.544715488995835E+00 0.482507784066846E+00 -.102867977245332E+01 0.911202283665247E+00
|
||||
0.102000000000000E+02 -.564758749185218E+00 0.524946644576250E+00 -.949938431106537E+00 0.882973469083632E+00
|
||||
0.103000000000000E+02 -.579158452739492E+00 0.571753014571710E+00 -.874431069567850E+00 0.863250113497811E+00
|
||||
0.104000000000000E+02 -.586351968845156E+00 0.621451137899916E+00 -.803210709218896E+00 0.851291094324437E+00
|
||||
0.105000000000000E+02 -.585229640556068E+00 0.671751695684628E+00 -.737302690603682E+00 0.846307668516682E+00
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|
||||
0.495000000000006E+02 0.969728984841570E+00 0.245918125536302E+00 0.968905387639407E+00 0.245709265655532E+00
|
||||
0.496000000000006E+02 0.967278436873171E+00 0.248037389195552E+00 0.970042942000293E+00 0.248746286042633E+00
|
||||
0.497000000000006E+02 0.965482328906544E+00 0.250666241018581E+00 0.970344051648661E+00 0.251928480345137E+00
|
||||
0.498000000000006E+02 0.964443879278659E+00 0.253591461591494E+00 0.969816053429676E+00 0.255004024337913E+00
|
||||
0.499000000000006E+02 0.964199182797796E+00 0.256574064886971E+00 0.968547656799999E+00 0.257731196806086E+00
|
||||
|
|
@ -0,0 +1,31 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='Bi'
|
||||
pseudo_dir = '/scratch/timrov/QE_GitLab_Timrov/q-e/pseudo/'
|
||||
outdir='/scratch/timrov/QE_GitLab_Timrov/q-e/tempdir/'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
celldm(1) = 8.880,
|
||||
celldm(4) = 0.530,
|
||||
nat = 2,
|
||||
ntyp = 1,
|
||||
ecutwfc= 20,
|
||||
ecutrho= 160,
|
||||
occupations = 'smearing',
|
||||
smearing = 'mv',
|
||||
degauss = 0.02,
|
||||
lspinorb = .true.
|
||||
noncolin = .true.
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Bi 208.98038 Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF
|
||||
ATOMIC_POSITIONS {alat}
|
||||
Bi 0.235588863 0.235588863 0.235588863
|
||||
Bi -0.235588863 -0.235588863 -0.235588863
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
|
|
@ -0,0 +1,353 @@
|
|||
|
||||
Program PWSCF v.6.4.1 starts on 13May2019 at 17:37:32
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
Waiting for input...
|
||||
Reading input from standard input
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 106 53 15 2016 718 119
|
||||
Max 107 54 16 2017 719 122
|
||||
Sum 851 431 127 16133 5751 965
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 5
|
||||
lattice parameter (alat) = 8.8800 a.u.
|
||||
unit-cell volume = 472.3570 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 30.00
|
||||
number of Kohn-Sham states= 38
|
||||
kinetic-energy cutoff = 20.0000 Ry
|
||||
charge density cutoff = 160.0000 Ry
|
||||
convergence threshold = 1.0E-10
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = LDA ( 1 1 0 0 0 0)
|
||||
Non magnetic calculation with spin-orbit
|
||||
|
||||
|
||||
celldm(1)= 8.880000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.530000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.484768 -0.279881 0.828654 )
|
||||
a(2) = ( 0.000000 0.559762 0.828654 )
|
||||
a(3) = ( -0.484768 -0.279881 0.828654 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.031421 -0.595491 0.402259 )
|
||||
b(2) = ( 0.000000 1.190983 0.402259 )
|
||||
b(3) = ( -1.031421 -0.595491 0.402259 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Bi read from file:
|
||||
/scratch/timrov/QE_GitLab_Timrov/q-e/pseudo/Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF
|
||||
MD5 check sum: 647e51ba2e523f58121758105f942527
|
||||
Pseudo is Ultrasoft + core correction, Zval = 15.0
|
||||
Generated using "atomic" code by A. Dal Corso v.6.2.2
|
||||
Using radial grid of 1283 points, 10 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 1
|
||||
l(6) = 1
|
||||
l(7) = 2
|
||||
l(8) = 2
|
||||
l(9) = 2
|
||||
l(10) = 2
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Bi 15.00 208.98038 Bi( 1.00)
|
||||
|
||||
2 Sym. Ops., with inversion, found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Bi tau( 1) = ( 0.2355889 0.2355889 0.2355889 )
|
||||
2 Bi tau( 2) = ( -0.2355889 -0.2355889 -0.2355889 )
|
||||
|
||||
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k( 2) = ( 0.5157106 0.2977457 -0.2011295), wk = 0.1250000
|
||||
k( 3) = ( 0.5157106 -0.2977457 -0.4022590), wk = 0.1250000
|
||||
k( 4) = ( 0.0000000 0.0000000 -0.6033885), wk = 0.1250000
|
||||
k( 5) = ( -0.5157106 0.2977457 -0.2011295), wk = 0.1250000
|
||||
k( 6) = ( 0.0000000 -0.5954913 -0.2011295), wk = 0.1250000
|
||||
k( 7) = ( 0.0000000 0.5954913 -0.4022590), wk = 0.1250000
|
||||
k( 8) = ( -0.5157106 -0.2977457 -0.4022590), wk = 0.1250000
|
||||
|
||||
Dense grid: 16133 G-vectors FFT dimensions: ( 36, 36, 36)
|
||||
|
||||
Smooth grid: 5751 G-vectors FFT dimensions: ( 25, 25, 25)
|
||||
|
||||
Estimated max dynamical RAM per process > 27.48 MB
|
||||
|
||||
Estimated total dynamical RAM > 219.81 MB
|
||||
|
||||
Check: negative core charge= -0.000001
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 29.99866, renormalised to 30.00000
|
||||
Starting wfcs are 36 randomized atomic wfcs + 2 random wfcs
|
||||
|
||||
total cpu time spent up to now is 1.2 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 1.6 secs
|
||||
|
||||
total energy = -295.44200075 Ry
|
||||
Harris-Foulkes estimate = -297.29705066 Ry
|
||||
estimated scf accuracy < 2.43257564 Ry
|
||||
|
||||
iteration # 2 ecut= 20.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.11E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.9 secs
|
||||
|
||||
total energy = -295.95320719 Ry
|
||||
Harris-Foulkes estimate = -296.05761675 Ry
|
||||
estimated scf accuracy < 0.16515870 Ry
|
||||
|
||||
iteration # 3 ecut= 20.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.51E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 2.2 secs
|
||||
|
||||
total energy = -295.97913192 Ry
|
||||
Harris-Foulkes estimate = -295.98246063 Ry
|
||||
estimated scf accuracy < 0.00701031 Ry
|
||||
|
||||
iteration # 4 ecut= 20.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.34E-05, avg # of iterations = 3.2
|
||||
|
||||
total cpu time spent up to now is 2.5 secs
|
||||
|
||||
total energy = -295.97978776 Ry
|
||||
Harris-Foulkes estimate = -295.97998487 Ry
|
||||
estimated scf accuracy < 0.00036104 Ry
|
||||
|
||||
iteration # 5 ecut= 20.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.20E-06, avg # of iterations = 2.9
|
||||
|
||||
total cpu time spent up to now is 2.8 secs
|
||||
|
||||
total energy = -295.97986619 Ry
|
||||
Harris-Foulkes estimate = -295.97987172 Ry
|
||||
estimated scf accuracy < 0.00001770 Ry
|
||||
|
||||
iteration # 6 ecut= 20.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.90E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.1 secs
|
||||
|
||||
total energy = -295.97986852 Ry
|
||||
Harris-Foulkes estimate = -295.97986882 Ry
|
||||
estimated scf accuracy < 0.00000054 Ry
|
||||
|
||||
iteration # 7 ecut= 20.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.80E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.5 secs
|
||||
|
||||
total energy = -295.97986867 Ry
|
||||
Harris-Foulkes estimate = -295.97986869 Ry
|
||||
estimated scf accuracy < 0.00000005 Ry
|
||||
|
||||
iteration # 8 ecut= 20.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.54E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.8 secs
|
||||
|
||||
total energy = -295.97986868 Ry
|
||||
Harris-Foulkes estimate = -295.97986868 Ry
|
||||
estimated scf accuracy < 1.8E-09 Ry
|
||||
|
||||
iteration # 9 ecut= 20.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.06E-12, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 4.3 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 713 PWs) bands (ev):
|
||||
|
||||
-10.9959 -10.9959 -9.9246 -9.9246 -9.9209 -9.9209 -9.3283 -9.3283
|
||||
-8.8044 -8.8044 -8.0384 -8.0384 -7.9529 -7.9529 -7.3291 -7.3291
|
||||
-7.2886 -7.2886 -6.8733 -6.8733 -4.8031 -4.8031 1.0057 1.0057
|
||||
6.0359 6.0359 8.0000 8.0000 9.3094 9.3094 9.6673 9.6673
|
||||
11.9135 11.9135 12.9577 12.9577 14.7019 14.7019
|
||||
|
||||
k = 0.5157 0.2977-0.2011 ( 724 PWs) bands (ev):
|
||||
|
||||
-10.8715 -10.8715 -10.5218 -10.5218 -10.4586 -10.4586 -10.1760 -10.1760
|
||||
-8.6731 -8.6731 -8.4339 -8.4339 -8.4224 -8.4224 -8.0287 -8.0287
|
||||
-7.8776 -7.8776 -7.6824 -7.6824 -3.0272 -3.0272 -1.9872 -1.9872
|
||||
6.2304 6.2304 7.1136 7.1136 8.7547 8.7547 9.0081 9.0081
|
||||
12.0897 12.0897 12.2552 12.2552 16.6493 16.6493
|
||||
|
||||
k = 0.5157-0.2977-0.4023 ( 716 PWs) bands (ev):
|
||||
|
||||
-10.6043 -10.6043 -10.4877 -10.4877 -10.0033 -10.0033 -9.9312 -9.9312
|
||||
-8.4462 -8.4462 -8.3418 -8.3418 -7.8567 -7.8567 -7.7232 -7.7232
|
||||
-7.6282 -7.6282 -7.5411 -7.5411 -2.9578 -2.9578 -1.4898 -1.4898
|
||||
5.0152 5.0152 5.2261 5.2261 7.4948 7.4948 10.4388 10.4388
|
||||
14.4325 14.4325 15.3745 15.3745 16.3629 16.3629
|
||||
|
||||
k = 0.0000 0.0000-0.6034 ( 718 PWs) bands (ev):
|
||||
|
||||
-10.4136 -10.4136 -10.3201 -10.3201 -10.2156 -10.2156 -10.0317 -10.0317
|
||||
-8.4130 -8.4130 -8.3046 -8.3046 -7.9460 -7.9460 -7.7622 -7.7622
|
||||
-7.5255 -7.5255 -7.5141 -7.5141 -3.1400 -3.1400 -2.0710 -2.0710
|
||||
6.4781 6.4781 7.3125 7.3125 9.1272 9.1272 9.2143 9.2143
|
||||
12.2490 12.2490 12.3995 12.3995 16.5934 16.5934
|
||||
|
||||
k =-0.5157 0.2977-0.2011 ( 724 PWs) bands (ev):
|
||||
|
||||
-10.7677 -10.7677 -10.7289 -10.7289 -10.3167 -10.3167 -10.2723 -10.2723
|
||||
-8.6274 -8.6274 -8.5802 -8.5802 -8.2478 -8.2478 -8.0861 -8.0861
|
||||
-7.8040 -7.8040 -7.7140 -7.7140 -3.2915 -3.2915 -1.5945 -1.5945
|
||||
6.0923 6.0923 7.0630 7.0630 8.6548 8.6548 9.1702 9.1702
|
||||
11.8731 11.8731 12.3492 12.3492 16.4508 16.4508
|
||||
|
||||
k = 0.0000-0.5955-0.2011 ( 724 PWs) bands (ev):
|
||||
|
||||
-10.7551 -10.7551 -10.6574 -10.6574 -10.5279 -10.5279 -10.1863 -10.1863
|
||||
-8.6801 -8.6801 -8.4720 -8.4720 -8.3337 -8.3337 -7.9462 -7.9462
|
||||
-7.9323 -7.9323 -7.6108 -7.6108 -4.1367 -4.1367 0.0283 0.0283
|
||||
6.1791 6.1791 6.2767 6.2767 8.1252 8.1252 9.9538 9.9538
|
||||
11.0107 11.0107 11.1314 11.1314 15.8861 15.8861
|
||||
|
||||
k = 0.0000 0.5955-0.4023 ( 716 PWs) bands (ev):
|
||||
|
||||
-11.0168 -11.0168 -10.1525 -10.1525 -10.1138 -10.1138 -9.6824 -9.6824
|
||||
-8.6627 -8.6627 -8.1559 -8.1559 -8.0811 -8.0811 -7.7518 -7.7518
|
||||
-7.6386 -7.6386 -7.2920 -7.2920 -2.9795 -2.9795 -1.5060 -1.5060
|
||||
5.0690 5.0690 5.4469 5.4469 7.2764 7.2764 10.4984 10.4984
|
||||
14.2023 14.2023 15.2254 15.2254 16.1705 16.1705
|
||||
|
||||
k =-0.5157-0.2977-0.4023 ( 716 PWs) bands (ev):
|
||||
|
||||
-10.8723 -10.8723 -10.2828 -10.2828 -10.2405 -10.2405 -9.6647 -9.6647
|
||||
-8.5995 -8.5995 -8.1478 -8.1478 -8.0807 -8.0807 -7.7626 -7.7626
|
||||
-7.6095 -7.6095 -7.3098 -7.3098 -3.1822 -3.1822 -1.1129 -1.1129
|
||||
4.8582 4.8582 5.1283 5.1283 7.6587 7.6587 10.2271 10.2271
|
||||
14.6813 14.6813 15.1822 15.1822 16.5699 16.5699
|
||||
|
||||
the Fermi energy is 9.1404 ev
|
||||
|
||||
! total energy = -295.97986868 Ry
|
||||
Harris-Foulkes estimate = -295.97986868 Ry
|
||||
estimated scf accuracy < 2.8E-11 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -101.23533940 Ry
|
||||
hartree contribution = 68.62377907 Ry
|
||||
xc contribution = -61.78800184 Ry
|
||||
ewald contribution = -201.57852062 Ry
|
||||
smearing contrib. (-TS) = -0.00178588 Ry
|
||||
|
||||
convergence has been achieved in 9 iterations
|
||||
|
||||
Writing output data file Bi.save/
|
||||
|
||||
init_run : 0.21s CPU 0.23s WALL ( 1 calls)
|
||||
electrons : 3.02s CPU 3.16s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
hinit0 : 0.11s CPU 0.11s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.91s CPU 2.02s WALL ( 9 calls)
|
||||
sum_band : 0.64s CPU 0.66s WALL ( 9 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls)
|
||||
newd : 0.43s CPU 0.43s WALL ( 10 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.01s WALL ( 152 calls)
|
||||
cegterg : 1.80s CPU 1.90s WALL ( 72 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.12s CPU 0.13s WALL ( 72 calls)
|
||||
addusdens : 0.24s CPU 0.24s WALL ( 9 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.14s CPU 1.18s WALL ( 257 calls)
|
||||
s_psi : 0.11s CPU 0.09s WALL ( 257 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 177 calls)
|
||||
cdiaghg : 0.43s CPU 0.50s WALL ( 249 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:pot : 1.13s CPU 1.18s WALL ( 257 calls)
|
||||
h_psi:calbec : 0.03s CPU 0.04s WALL ( 257 calls)
|
||||
vloc_psi : 1.02s CPU 1.04s WALL ( 257 calls)
|
||||
add_vuspsi : 0.08s CPU 0.10s WALL ( 257 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.04s CPU 0.05s WALL ( 329 calls)
|
||||
fft : 0.02s CPU 0.02s WALL ( 139 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 76 calls)
|
||||
fftw : 1.07s CPU 1.07s WALL ( 35816 calls)
|
||||
interpolate : 0.01s CPU 0.01s WALL ( 40 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatt_xy : 0.16s CPU 0.14s WALL ( 36031 calls)
|
||||
fft_scatt_yz : 0.51s CPU 0.48s WALL ( 36031 calls)
|
||||
|
||||
PWSCF : 4.19s CPU 4.34s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:37:36 13May2019
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
&lr_input
|
||||
prefix = 'Bi',
|
||||
outdir = '/scratch/timrov/QE_GitLab_Timrov/q-e/tempdir/',
|
||||
restart_step = 250,
|
||||
restart = .false.
|
||||
/
|
||||
&lr_control
|
||||
itermax = 500,
|
||||
q1 = 0.000,
|
||||
q2 = 0.000,
|
||||
q3 = 0.150
|
||||
/
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,13 @@
|
|||
&lr_input
|
||||
prefix = 'Bi',
|
||||
outdir = '/scratch/timrov/QE_GitLab_Timrov/q-e/tempdir/',
|
||||
eels = .true.
|
||||
itermax0 = 500,
|
||||
itermax = 10000,
|
||||
extrapolation = "osc",
|
||||
epsil = 0.035,
|
||||
units = 1,
|
||||
start = 0.0,
|
||||
end = 50.0,
|
||||
increment = 0.1
|
||||
/
|
||||
|
|
@ -0,0 +1,48 @@
|
|||
Warning: Only a single CPU will be used!
|
||||
|
||||
Program TDDFPT_PP v.6.4.1 starts on 13May2019 at 17:38:51
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
|
||||
Reading 500 Lanczos steps
|
||||
500 steps will be considered
|
||||
|
||||
Lanczos coefficients:
|
||||
Average = 10.41484769
|
||||
Average oscillation amplitude = 0.04860237
|
||||
|
||||
Data ready, starting to calculate observables...
|
||||
|
||||
Broadening = 0.03500000 Ry
|
||||
|
||||
Output file name for the susceptibility: Bi.plot_chi.dat
|
||||
|
||||
Output file name for the inverse and direct dielectric function: Bi.plot_eps.dat
|
||||
|
||||
Functions are reported in \hbar.\omega Energy unit is (eV)
|
||||
|
||||
The f-sum rule is given by Eq.(6) in Comput. Phys. Commun. 196, 460 (2015).
|
||||
Integration in the range from 0.00 to 50.00 eV.
|
||||
The number of valence (and semicore) electrons in the unit cell: 16.00
|
||||
The exact number of electrons: 30.00
|
||||
The violation of the f-sum rule: 46.66 %
|
||||
|
||||
TDDFPT_PP : 0.34s CPU 0.44s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:38:51 13May2019
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,167 @@
|
|||
#!/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, turbo_eels.x, and turbo_spectrum.x"
|
||||
$ECHO "to calculate the electron energy loss spectrum of bulk bismuth."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../../../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x turbo_eels.x turbo_spectrum.x"
|
||||
PSEUDO_LIST="Bi.rel-pz-dn-rrkjus_psl.1.0.0.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
|
||||
$ECHO " done"
|
||||
|
||||
# check for pseudopotentials
|
||||
for FILE in $PSEUDO_LIST ; do
|
||||
if test ! -r $PSEUDO_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
|
||||
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
|
||||
fi
|
||||
if test $? != 0; 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 $PARA_POSTFIX"
|
||||
TURBO_EELS_COMMAND="$PARA_PREFIX $BIN_DIR/turbo_eels.x $PARA_POSTFIX"
|
||||
TURBO_SPECTRUM_COMMAND="$PARA_PREFIX $BIN_DIR/turbo_spectrum.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running turbo_eels.x as: $TURBO_EELS_COMMAND"
|
||||
$ECHO " running turbo_spectrum.x as: $TURBO_SPECTRUM_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
|
||||
PREFIX='Bi'
|
||||
|
||||
# self-consistent calculation
|
||||
cat > $PREFIX.scf.in << EOF
|
||||
&control
|
||||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='$PREFIX'
|
||||
pseudo_dir = '$PSEUDO_DIR/'
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
celldm(1) = 8.880,
|
||||
celldm(4) = 0.530,
|
||||
nat = 2,
|
||||
ntyp = 1,
|
||||
ecutwfc= 20,
|
||||
ecutrho= 160,
|
||||
occupations = 'smearing',
|
||||
smearing = 'mv',
|
||||
degauss = 0.02,
|
||||
lspinorb = .true.
|
||||
noncolin = .true.
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Bi 208.98038 Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF
|
||||
ATOMIC_POSITIONS {alat}
|
||||
Bi 0.235588863 0.235588863 0.235588863
|
||||
Bi -0.235588863 -0.235588863 -0.235588863
|
||||
K_POINTS {automatic}
|
||||
2 2 2 0 0 0
|
||||
EOF
|
||||
$ECHO " Running the SCF calculation for $PREFIX..."
|
||||
$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perform the linear-response calculation
|
||||
cat > $PREFIX.tddfpt.in << EOF
|
||||
&lr_input
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
restart_step = 250,
|
||||
restart = .false.
|
||||
/
|
||||
&lr_control
|
||||
itermax = 500,
|
||||
q1 = 0.000,
|
||||
q2 = 0.000,
|
||||
q3 = 0.150
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the TDDFPT calculation for $PREFIX..."
|
||||
$TURBO_EELS_COMMAND < $PREFIX.tddfpt.in > $PREFIX.tddfpt.out
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
# Perform the postprocessing spectrum calculation
|
||||
cat > $PREFIX.tddfpt_pp.in << EOF
|
||||
&lr_input
|
||||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
eels = .true.
|
||||
itermax0 = 500,
|
||||
itermax = 10000,
|
||||
extrapolation = "osc",
|
||||
epsil = 0.035,
|
||||
units = 1,
|
||||
start = 0.0,
|
||||
end = 50.0,
|
||||
increment = 0.1
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the postprocessing spectrum calculation for $PREFIX..."
|
||||
$TURBO_SPECTRUM_COMMAND < $PREFIX.tddfpt_pp.in > $PREFIX.tddfpt_pp.out
|
||||
$ECHO " done"
|
||||
|
|
@ -62,7 +62,7 @@ lr_test_restart.o\
|
|||
lr_dav_debug.o\
|
||||
plugin_tddfpt_potential.o
|
||||
|
||||
TLDEPS=phlibs
|
||||
TLDEPS=lrmods
|
||||
|
||||
all : tldeps libtddfpt.a turbo_lanczos.x turbo_davidson.x turbo_eels.x
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2008 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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,
|
||||
|
|
@ -20,8 +20,7 @@ SUBROUTINE compute_intq
|
|||
USE cell_base, ONLY : omega
|
||||
USE uspp, ONLY : okvan
|
||||
USE uspp_param, ONLY : upf, lmaxq, nh, nhm
|
||||
|
||||
USE lr_variables, ONLY : intq
|
||||
USE lr_variables, ONLY : intq
|
||||
USE qpoint, ONLY : xq, eigqts
|
||||
|
||||
IMPLICIT NONE
|
||||
|
|
@ -34,7 +33,6 @@ SUBROUTINE compute_intq
|
|||
! the values of q+G
|
||||
! the spherical harmonics
|
||||
|
||||
|
||||
! work space
|
||||
COMPLEX(DP) :: qgm(1), aux1
|
||||
REAL(DP) :: qmod(1), zero(3,1), qg(3,1)
|
||||
|
|
@ -50,7 +48,7 @@ SUBROUTINE compute_intq
|
|||
zero=0.0_DP
|
||||
CALL setqmod (1, xq, zero, qmod, qg)
|
||||
CALL ylmr2 (lmaxq * lmaxq, 1, qg, qmod, ylmk0)
|
||||
qmod(1) = SQRT (qmod(1) )
|
||||
qmod(1) = SQRT (qmod(1))
|
||||
|
||||
DO nt = 1, ntyp
|
||||
IF (upf(nt)%tvanp ) THEN
|
||||
|
|
|
|||
|
|
@ -1,110 +0,0 @@
|
|||
!
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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 dveqpsi_us_only (npwq, ik)
|
||||
!----------------------------------------------------------------------
|
||||
!
|
||||
! This routine computes the contribution of the Fourier transform
|
||||
! of the augmentation function at the given q, and adds it to
|
||||
! dvpsi.
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE uspp_param, ONLY : upf, nh
|
||||
USE uspp, ONLY : vkb, okvan
|
||||
! modules from pwcom
|
||||
USE lsda_mod, ONLY : lsda, current_spin, isk
|
||||
USE ions_base, ONLY : ntyp => nsp, nat, ityp
|
||||
USE wvfct, ONLY : nbnd, npwx
|
||||
USE noncollin_module, ONLY : noncolin, npol
|
||||
! modules from phcom
|
||||
USE qpoint, ONLY : ikks
|
||||
! USE optical, ONLY : intq, intq_nc
|
||||
USE lrus, ONLY : becp1
|
||||
USE eqv, ONLY : dvpsi
|
||||
IMPLICIT NONE
|
||||
!
|
||||
! The dummy variables
|
||||
!
|
||||
INTEGER :: ik, npwq
|
||||
! input: the k point
|
||||
! input: number of plane waves at the q point
|
||||
|
||||
! And the local variables
|
||||
!
|
||||
INTEGER :: na, nt, ibnd, ih, jh, ijkb0, ikk, ikb, jkb, is, js, ijs
|
||||
! counter on atoms
|
||||
! counter on atomic types
|
||||
! counter on bands
|
||||
! counter on beta functions
|
||||
! counter on beta functions
|
||||
! auxiliary variable for indexing
|
||||
! counter on the k points
|
||||
! counter on vkb
|
||||
! counter on vkb
|
||||
COMPLEX(DP) :: sum0, sum_nc(npol)
|
||||
! auxiliary variable
|
||||
|
||||
IF (.NOT.okvan) RETURN
|
||||
CALL start_clock ('dveqpsi_us_only')
|
||||
ikk = ikks(ik)
|
||||
IF (lsda) current_spin = isk (ikk)
|
||||
ijkb0 = 0
|
||||
DO nt = 1, ntyp
|
||||
IF (upf(nt)%tvanp ) THEN
|
||||
DO na = 1, nat
|
||||
IF (ityp (na)==nt) THEN
|
||||
!
|
||||
! we multiply the integral for the becp term and the beta_n
|
||||
!
|
||||
DO ibnd = 1, nbnd
|
||||
DO ih = 1, nh (nt)
|
||||
ikb = ijkb0 + ih
|
||||
IF (noncolin) THEN
|
||||
sum_nc = (0.d0, 0.d0)
|
||||
ELSE
|
||||
sum0 = (0.d0, 0.d0)
|
||||
END IF
|
||||
DO jh = 1, nh (nt)
|
||||
jkb = ijkb0 + jh
|
||||
IF (noncolin) THEN
|
||||
ijs=0
|
||||
DO is=1,npol
|
||||
DO js=1,npol
|
||||
ijs=ijs+1
|
||||
sum_nc(is)=sum_nc(is)+ &
|
||||
intq_nc(ih,jh,na,ijs)* &
|
||||
becp1(ik)%nc(jkb, js, ibnd)
|
||||
ENDDO
|
||||
ENDDO
|
||||
ELSE
|
||||
sum0 = sum0 + intq (ih, jh, na)* &
|
||||
becp1(ik)%k(jkb, ibnd)
|
||||
ENDIF
|
||||
ENDDO
|
||||
IF (noncolin) THEN
|
||||
CALL zaxpy(npwq,sum_nc(1),vkb(1,ikb),1,dvpsi(1,ibnd),1)
|
||||
CALL zaxpy(npwq,sum_nc(2),vkb(1,ikb),1, &
|
||||
dvpsi(1+npwx,ibnd),1)
|
||||
ELSE
|
||||
CALL zaxpy(npwq,sum0,vkb(1,ikb),1,dvpsi(1,ibnd),1)
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
ijkb0 = ijkb0 + nh (nt)
|
||||
ENDIF
|
||||
ENDDO
|
||||
ELSE
|
||||
DO na = 1, nat
|
||||
IF (ityp (na)==nt) ijkb0 = ijkb0 + nh (nt)
|
||||
ENDDO
|
||||
ENDIF
|
||||
ENDDO
|
||||
|
||||
CALL stop_clock ('dveqpsi_us_only')
|
||||
RETURN
|
||||
END SUBROUTINE dveqpsi_us_only
|
||||
|
|
@ -6,7 +6,7 @@
|
|||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
!-----------------------------------------------------------------------------
|
||||
SUBROUTINE lr_addus_dvpsi (npwq, ik,psi,dvpsi)
|
||||
SUBROUTINE lr_addus_dvpsi (npwq, ik, psi, dvpsi)
|
||||
!----------------------------------------------------------------------
|
||||
!---------------------------------------------------------------------------
|
||||
!
|
||||
|
|
@ -14,25 +14,24 @@ SUBROUTINE lr_addus_dvpsi (npwq, ik,psi,dvpsi)
|
|||
! ... and then sum up the input wavefunction and the ultrasoft term.
|
||||
!
|
||||
! ... input:
|
||||
!
|
||||
! ... ik given k point
|
||||
! ... lda leading dimension of the array psi
|
||||
! ... n true dimension of psi
|
||||
! ... m number of bands of psi
|
||||
! ... ik given k point
|
||||
! ... npwq true dimension of psi
|
||||
! ... psi input array
|
||||
!
|
||||
! Written by Iurii Timrov (2015)
|
||||
! Generalized to the relativistic case by Andrea Dal Corso (2018)
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE uspp_param, ONLY : upf, nh
|
||||
USE uspp, ONLY : vkb, okvan
|
||||
USE lsda_mod, ONLY : lsda, current_spin, isk
|
||||
USE ions_base, ONLY : ntyp => nsp, nat, ityp
|
||||
USE wvfct, ONLY : nbnd, npwx
|
||||
USE kinds, ONLY : DP
|
||||
USE uspp_param, ONLY : upf, nh
|
||||
USE uspp, ONLY : vkb, okvan
|
||||
USE lsda_mod, ONLY : lsda, current_spin, isk
|
||||
USE ions_base, ONLY : ntyp => nsp, nat, ityp
|
||||
USE wvfct, ONLY : nbnd, npwx
|
||||
USE noncollin_module, ONLY : noncolin, npol
|
||||
USE qpoint, ONLY : ikks
|
||||
USE lr_variables, ONLY : intq, intq_nc
|
||||
USE lrus, ONLY : becp1
|
||||
USE qpoint, ONLY : ikks
|
||||
USE lr_variables, ONLY : intq, intq_nc
|
||||
USE lrus, ONLY : becp1
|
||||
|
||||
IMPLICIT NONE
|
||||
!
|
||||
! The dummy variables
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@ SUBROUTINE lr_alloc_init()
|
|||
USE kinds, ONLY : dp
|
||||
USE ions_base, ONLY : nat
|
||||
USE uspp, ONLY : nkb, okvan
|
||||
USE lrus, ONLY : bbk, bbg, bbnc_sm1
|
||||
USE lrus, ONLY : bbk, bbg, bbnc
|
||||
USE uspp_param, ONLY : nhm
|
||||
USE fft_base, ONLY : dfftp, dffts
|
||||
USE klist, ONLY : nks
|
||||
|
|
@ -183,7 +183,7 @@ SUBROUTINE lr_alloc_init()
|
|||
IF (noncolin) THEN
|
||||
ALLOCATE (int3_nc(nhm,nhm,nat,nspin,1))
|
||||
int3_nc = (0.0d0, 0.0d0)
|
||||
ALLOCATE(bbnc_sm1(nkb*npol, nkb*npol, nksq))
|
||||
ALLOCATE(bbnc(nkb*npol, nkb*npol, nksq))
|
||||
ELSE
|
||||
ALLOCATE(bbk(nkb, nkb, nksq))
|
||||
ENDIF
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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,
|
||||
|
|
@ -295,12 +295,8 @@ SUBROUTINE lr_apply_liouvillian( evc1, evc1_new, interaction )
|
|||
! interaction=.true.: S^{-1} P_c^+(k) { (H(k)-E(k)*S) * evc1(k) + dV_HXC * revc0(k) }
|
||||
!
|
||||
DO ik = 1, nks
|
||||
!
|
||||
CALL lr_sm1_psi_tpw ( ik, npwx, ngk(ik), nbnd, &
|
||||
CALL lr_sm1_psi_tpw (ik, npwx, ngk(ik), nbnd, &
|
||||
& sevc1_new(1,1,ik), evc1_new(1,1,ik))
|
||||
! CALL lr_sm1_psi (.FALSE., ik, npwx, ngk(ik), nbnd, &
|
||||
! & sevc1_new(1,1,ik), evc1_new(1,1,ik))
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
IF (allocated(dvrs)) DEALLOCATE(dvrs)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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,
|
||||
|
|
@ -291,8 +291,8 @@ SUBROUTINE lr_apply_liouvillian_eels ( evc1, evc1_new, interaction )
|
|||
! evc1_new = S^{-1} * sevc1_new
|
||||
! If not ultrasoft: evc1_new = sevc1_new
|
||||
!
|
||||
CALL lr_sm1_psi_tpw ( ik, npwx, npwq, nbnd_occ(ikk), &
|
||||
& sevc1_new(1,1,ik), evc1_new(1,1,ik))
|
||||
CALL lr_sm1_psi_tpw (ik, npwx, npwq, nbnd_occ(ikk), &
|
||||
& sevc1_new(1,1,ik), evc1_new(1,1,ik))
|
||||
!
|
||||
ENDDO ! loop on ik
|
||||
!
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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,
|
||||
|
|
@ -24,8 +24,7 @@ SUBROUTINE lr_dealloc()
|
|||
& w_T_zeta_store, chi, rho_1_tot, rho_1_tot_im
|
||||
USE lr_exx_kernel, ONLY : lr_exx_dealloc
|
||||
USE becmod, ONLY : bec_type, becp, deallocate_bec_type
|
||||
USE lrus, ONLY : int3, int3_nc, becp1, &
|
||||
& bbg, bbk, bbnc_sm1, bbnc
|
||||
USE lrus, ONLY : int3, int3_nc, becp1, bbg, bbk, bbnc
|
||||
USE qpoint, ONLY : ikks, ikqs, eigqts
|
||||
USE eqv, ONLY : dmuxc, evq, dpsi, dvpsi
|
||||
USE control_lr, ONLY : nbnd_occ
|
||||
|
|
@ -53,7 +52,6 @@ SUBROUTINE lr_dealloc()
|
|||
IF (allocated(bbg)) DEALLOCATE(bbg)
|
||||
IF (allocated(bbk)) DEALLOCATE(bbk)
|
||||
IF (allocated(bbnc)) DEALLOCATE(bbnc)
|
||||
IF (allocated(bbnc_sm1)) DEALLOCATE(bbnc_sm1)
|
||||
!
|
||||
IF (project) THEN
|
||||
DEALLOCATE(F)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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,
|
||||
|
|
@ -149,7 +149,6 @@ SUBROUTINE lr_dvpsi_e(ik,ipol,dvpsi)
|
|||
ALLOCATE (spsi ( npwx*npol, nbnd))
|
||||
CALL lr_sm1_initialize()
|
||||
CALL lr_sm1_psi_tpw (ik,npwx,ngk(ik),nbnd,dvpsi,spsi)
|
||||
! CALL lr_sm1_psi(.TRUE.,ik,npwx,ngk(ik),nbnd,dvpsi,spsi)
|
||||
dvpsi(:,:) = spsi(:,:)
|
||||
DEALLOCATE(spsi)
|
||||
ENDIF
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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,
|
||||
|
|
@ -118,7 +118,7 @@ SUBROUTINE lr_dvpsi_eels (ik, dvpsi1, dvpsi2)
|
|||
! Calculate beta-functions vkb at point k+q
|
||||
CALL init_us_2(npwq, igk_k(1,ikq), xk(1,ikq), vkb)
|
||||
!
|
||||
CALL lr_addus_dvpsi ( npwq,ik, dvpsi1, dpsi)
|
||||
CALL lr_addus_dvpsi (npwq, ik, dvpsi1, dpsi)
|
||||
!
|
||||
dvpsi1 = dpsi
|
||||
dpsi(:,:) = (0.d0, 0.d0)
|
||||
|
|
@ -140,7 +140,7 @@ SUBROUTINE lr_dvpsi_eels (ik, dvpsi1, dvpsi2)
|
|||
dpsi(:,:) = (0.0d0, 0.0d0)
|
||||
!
|
||||
CALL lr_sm1_initialize()
|
||||
CALL lr_sm1_psi_tpw ( ik, npwx, npwq, nbnd_occ(ikk), dvpsi1, dpsi)
|
||||
CALL lr_sm1_psi_tpw (ik, npwx, npwq, nbnd_occ(ikk), dvpsi1, dpsi)
|
||||
!
|
||||
dvpsi1 = dpsi
|
||||
!
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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,
|
||||
|
|
@ -19,7 +19,6 @@ SUBROUTINE lr_restart(iter_restart,rflag)
|
|||
USE control_flags, ONLY : gamma_only
|
||||
USE klist, ONLY : nks, xk, ngk, igk_k
|
||||
USE io_files, ONLY : tmp_dir, prefix, diropn, wfc_dir
|
||||
USE uspp, ONLY : okvan
|
||||
USE lr_variables, ONLY : itermax, evc1, evc1_old, &
|
||||
restart, nwordrestart, iunrestart,project,nbnd_total,F, &
|
||||
bgz_suffix, beta_store, gamma_store, zeta_store, norm0, &
|
||||
|
|
@ -28,7 +27,7 @@ SUBROUTINE lr_restart(iter_restart,rflag)
|
|||
USE charg_resp, ONLY : resonance_condition, rho_1_tot,rho_1_tot_im
|
||||
USE wvfct, ONLY : nbnd, npwx
|
||||
USE becmod, ONLY : bec_type, becp, calbec
|
||||
USE uspp, ONLY : vkb
|
||||
USE uspp, ONLY : vkb, okvan
|
||||
USE io_global, ONLY : ionode
|
||||
USE mp, ONLY : mp_bcast
|
||||
USE mp_world, ONLY : world_comm
|
||||
|
|
@ -74,8 +73,11 @@ SUBROUTINE lr_restart(iter_restart,rflag)
|
|||
CALL init_us_2(ngk(1),igk_k(:,1),xk(:,1),vkb)
|
||||
ENDIF
|
||||
!
|
||||
! Initialize coefficients which are needed for S^-1 in the USPP case.
|
||||
!
|
||||
IF (okvan) CALL lr_sm1_initialize()
|
||||
!
|
||||
! Reading Lanczos coefficients
|
||||
IF (okvan) CALL lr_sm1_initialize()
|
||||
!
|
||||
IF (eels) THEN
|
||||
filename = trim(prefix) // trim(bgz_suffix) // trim("dat")
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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,
|
||||
|
|
@ -27,19 +27,19 @@ SUBROUTINE lr_solve_e
|
|||
USE klist, ONLY : nks, xk, ngk, igk_k, degauss
|
||||
USE lr_variables, ONLY : nwordd0psi, iund0psi,LR_polarization, test_case_no, &
|
||||
& n_ipol, evc0, d0psi, d0psi2, evc1, lr_verbosity, &
|
||||
& d0psi_rs, eels, lr_exx,intq, intq_nc
|
||||
& d0psi_rs, eels, lr_exx, intq, intq_nc
|
||||
USE lsda_mod, ONLY : lsda, isk, current_spin,nspin
|
||||
USE uspp, ONLY : vkb, okvan
|
||||
USE wvfct, ONLY : nbnd, npwx, et, current_k
|
||||
USE control_flags, ONLY : gamma_only
|
||||
USE wavefunctions, ONLY : evc
|
||||
USE wavefunctions, ONLY : evc
|
||||
USE mp_global, ONLY : inter_pool_comm, intra_bgrp_comm
|
||||
USE mp, ONLY : mp_max, mp_min, mp_barrier
|
||||
USE control_lr, ONLY : alpha_pv
|
||||
USE qpoint, ONLY : nksq
|
||||
USE noncollin_module, ONLY : npol,noncolin
|
||||
USE uspp_param, ONLY : nhm
|
||||
USE ions_base, ONLY : nat
|
||||
USE uspp_param, ONLY : nhm
|
||||
USE ions_base, ONLY : nat
|
||||
|
||||
!
|
||||
IMPLICIT NONE
|
||||
|
|
@ -58,19 +58,22 @@ SUBROUTINE lr_solve_e
|
|||
IF (eels) THEN
|
||||
!
|
||||
! EELS case
|
||||
|
||||
IF (okvan) THEN
|
||||
ALLOCATE (intq (nhm, nhm, nat) )
|
||||
IF (noncolin) THEN
|
||||
ALLOCATE(intq_nc( nhm, nhm, nat, nspin))
|
||||
ENDIF
|
||||
CALL compute_intq()
|
||||
ENDIF
|
||||
!
|
||||
IF (okvan) THEN
|
||||
ALLOCATE (intq (nhm, nhm, nat))
|
||||
IF (noncolin) ALLOCATE(intq_nc( nhm, nhm, nat, nspin))
|
||||
CALL compute_intq()
|
||||
ENDIF
|
||||
!
|
||||
DO ik = 1, nksq
|
||||
CALL lr_dvpsi_eels(ik, d0psi(:,:,ik,1), d0psi2(:,:,ik,1))
|
||||
ENDDO
|
||||
!
|
||||
IF (okvan) THEN
|
||||
DEALLOCATE (intq)
|
||||
IF (noncolin) DEALLOCATE(intq_nc)
|
||||
ENDIF
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
! Optical case
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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,
|
||||
|
|
@ -79,8 +79,8 @@ MODULE lr_variables
|
|||
|
||||
|
||||
COMPLEX (DP), ALLOCATABLE :: &
|
||||
intq(:,:,:), &! nhm, nhm, nat), integral of e^iqr Q
|
||||
intq_nc(:,:,:,:) ! nhm, nhm, nat, nspin), integral of
|
||||
intq(:,:,:), &! nhm, nhm, nat), integral of e^iqr Q
|
||||
intq_nc(:,:,:,:) ! nhm, nhm, nat, nspin), integral of e^iqr Q in the noncollinear case
|
||||
! Lanczos Matrix
|
||||
!
|
||||
!
|
||||
|
|
|
|||
|
|
@ -15,12 +15,6 @@ compute_intq.o : ../../Modules/kind.o
|
|||
compute_intq.o : ../../Modules/noncol.o
|
||||
compute_intq.o : ../../Modules/uspp.o
|
||||
compute_intq.o : lr_variables.o
|
||||
dveqpsi_us_only.o : ../../LR_Modules/lrcom.o
|
||||
dveqpsi_us_only.o : ../../Modules/ions_base.o
|
||||
dveqpsi_us_only.o : ../../Modules/kind.o
|
||||
dveqpsi_us_only.o : ../../Modules/noncol.o
|
||||
dveqpsi_us_only.o : ../../Modules/uspp.o
|
||||
dveqpsi_us_only.o : ../../PW/src/pwcom.o
|
||||
lr_addus_dvpsi.o : ../../LR_Modules/lrcom.o
|
||||
lr_addus_dvpsi.o : ../../Modules/ions_base.o
|
||||
lr_addus_dvpsi.o : ../../Modules/kind.o
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO 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,
|
||||
|
|
@ -79,11 +79,8 @@ SUBROUTINE print_clock_lr()
|
|||
CALL print_clock( 'lr_addusddens' )
|
||||
CALL print_clock( 'lr_addus_dvpsi' )
|
||||
ENDIF
|
||||
IF (eels) THEN
|
||||
CALL print_clock( 'lr_sm1_psiq' )
|
||||
ELSE
|
||||
CALL print_clock( 'lr_sm1_psi' )
|
||||
ENDIF
|
||||
CALL print_clock( 'lr_sm1_initialize' )
|
||||
CALL print_clock( 'lr_sm1_psi_tpw' )
|
||||
!
|
||||
IF (real_space) THEN
|
||||
WRITE( stdout, '(5X,"US routines, RS")' )
|
||||
|
|
|
|||
Loading…
Reference in New Issue