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Added subroutines for Effective Screening Medium method 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7687 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
brandoncwood 2011-04-15 19:17:09 +00:00
parent 0222351ee0
commit d1c9ea9211
26 changed files with 8048 additions and 100 deletions
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28
Modules/input_parameters.f90
View File

@ -444,7 +444,7 @@ MODULE input_parameters
CHARACTER(len=80) :: assume_isolated = 'none'
! used to define corrections for isolated systems
! other possibilities:
! 'makov-payne', 'martyna-tuckerman`, `dcc`
! 'makov-payne', 'martyna-tuckerman`, `dcc`, 'esm'
!
LOGICAL :: london = .false.
! if .true. compute semi-empirical dispersion term ( C6_ij / R_ij**6 )
@ -452,6 +452,29 @@ MODULE input_parameters
REAL ( DP ) :: london_s6 = 0.75_DP , & ! default global scaling parameter for PBE
london_rcut = 200.00_DP
!
CHARACTER(LEN=3) :: esm_bc = 'pbc'
! 'pbc': ordinary calculation with periodic boundary conditions
! 'bc1': vacuum-slab-vacuum
! 'bc2': metal-slab-metal
! 'bc3': vacuum-slab-metal
REAL(DP) :: esm_efield = 0.0_DP
! applied electronic field [Ryd/a.u.] (used only for esm_bc='bc2')
REAL(DP) :: esm_w = 0.0_DP
! position of effective screening medium from z0=L_z/2 [a.u.]
! note: z1 is given by z1=z0+abs(esm_w)
INTEGER :: esm_nfit = 4
! number of z-grid points for polynomial fitting at cell edge
LOGICAL :: esm_debug = .FALSE.
! used to enable debug mode (output v_hartree and v_local)
INTEGER :: esm_debug_gpmax = 0
! if esm_debug is .TRUE., calcualte v_hartree and v_local
! for abs(gp)<=esm_debug_gpmax (gp is integer and has tpiba unit)
NAMELIST / system / ibrav, celldm, a, b, c, cosab, cosac, cosbc, nat, &
ntyp, nbnd, ecutwfc, ecutrho, nr1, nr2, nr3, nr1s, nr2s, &
nr3s, nr1b, nr2b, nr3b, nosym, nosym_evc, noinv, &
@ -471,7 +494,8 @@ MODULE input_parameters
sic, sic_epsilon, force_pairing, sic_alpha, &
tot_charge, tot_magnetization, &
spline_ps, one_atom_occupations, london, london_s6, london_rcut, &
step_pen, A_pen, sigma_pen, alpha_pen, no_t_rev
step_pen, A_pen, sigma_pen, alpha_pen, no_t_rev, &
esm_bc, esm_efield, esm_w, esm_nfit, esm_debug, esm_debug_gpmax
!
!=----------------------------------------------------------------------------=!
! EE Namelist Input Parameters

18
Modules/read_namelists.f90
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@ -233,6 +233,15 @@ MODULE read_namelists_module
london_s6 = 0.75_DP
london_rcut = 200.00_DP
!
! ... ESM
!
esm_bc='pbc'
esm_efield=0.0_DP
esm_w=0.0_DP
esm_nfit=4
esm_debug=.FALSE.
esm_debug_gpmax=0
!
RETURN
!
END SUBROUTINE
@ -822,6 +831,15 @@ MODULE read_namelists_module
CALL mp_bcast( london_rcut, ionode_id )
!
CALL mp_bcast( no_t_rev, ionode_id )
!
! ... ESM method broadcast
!
CALL mp_bcast( esm_bc, ionode_id )
CALL mp_bcast( esm_efield, ionode_id )
CALL mp_bcast( esm_w, ionode_id )
CALL mp_bcast( esm_nfit, ionode_id )
CALL mp_bcast( esm_debug, ionode_id )
CALL mp_bcast( esm_debug_gpmax, ionode_id )
RETURN
!

1
PW/Makefile
View File

@ -67,6 +67,7 @@ efermig.o \
efermit.o \
electrons.o \
eqvect.o \
esm.o \
ewald.o \
ewald_dipole.o \
exx.o \

5
PW/electrons.f90
View File

@ -74,6 +74,7 @@ SUBROUTINE electrons()
USE paw_symmetry, ONLY : PAW_symmetrize_ddd
USE uspp_param, ONLY : nh, nhm ! used for PAW
USE dfunct, only : newd
USE esm, ONLY : do_comp_esm, esm_printpot
!
!
IMPLICIT NONE
@ -625,6 +626,10 @@ SUBROUTINE electrons()
!
IF ( do_makov_payne ) CALL makov_payne( etot )
!
! ... print out ESM potentials if desired
!
IF ( do_comp_esm ) CALL esm_printpot()
!
WRITE( stdout, 9110 ) iter
!
! ... jump to the end

1355
PW/esm.f90 Normal file
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File diff suppressed because it is too large Load Diff

71
PW/ewald.f90
View File

@ -20,6 +20,7 @@ function ewald (alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, &
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE martyna_tuckerman, ONLY : wg_corr_ewald, do_comp_mt
USE esm, ONLY : do_comp_esm, esm_bc, esm_ewald
implicit none
!
! first the dummy variables
@ -97,34 +98,50 @@ function ewald (alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, &
! G-space sum here.
! Determine if this processor contains G=0 and set the constant term
!
if (gstart==2) then
ewaldg = - charge**2 / alpha / 4.0d0
else
ewaldg = 0.0d0
endif
if (gamma_only) then
fact = 2.d0
else
fact = 1.d0
end if
do ng = gstart, ngm
rhon = (0.d0, 0.d0)
do nt = 1, ntyp
rhon = rhon + zv (nt) * CONJG(strf (ng, nt) )
IF ( do_comp_esm .and. ( esm_bc .ne. 'pbc') ) THEN
!
! ... call ESM-specific Ewald routine for G-space sum only
!
IF (gstart == 2) THEN
!
CALL esm_ewald (charge, alpha, ewaldg)
!
ELSE
!
ewaldg = 0.d0
!
END IF
!
ELSE
if (gstart==2) then
ewaldg = - charge**2 / alpha / 4.0d0
else
ewaldg = 0.0d0
endif
if (gamma_only) then
fact = 2.d0
else
fact = 1.d0
end if
do ng = gstart, ngm
rhon = (0.d0, 0.d0)
do nt = 1, ntyp
rhon = rhon + zv (nt) * CONJG(strf (ng, nt) )
enddo
ewaldg = ewaldg + fact * abs (rhon) **2 * exp ( - gg (ng) * tpiba2 / &
alpha / 4.d0) / gg (ng) / tpiba2
enddo
ewaldg = ewaldg + fact * abs (rhon) **2 * exp ( - gg (ng) * tpiba2 / &
alpha / 4.d0) / gg (ng) / tpiba2
enddo
ewaldg = 2.d0 * tpi / omega * ewaldg
!
! Here add the other constant term
!
if (gstart.eq.2) then
do na = 1, nat
ewaldg = ewaldg - zv (ityp (na) ) **2 * sqrt (8.d0 / tpi * &
alpha)
enddo
endif
ewaldg = 2.d0 * tpi / omega * ewaldg
!
! Here add the other constant term
!
if (gstart.eq.2) then
do na = 1, nat
ewaldg = ewaldg - zv (ityp (na) ) **2 * sqrt (8.d0 / tpi * &
alpha)
enddo
endif
ENDIF
!
! R-space sum here (only for the processor that contains G=0)
!

19
PW/force_ew.f90
View File

@ -18,6 +18,7 @@ subroutine force_ew (alat, nat, ntyp, ityp, zv, at, bg, tau, &
USE constants, ONLY : tpi, e2
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE esm, ONLY : esm_force_ew, do_comp_esm, esm_bc
implicit none
!
! First the dummy variables
@ -130,7 +131,20 @@ subroutine force_ew (alat, nat, ntyp, ityp, zv, at, bg, tau, &
enddo
enddo
deallocate (aux)
if (gstart == 1) goto 100
IF ( do_comp_esm ) THEN
#ifdef __PARA
CALL mp_sum( forceion, intra_pool_comm )
#endif
IF ( esm_bc .ne. 'pbc' ) THEN
!
! ... Perform corrections for ESM calculation
!
CALL esm_force_ew ( alpha, forceion )
!
ENDIF
ELSE
if (gstart == 1) goto 100
END IF
!
! R-space sum here (only for the processor that contains G=0)
!
@ -160,8 +174,7 @@ subroutine force_ew (alat, nat, ntyp, ityp, zv, at, bg, tau, &
enddo
100 continue
#ifdef __PARA
call mp_sum( forceion, intra_pool_comm )
IF ( .not. do_comp_esm ) CALL mp_sum( forceion, intra_pool_comm )
#endif
return
end subroutine force_ew

9
PW/force_lc.f90
View File

@ -18,6 +18,7 @@ subroutine force_lc (nat, tau, ityp, alat, omega, ngm, ngl, &
USE mp, ONLY : mp_sum
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft
USE esm, ONLY : esm_force_lc, do_comp_esm, esm_bc
implicit none
!
! first the dummy variables
@ -95,6 +96,14 @@ subroutine force_lc (nat, tau, ityp, alat, omega, ngm, ngl, &
#ifdef __PARA
call mp_sum( forcelc, intra_pool_comm )
#endif
IF ( do_comp_esm .and. ( esm_bc .ne. 'pbc' ) ) THEN
!
! ... Perform corrections for ESM method
!
CALL esm_force_lc ( aux, forcelc )
ENDIF
deallocate (aux)
return
end subroutine force_lc

31
PW/input.f90
View File

@ -110,6 +110,12 @@ SUBROUTINE iosys()
!
USE martyna_tuckerman, ONLY: do_comp_mt
!
USE esm, ONLY: do_comp_esm, &
esm_bc_ => esm_bc, &
esm_nfit_ => esm_nfit, &
esm_efield_ => esm_efield, &
esm_w_ => esm_w
!
USE a2F, ONLY : la2F_ => la2F
!
USE exx, ONLY : x_gamma_extrapolation_ => x_gamma_extrapolation, &
@ -225,7 +231,8 @@ SUBROUTINE iosys()
B_field, fixed_magnetization, report, lspinorb,&
starting_spin_angle, &
assume_isolated, spline_ps, london, london_s6, &
london_rcut, one_atom_occupations, no_t_rev
london_rcut, one_atom_occupations, no_t_rev, &
esm_bc, esm_efield, esm_w, esm_nfit
!
! ... ELECTRONS namelist
!
@ -1150,6 +1157,13 @@ SUBROUTINE iosys()
w_1_ = w_1
w_2_ = w_2
!
! ... ESM
!
esm_bc_ = esm_bc
esm_efield_ = esm_efield
esm_w_ = esm_w
esm_nfit_ = esm_nfit
!
IF (trim(occupations) /= 'from_input') one_atom_occupations_=.false.
!
llondon = london
@ -1173,6 +1187,7 @@ SUBROUTINE iosys()
! do_coarse = .false.
! do_mltgrid = .false.
do_comp_mt = .false.
do_comp_esm = .false.
!
CASE( 'dcc' )
!
@ -1182,6 +1197,7 @@ SUBROUTINE iosys()
! do_mltgrid = .true.
do_makov_payne = .false.
do_comp_mt = .false.
do_comp_esm = .false.
!
CASE( 'martyna-tuckerman', 'm-t', 'mt' )
!
@ -1189,15 +1205,26 @@ SUBROUTINE iosys()
! do_comp = .false.
! do_coarse = .false.
! do_mltgrid = .false.
do_makov_payne = .false.
do_comp_esm = .false.
!
CASE( 'esm' )
!
do_comp_esm = .true.
! do_comp = .false.
! do_coarse = .false.
! do_mltgrid = .false.
do_comp_mt = .false.
do_makov_payne = .false.
!
CASE( 'none' )
!
do_makov_payne = .false.
! do_comp = .false.
! do_comp_mt = .false.
! do_coarse = .false.
! do_mltgrid = .false.
do_comp_mt = .false.
do_comp_esm = .false.
!
CASE DEFAULT
!

23
PW/make.depend
View File

@ -371,6 +371,7 @@ electrons.o : ../Modules/recvec.o
electrons.o : ../Modules/uspp.o
electrons.o : ../Modules/wavefunctions.o
electrons.o : buffers.o
electrons.o : esm.o
electrons.o : exx.o
electrons.o : io_rho_xml.o
electrons.o : newd.o
@ -380,10 +381,25 @@ electrons.o : paw_symmetry.o
electrons.o : pwcom.o
electrons.o : scf_mod.o
eqvect.o : ../Modules/kind.o
esm.o : ../Modules/cell_base.o
esm.o : ../Modules/constants.o
esm.o : ../Modules/control_flags.o
esm.o : ../Modules/fft_base.o
esm.o : ../Modules/fft_scalar.o
esm.o : ../Modules/griddim.o
esm.o : ../Modules/io_global.o
esm.o : ../Modules/ions_base.o
esm.o : ../Modules/kind.o
esm.o : ../Modules/mp.o
esm.o : ../Modules/mp_global.o
esm.o : ../Modules/uspp.o
esm.o : pwcom.o
esm.o : scf_mod.o
ewald.o : ../Modules/constants.o
ewald.o : ../Modules/kind.o
ewald.o : ../Modules/mp.o
ewald.o : ../Modules/mp_global.o
ewald.o : esm.o
ewald.o : martyna_tuckerman.o
ewald_dipole.o : ../Modules/cell_base.o
ewald_dipole.o : ../Modules/constants.o
@ -448,6 +464,7 @@ force_ew.o : ../Modules/constants.o
force_ew.o : ../Modules/kind.o
force_ew.o : ../Modules/mp.o
force_ew.o : ../Modules/mp_global.o
force_ew.o : esm.o
force_hub.o : ../Modules/cell_base.o
force_hub.o : ../Modules/control_flags.o
force_hub.o : ../Modules/io_files.o
@ -469,6 +486,7 @@ force_lc.o : ../Modules/fft_interfaces.o
force_lc.o : ../Modules/kind.o
force_lc.o : ../Modules/mp.o
force_lc.o : ../Modules/mp_global.o
force_lc.o : esm.o
force_us.o : ../Modules/cell_base.o
force_us.o : ../Modules/control_flags.o
force_us.o : ../Modules/io_files.o
@ -732,6 +750,7 @@ input.o : ../Modules/wrappers.o
input.o : ../Modules/xml_io_base.o
input.o : a2fmod.o
input.o : dynamics_module.o
input.o : esm.o
input.o : exx.o
input.o : kernel_table.o
input.o : martyna_tuckerman.o
@ -1369,6 +1388,7 @@ setlocal.o : ../Modules/kind.o
setlocal.o : ../Modules/mp.o
setlocal.o : ../Modules/mp_global.o
setlocal.o : ../Modules/recvec.o
setlocal.o : esm.o
setlocal.o : martyna_tuckerman.o
setlocal.o : pwcom.o
setlocal.o : scf_mod.o
@ -1554,6 +1574,7 @@ summary.o : ../Modules/mp_global.o
summary.o : ../Modules/printout_base.o
summary.o : ../Modules/recvec.o
summary.o : ../Modules/uspp.o
summary.o : esm.o
summary.o : kernel_table.o
summary.o : noncol.o
summary.o : pwcom.o
@ -1626,6 +1647,7 @@ v_of_rho.o : ../Modules/kind.o
v_of_rho.o : ../Modules/mp.o
v_of_rho.o : ../Modules/mp_global.o
v_of_rho.o : ../Modules/recvec.o
v_of_rho.o : esm.o
v_of_rho.o : martyna_tuckerman.o
v_of_rho.o : noncol.o
v_of_rho.o : pwcom.o
@ -1655,6 +1677,7 @@ vhpsi.o : pwcom.o
vhpsi.o : scf_mod.o
vloc_of_g.o : ../Modules/constants.o
vloc_of_g.o : ../Modules/kind.o
vloc_of_g.o : esm.o
vloc_psi.o : ../Modules/fft_base.o
vloc_psi.o : ../Modules/fft_interfaces.o
vloc_psi.o : ../Modules/kind.o

8
PW/setlocal.f90
View File

@ -27,6 +27,7 @@ subroutine setlocal
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE martyna_tuckerman, ONLY : wg_corr_loc, do_comp_mt
USE esm, ONLY : esm_local, esm_bc, do_comp_esm
!
implicit none
@ -57,6 +58,13 @@ subroutine setlocal
enddo
end if
!
IF ( do_comp_esm .and. ( esm_bc .ne. 'pbc' ) ) THEN
!
! ... Perform ESM correction to local potential
!
CALL esm_local ( aux )
ENDIF
!
! ... v_of_0 is (Vloc)(G=0)
!
v_of_0=0.0_DP

5
PW/summary.f90
View File

@ -50,6 +50,7 @@ SUBROUTINE summary()
! DCC
! USE ee_mod, ONLY : do_comp, do_coarse, do_mltgrid, mr1, mr2, mr3
! USE gcoarse, ONLY : ngmc, gcutmc
USE esm, ONLY : do_comp_esm, esm_summary
!
IMPLICIT NONE
!
@ -141,6 +142,10 @@ SUBROUTINE summary()
! DCC
! IF ( do_comp ) CALL write_ee_summary()
!
! ... ESM
!
IF ( do_comp_esm ) CALL esm_summary()
IF ( lelfield ) THEN !here informations for berry's phase el. fields calculations
WRITE(stdout, *)

126
PW/v_of_rho.f90
View File

@ -513,7 +513,7 @@ SUBROUTINE v_h( rhog, ehart, charge, v )
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
USE martyna_tuckerman, ONLY : wg_corr_h, do_comp_mt
USE esm, ONLY: do_comp_esm, esm_hartree, esm_bc
!
IMPLICIT NONE
!
@ -545,71 +545,79 @@ SUBROUTINE v_h( rhog, ehart, charge, v )
!
! ... calculate hartree potential in G-space (NB: V(G=0)=0 )
!
ehart = 0.D0
aux1(:,:) = 0.D0
!
!$omp parallel do private( fac, rgtot_re, rgtot_im ), reduction(+:ehart)
DO ig = gstart, ngm
IF ( do_comp_esm .and. ( esm_bc .ne. 'pbc' ) ) THEN
!
fac = 1.D0 / gg(ig)
! ... calculate modified Hartree potential for ESM
!
rgtot_re = REAL( rhog(ig,1) )
rgtot_im = AIMAG( rhog(ig,1) )
!
IF ( nspin == 2 ) THEN
!
rgtot_re = rgtot_re + REAL( rhog(ig,2) )
rgtot_im = rgtot_im + AIMAG( rhog(ig,2) )
!
END IF
!
ehart = ehart + ( rgtot_re**2 + rgtot_im**2 ) * fac
!
aux1(1,ig) = rgtot_re * fac
aux1(2,ig) = rgtot_im * fac
!
ENDDO
!$omp end parallel do
!
fac = e2 * fpi / tpiba2
!
ehart = ehart * fac
!
aux1 = aux1 * fac
!
IF ( gamma_only ) THEN
!
ehart = ehart * omega
CALL esm_hartree (rhog, ehart, aux)
!
ELSE
!
ehart = ehart * 0.5D0 * omega
ehart = 0.D0
aux1(:,:) = 0.D0
!
!$omp parallel do private( fac, rgtot_re, rgtot_im ), reduction(+:ehart)
DO ig = gstart, ngm
!
fac = 1.D0 / gg(ig)
!
rgtot_re = REAL( rhog(ig,1) )
rgtot_im = AIMAG( rhog(ig,1) )
!
IF ( nspin == 2 ) THEN
!
rgtot_re = rgtot_re + REAL( rhog(ig,2) )
rgtot_im = rgtot_im + AIMAG( rhog(ig,2) )
!
END IF
!
ehart = ehart + ( rgtot_re**2 + rgtot_im**2 ) * fac
!
aux1(1,ig) = rgtot_re * fac
aux1(2,ig) = rgtot_im * fac
!
ENDDO
!$omp end parallel do
!
fac = e2 * fpi / tpiba2
!
ehart = ehart * fac
!
aux1 = aux1 * fac
!
IF ( gamma_only ) THEN
!
ehart = ehart * omega
!
ELSE
!
ehart = ehart * 0.5D0 * omega
!
END IF
!
if (do_comp_mt) then
ALLOCATE( vaux( ngm ), rgtot(ngm) )
rgtot(:) = rhog(:,1)
if (nspin==2) rgtot(:) = rgtot(:) + rhog(:,2)
CALL wg_corr_h (omega, ngm, rgtot, vaux, eh_corr)
aux1(1,1:ngm) = aux1(1,1:ngm) + REAL( vaux(1:ngm))
aux1(2,1:ngm) = aux1(2,1:ngm) + AIMAG(vaux(1:ngm))
ehart = ehart + eh_corr
DEALLOCATE( rgtot, vaux )
end if
!
CALL mp_sum( ehart , intra_pool_comm )
!
aux(:) = 0.D0
!
aux(nl(1:ngm)) = CMPLX ( aux1(1,1:ngm), aux1(2,1:ngm), KIND=dp )
!
IF ( gamma_only ) THEN
!
aux(nlm(1:ngm)) = CMPLX ( aux1(1,1:ngm), -aux1(2,1:ngm), KIND=dp )
!
END IF
END IF
!
if (do_comp_mt) then
ALLOCATE( vaux( ngm ), rgtot(ngm) )
rgtot(:) = rhog(:,1)
if (nspin==2) rgtot(:) = rgtot(:) + rhog(:,2)
CALL wg_corr_h (omega, ngm, rgtot, vaux, eh_corr)
aux1(1,1:ngm) = aux1(1,1:ngm) + REAL( vaux(1:ngm))
aux1(2,1:ngm) = aux1(2,1:ngm) + AIMAG(vaux(1:ngm))
ehart = ehart + eh_corr
DEALLOCATE( rgtot, vaux )
end if
!
CALL mp_sum( ehart , intra_pool_comm )
!
aux(:) = 0.D0
!
aux(nl(1:ngm)) = CMPLX ( aux1(1,1:ngm), aux1(2,1:ngm), KIND=dp )
!
IF ( gamma_only ) THEN
!
aux(nlm(1:ngm)) = CMPLX ( aux1(1,1:ngm), -aux1(2,1:ngm), KIND=dp )
!
END IF
!
! ... transform hartree potential to real space
!

27
PW/vloc_of_g.f90
View File

@ -21,6 +21,7 @@ subroutine vloc_of_g (mesh, msh, rab, r, vloc_at, zp, tpiba2, ngl, &
!
USE kinds
USE constants, ONLY : pi, fpi, e2, eps8
USE esm, ONLY : do_comp_esm, esm_bc
implicit none
!
! first the dummy variables
@ -60,9 +61,19 @@ subroutine vloc_of_g (mesh, msh, rab, r, vloc_at, zp, tpiba2, ngl, &
!
! first the G=0 term
!
do ir = 1, msh
aux (ir) = r (ir) * (r (ir) * vloc_at (ir) + zp * e2)
enddo
IF ( do_comp_esm .and. ( esm_bc .ne. 'pbc' ) ) THEN
!
! ... temporarily redefine term for ESM calculation
!
do ir = 1, msh
aux (ir) = r (ir) * (r (ir) * vloc_at (ir) + zp * e2 &
* qe_erf (r (ir) ) )
enddo
ELSE
do ir = 1, msh
aux (ir) = r (ir) * (r (ir) * vloc_at (ir) + zp * e2)
enddo
END IF
call simpson (msh, aux, rab, vlcp)
vloc (1) = vlcp
igl0 = 2
@ -87,10 +98,12 @@ subroutine vloc_of_g (mesh, msh, rab, r, vloc_at, zp, tpiba2, ngl, &
aux (ir) = aux1 (ir) * sin (gx * r (ir) ) / gx
enddo
call simpson (msh, aux, rab, vlcp)
!
! here we re-add the analytic fourier transform of the erf function
!
vlcp = vlcp - fac * exp ( - gl (igl) * tpiba2 * 0.25d0) / gl (igl)
IF ( ( .not. do_comp_esm ) .or. ( esm_bc .eq. 'pbc' ) ) THEN
!
! here we re-add the analytic fourier transform of the erf function
!
vlcp = vlcp - fac * exp ( - gl (igl) * tpiba2 * 0.25d0) / gl (igl)
END IF
vloc (igl) = vlcp
enddo
vloc (:) = vloc(:) * fpi / omega

70
doc-def/INPUT_PW.def
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@ -1065,9 +1065,79 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
range interactions in ab-initio and force-field-based
calculation in clusters", J.Chem.Phys. 110, 2810 (1999)
'esm' : Effective Screening Medium Method.
For polarized or charged slab calculation, embeds
the simulation cell within an effective semi-
infinite medium in the perpendicular direction
(along z). Embedding regions can be vacuum or
semi-infinite metal electrodes (use 'esm_bc' to
choose boundary conditions). If between two
electrodes, an optional electric field
('esm_efield') may be applied. Method described in
M. Otani and O. Sugino, "First-principles
calculations of charged surfaces and interfaces:
A plane-wave nonrepeated slab approach," PRB 73,
115407 (2006).
NB: Requires cell with a_3 lattice vector along z,
normal to the xy plane, with the slab centered
around z=0. Also requires symmetry checking to be
disabled along z, either by setting 'nosym' = .TRUE.
or by very slight displacement (i.e., 5e-4 a.u.)
of the slab along z.
See 'esm_bc', 'esm_efield', 'esm_w', 'esm_nfit'.
}
}
var esm_bc -type CHARACTER {
see { assume_isolated }
default { 'pbc' }
info {
If assume_isolated = 'esm', determines the boundary
conditions used for either side of the slab.
Currently available choices:
'pbc' (default): regular periodic calculation (no ESM).
'bc1' : Vacuum-slab-vacuum (open boundary conditions)
'bc2' : Metal-slab-metal (dual electrode configuration).
See also 'esm_efield'.
'bc3' : Vacuum-slab-metal
}
}
var esm_w -type REAL {
see { assume_isolated }
default { 0.d0 }
info {
If assume_isolated = 'esm', determines the position offset
[in a.u.] of the start of the effective screening region,
measured relative to the cell edge. (ESM region begins at
z = +/- [L_z/2 + esm_w] ).
}
}
var esm_efield -type REAL {
see { assume_isolated, esm_bc }
default { 0.d0 }
info {
If assume_isolated = 'esm' and esm_bc = 'bc2', gives the
magnitude of the electric field [Ryd/a.u.] to be applied
between semi-infinite ESM electrodes.
}
}
var esm_nfit -type INTEGER {
see { assume_isolated }
default { 4 }
info {
If assume_isolated = 'esm', gives the number of z-grid points
for the polynomial fit along the cell edge.
}
}
var london -type LOGICAL {
default { .FALSE. }
info {

62
examples/ESM_example/README Normal file
View File

@ -0,0 +1,62 @@
This example shows how to use the Effective Screening Medium Method (ESM)
to calculate the total energy, charge density, force, and potential of a
polarized or charged medium.
ESM screens the electronic charge of a polarized/charged medium along one
perpendicular direction by introducing a classical charge model and a local
relative permittivity into the first-principles calculation framework. This
permits calculations using open boundary conditions (OBC). The method is
described in detail in M. Otani and O. Sugino, "First-principles calculations
of charged surfaces and interfaces: A plane-wave nonrepeated slab approach,"
PRB 73, 115407 (2006).
In addition to 'pbc' (ordinary periodic boundary conditions with ESM
disabled), the code allows three different sets of boundary conditions
perpendicular to the polarized medium:
1) 'bc1' : Immerse the medium between two semi-infinite vacuum regions;
2) 'bc2' : Immerse the medium between two semi-infinite metallic electrodes,
with optional fixed field applied between them;
3) 'bc3' : Immerse the medium between one semi-infinite vacuum region and one
semi-infinite metallic electrode.
The example calculation proceeds as follows:
esm_bc = 'bc1':
1) make a self-consistent calculation for H2O with esm_bc = 'pbc' (ESM off)
(input=H2O.noesm.in, output=H2O.noesm.out). Using 'pbc' causes the
code to print out the density and potential (hartree + local) along z, even
though ESM is disabled. Note that the molecule has a z-oriented dipole.
2) make a self-consistent calculation for H2O with esm_bc = 'bc1'
(input=H2O.bc1.in, output=H2O.bc1.out). This simulates the water molecule
in an infinite vacuum along the z-direction, preventing dipole-dipole
interaction between periodic images.
esm_bc = 'bc2':
3) make a self-consistent calculation for Al(111) with esm_bc = 'bc2',
without an applied field (input=Al111.bc2.in, output=Al111.bc2.out).
This simulates the slab sandwiched between two uncharged semi-infinite
metal electrodes.
4) make a self-consistent calculation for Al(111) with esm_bc = 'bc2',
this time with an applied field (input=Al111.bc2_efield.in,
output=Al111.bc2_efield.out). The slab polarizes in response.
esm_bc = 'bc3':
5) make a self-consistent calculation for Al(111) with esm_bc = 'bc3' to
simulate a semi-infinite system in contact with vacuum
(input=Al111.bc3.in, output=Al111.bc3.out).
6) make a self-consistent calculation for Al(111) with esm_bc = 'bc3' to
simulate a semi-infinite system in contact with vacuum with a weakly
negative (-0.005e) overall charge (input=Al111.bc3_m005.in,
output=Al111.bc3_m005.out). Note that the charge migrates to the surface/
vacuum interface.
7) Repeat #6 but with a weakly positive (+0.005e) overall charge
(input=Al111.bc3_p005.in, output=Al111.bc3_p005.out).

1016
examples/ESM_example/reference/Al111.bc2.out Normal file
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File diff suppressed because it is too large Load Diff

934
examples/ESM_example/reference/Al111.bc2_efield.out Normal file
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@ -0,0 +1,934 @@
Program PWSCF v.> 4.2 starts on 28Jan2011 at 15:41: 5
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 4 processors
R & G space division: proc/pool = 4
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
Waiting for input...
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Planes per process (thick) : nr3 = 225 npp = 57 ncplane = 256
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 57 41 5901 57 41 5901 15 1373
2 56 40 5892 56 40 5892 16 1368
3 56 41 5927 56 41 5927 15 1361
4 56 41 5927 56 41 5927 15 1371
tot 225 163 23647 225 163 23647 61 5473
bravais-lattice index = 0
lattice parameter (a_0) = 7.6534 a.u.
unit-cell volume = 1941.1667 (a.u.)^3
number of atoms/cell = 7
number of atomic types = 1
number of electrons = 21.00
number of Kohn-Sham states= 15
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
EXX-fraction = 0.00
Effective Screening Medium Method
=================================
field strength (Ry/a.u.) = 0.00
ESM offset from cell edge (a.u.) = 0.00
grid points for fit at edges = 4
Boundary Conditions: Metal-Slab-Metal
celldm(1)= 7.653394 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.707107 0.000000 0.000000 )
a(2) = ( 0.353553 0.612372 0.000000 )
a(3) = ( 0.000000 0.000000 10.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.414214 -0.816497 0.000000 )
b(2) = ( 0.000000 1.632993 0.000000 )
b(3) = ( 0.000000 0.000000 0.100000 )
PseudoPot. # 1 for Al read from file Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 Al tau( 1) = ( 0.0000000 0.0000000 -1.7320512 )
2 Al tau( 2) = ( 0.0000000 0.4082492 -1.1547008 )
3 Al tau( 3) = ( 0.3535529 0.2041234 -0.5773504 )
4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.4082492 0.5773504 )
6 Al tau( 6) = ( 0.3535529 0.2041234 1.1547008 )
7 Al tau( 7) = ( 0.0000000 0.0000000 1.7320512 )
number of k points= 34 Methfessel-Paxton smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.2041241 0.0000000), wk = 0.0625000
k( 3) = ( 0.0000000 0.4082483 0.0000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.6123724 0.0000000), wk = 0.0625000
k( 5) = ( 0.0000000 -0.8164966 0.0000000), wk = 0.0312500
k( 6) = ( 0.1767767 -0.1020621 0.0000000), wk = 0.0625000
k( 7) = ( 0.1767767 0.1020621 0.0000000), wk = 0.0625000
k( 8) = ( 0.1767767 0.3061862 0.0000000), wk = 0.0625000
k( 9) = ( 0.1767767 0.5103104 0.0000000), wk = 0.0625000
k( 10) = ( 0.1767767 -0.9185587 0.0000000), wk = 0.0625000
k( 11) = ( 0.1767767 -0.7144345 0.0000000), wk = 0.0625000
k( 12) = ( 0.1767767 -0.5103104 0.0000000), wk = 0.0625000
k( 13) = ( 0.1767767 -0.3061862 0.0000000), wk = 0.0625000
k( 14) = ( 0.3535534 -0.2041241 0.0000000), wk = 0.0625000
k( 15) = ( 0.3535534 0.0000000 0.0000000), wk = 0.0625000
k( 16) = ( 0.3535534 0.2041241 0.0000000), wk = 0.0625000
k( 17) = ( 0.3535534 0.4082483 0.0000000), wk = 0.0625000
k( 18) = ( 0.3535534 -1.0206207 0.0000000), wk = 0.0625000
k( 19) = ( 0.3535534 -0.8164966 0.0000000), wk = 0.0625000
k( 20) = ( 0.3535534 -0.6123724 0.0000000), wk = 0.0625000
k( 21) = ( 0.3535534 -0.4082483 0.0000000), wk = 0.0625000
k( 22) = ( 0.5303301 -0.3061862 0.0000000), wk = 0.0625000
k( 23) = ( 0.5303301 -0.1020621 0.0000000), wk = 0.0625000
k( 24) = ( 0.5303301 0.1020621 0.0000000), wk = 0.0625000
k( 25) = ( 0.5303301 0.3061862 0.0000000), wk = 0.0625000
k( 26) = ( 0.5303301 -1.1226828 0.0000000), wk = 0.0625000
k( 27) = ( 0.5303301 -0.9185587 0.0000000), wk = 0.0625000
k( 28) = ( 0.5303301 -0.7144345 0.0000000), wk = 0.0625000
k( 29) = ( 0.5303301 -0.5103104 0.0000000), wk = 0.0625000
k( 30) = ( -0.7071068 0.4082483 0.0000000), wk = 0.0312500
k( 31) = ( -0.7071068 0.6123724 0.0000000), wk = 0.0625000
k( 32) = ( -0.7071068 0.8164966 0.0000000), wk = 0.0625000
k( 33) = ( -0.7071068 1.0206207 0.0000000), wk = 0.0625000
k( 34) = ( -0.7071068 -0.4082483 0.0000000), wk = 0.0312500
G cutoff = 118.6966 ( 23647 G-vectors) FFT grid: ( 16, 16,225)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.19 Mb ( 821, 15)
NL pseudopotentials 0.35 Mb ( 821, 28)
Each V/rho on FFT grid 0.22 Mb ( 14592)
Each G-vector array 0.05 Mb ( 5901)
G-vector shells 0.02 Mb ( 2424)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.75 Mb ( 821, 60)
Each subspace H/S matrix 0.05 Mb ( 60, 60)
Each <psi_i|beta_j> matrix 0.01 Mb ( 28, 15)
Arrays for rho mixing 1.78 Mb ( 14592, 8)
Check: negative/imaginary core charge= -0.000010 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000290
starting charge 20.98274, renormalised to 21.00000
negative rho (up, down): 0.290E-03 0.000E+00
Starting wfc are 28 atomic wfcs
total cpu time spent up to now is 1.51 secs
per-process dynamical memory: 30.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.4
negative rho (up, down): 0.221E-03 0.000E+00
total cpu time spent up to now is 3.44 secs
total energy = -85.21923775 Ry
Harris-Foulkes estimate = -85.59494328 Ry
estimated scf accuracy < 1.07904066 Ry
iteration # 2 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.14E-03, avg # of iterations = 12.2
negative rho (up, down): 0.213E-03 0.000E+00
total cpu time spent up to now is 6.61 secs
total energy = -83.67472910 Ry
Harris-Foulkes estimate = -87.67124779 Ry
estimated scf accuracy < 143.35598582 Ry
iteration # 3 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.14E-03, avg # of iterations = 6.2
negative rho (up, down): 0.202E-03 0.000E+00
total cpu time spent up to now is 8.42 secs
total energy = -85.45380020 Ry
Harris-Foulkes estimate = -85.72603472 Ry
estimated scf accuracy < 3.89695496 Ry
iteration # 4 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.14E-03, avg # of iterations = 1.2
negative rho (up, down): 0.191E-03 0.000E+00
total cpu time spent up to now is 9.58 secs
total energy = -85.57471002 Ry
Harris-Foulkes estimate = -85.58514113 Ry
estimated scf accuracy < 0.30401851 Ry
iteration # 5 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.45E-03, avg # of iterations = 3.6
negative rho (up, down): 0.161E-03 0.000E+00
total cpu time spent up to now is 10.95 secs
total energy = -85.60278218 Ry
Harris-Foulkes estimate = -85.60980656 Ry
estimated scf accuracy < 0.06346216 Ry
iteration # 6 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 5 eigenvalues not converged
ethr = 3.02E-04, avg # of iterations = 13.1
negative rho (up, down): 0.799E-04 0.000E+00
total cpu time spent up to now is 14.02 secs
total energy = -85.62642030 Ry
Harris-Foulkes estimate = -85.64131153 Ry
estimated scf accuracy < 0.13713336 Ry
iteration # 7 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
ethr = 3.02E-04, avg # of iterations = 2.9
negative rho (up, down): 0.591E-04 0.000E+00
total cpu time spent up to now is 15.36 secs
total energy = -85.62617787 Ry
Harris-Foulkes estimate = -85.63147280 Ry
estimated scf accuracy < 0.07053189 Ry
iteration # 8 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.02E-04, avg # of iterations = 1.0
negative rho (up, down): 0.653E-06 0.000E+00
total cpu time spent up to now is 16.50 secs
total energy = -85.62857562 Ry
Harris-Foulkes estimate = -85.63026813 Ry
estimated scf accuracy < 0.01299943 Ry
iteration # 9 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
ethr = 6.19E-05, avg # of iterations = 8.6
total cpu time spent up to now is 18.84 secs
total energy = -85.63141092 Ry
Harris-Foulkes estimate = -85.63488341 Ry
estimated scf accuracy < 0.14114392 Ry
iteration # 10 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
ethr = 6.19E-05, avg # of iterations = 2.7
negative rho (up, down): 0.692E-06 0.000E+00
total cpu time spent up to now is 20.24 secs
total energy = -85.62653530 Ry
Harris-Foulkes estimate = -85.63221571 Ry
estimated scf accuracy < 0.08698457 Ry
iteration # 11 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.19E-05, avg # of iterations = 3.8
negative rho (up, down): 0.944E-06 0.000E+00
total cpu time spent up to now is 21.64 secs
total energy = -85.63012163 Ry
Harris-Foulkes estimate = -85.63008725 Ry
estimated scf accuracy < 0.00306481 Ry
iteration # 12 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.46E-05, avg # of iterations = 12.2
negative rho (up, down): 0.635E-06 0.000E+00
total cpu time spent up to now is 24.26 secs
total energy = -85.63073133 Ry
Harris-Foulkes estimate = -85.63170867 Ry
estimated scf accuracy < 0.01374903 Ry
iteration # 13 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.46E-05, avg # of iterations = 2.7
total cpu time spent up to now is 25.52 secs
total energy = -85.63042044 Ry
Harris-Foulkes estimate = -85.63096759 Ry
estimated scf accuracy < 0.00501306 Ry
iteration # 14 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.46E-05, avg # of iterations = 1.6
total cpu time spent up to now is 26.70 secs
total energy = -85.63064442 Ry
Harris-Foulkes estimate = -85.63068200 Ry
estimated scf accuracy < 0.00011835 Ry
iteration # 15 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.64E-07, avg # of iterations = 15.9
total cpu time spent up to now is 30.52 secs
total energy = -85.63095460 Ry
Harris-Foulkes estimate = -85.63125939 Ry
estimated scf accuracy < 0.00300442 Ry
iteration # 16 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.64E-07, avg # of iterations = 4.8
total cpu time spent up to now is 32.51 secs
total energy = -85.63096487 Ry
Harris-Foulkes estimate = -85.63102508 Ry
estimated scf accuracy < 0.00080739 Ry
iteration # 17 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.64E-07, avg # of iterations = 1.0
total cpu time spent up to now is 33.66 secs
total energy = -85.63092670 Ry
Harris-Foulkes estimate = -85.63097572 Ry
estimated scf accuracy < 0.00036363 Ry
iteration # 18 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.64E-07, avg # of iterations = 4.4
total cpu time spent up to now is 35.37 secs
total energy = -85.63097868 Ry
Harris-Foulkes estimate = -85.63098080 Ry
estimated scf accuracy < 0.00002431 Ry
iteration # 19 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.16E-07, avg # of iterations = 3.5
total cpu time spent up to now is 36.74 secs
total energy = -85.63097896 Ry
Harris-Foulkes estimate = -85.63098296 Ry
estimated scf accuracy < 0.00001321 Ry
iteration # 20 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.29E-08, avg # of iterations = 4.0
total cpu time spent up to now is 38.27 secs
total energy = -85.63098322 Ry
Harris-Foulkes estimate = -85.63098398 Ry
estimated scf accuracy < 0.00001004 Ry
iteration # 21 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.78E-08, avg # of iterations = 1.0
total cpu time spent up to now is 39.42 secs
total energy = -85.63098295 Ry
Harris-Foulkes estimate = -85.63098356 Ry
estimated scf accuracy < 0.00000639 Ry
iteration # 22 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 40.57 secs
total energy = -85.63098243 Ry
Harris-Foulkes estimate = -85.63098315 Ry
estimated scf accuracy < 0.00000329 Ry
iteration # 23 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.57E-08, avg # of iterations = 2.1
total cpu time spent up to now is 41.79 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2893 PWs) bands (ev):
-14.0021 -13.6388 -13.0396 -12.1998 -11.1162 -9.8505 -8.3504 -6.8431
-5.0236 -3.1708 -1.3926 -0.4596 -0.1009 0.3563 0.6475
k = 0.0000 0.2041 0.0000 ( 2891 PWs) bands (ev):
-13.6252 -13.2625 -12.6644 -11.8264 -10.7452 -9.4818 -7.9819 -6.4889
-4.6703 -2.8247 -1.0526 -0.0800 0.2603 0.7242 1.0179
k = 0.0000 0.4082 0.0000 ( 2909 PWs) bands (ev):
-12.4995 -12.1391 -11.5451 -10.7125 -9.6380 -8.3831 -6.8898 -5.4340
-3.6417 -1.9175 -0.9366 -0.4797 -0.0608 0.2651 0.7845
k = 0.0000 0.6124 0.0000 ( 2936 PWs) bands (ev):
-10.6413 -10.2852 -9.6985 -8.8772 -7.8200 -6.5962 -5.2387 -4.8701
-4.4811 -3.8781 -3.4854 -3.0299 -2.0328 -1.7344 -0.8388
k = 0.0000-0.8165 0.0000 ( 2982 PWs) bands (ev):
-8.0880 -8.0780 -7.7645 -7.7075 -7.1912 -7.1453 -6.4202 -6.3711
-5.5178 -4.9705 -3.9933 -3.8868 -2.5669 -2.4267 -1.2569
k = 0.1768-0.1021 0.0000 ( 2891 PWs) bands (ev):
-13.6252 -13.2625 -12.6644 -11.8264 -10.7452 -9.4818 -7.9819 -6.4889
-4.6703 -2.8247 -1.0526 -0.0800 0.2603 0.7242 1.0179
k = 0.1768 0.1021 0.0000 ( 2891 PWs) bands (ev):
-13.6252 -13.2625 -12.6644 -11.8264 -10.7452 -9.4818 -7.9819 -6.4889
-4.6703 -2.8247 -1.0526 -0.0800 0.2603 0.7242 1.0179
k = 0.1768 0.3062 0.0000 ( 2894 PWs) bands (ev):
-12.8737 -12.5126 -11.9172 -11.0828 -10.0059 -8.7476 -7.2509 -5.7835
-3.9733 -2.1550 -0.4392 0.6598 0.8649 1.3363 1.5640
k = 0.1768 0.5103 0.0000 ( 2934 PWs) bands (ev):
-11.3820 -11.0242 -10.4343 -9.6078 -8.5420 -7.2989 -5.8255 -4.4058
-2.9795 -2.5785 -2.1254 -1.6790 -1.0171 -0.6989 -0.0245
k = 0.1768-0.9186 0.0000 ( 2943 PWs) bands (ev):
-9.1720 -8.8206 -8.2420 -7.4356 -6.4381 -6.2631 -5.9494 -5.5275
-5.1120 -4.4151 -3.5273 -3.3818 -2.3030 -2.1747 -0.9821
k = 0.1768-0.7144 0.0000 ( 2943 PWs) bands (ev):
-9.1720 -8.8206 -8.2420 -7.4356 -6.4381 -6.2631 -5.9494 -5.5275
-5.1120 -4.4151 -3.5273 -3.3818 -2.3030 -2.1747 -0.9821
k = 0.1768-0.5103 0.0000 ( 2934 PWs) bands (ev):
-11.3820 -11.0242 -10.4343 -9.6078 -8.5420 -7.2989 -5.8255 -4.4058
-2.9795 -2.5785 -2.1254 -1.6790 -1.0171 -0.6989 -0.0245
k = 0.1768-0.3062 0.0000 ( 2894 PWs) bands (ev):
-12.8737 -12.5126 -11.9172 -11.0828 -10.0059 -8.7476 -7.2509 -5.7835
-3.9733 -2.1550 -0.4392 0.6598 0.8649 1.3363 1.5640
k = 0.3536-0.2041 0.0000 ( 2909 PWs) bands (ev):
-12.4995 -12.1391 -11.5451 -10.7125 -9.6380 -8.3831 -6.8898 -5.4340
-3.6417 -1.9175 -0.9366 -0.4797 -0.0608 0.2651 0.7845
k = 0.3536 0.0000 0.0000 ( 2894 PWs) bands (ev):
-12.8737 -12.5126 -11.9172 -11.0828 -10.0059 -8.7476 -7.2509 -5.7835
-3.9733 -2.1550 -0.4392 0.6598 0.8649 1.3363 1.5640
k = 0.3536 0.2041 0.0000 ( 2909 PWs) bands (ev):
-12.4995 -12.1391 -11.5451 -10.7125 -9.6380 -8.3831 -6.8898 -5.4340
-3.6417 -1.9175 -0.9366 -0.4797 -0.0608 0.2651 0.7845
k = 0.3536 0.4082 0.0000 ( 2934 PWs) bands (ev):
-11.3820 -11.0242 -10.4343 -9.6078 -8.5420 -7.2989 -5.8255 -4.4058
-2.9795 -2.5785 -2.1255 -1.6790 -1.0171 -0.6989 -0.0245
k = 0.3536-1.0206 0.0000 ( 2964 PWs) bands (ev):
-9.5372 -9.1845 -8.6031 -7.7904 -6.7471 -5.5512 -4.2770 -3.8354
-3.8262 -3.5915 -3.3482 -2.9213 -2.6439 -2.3515 -2.1092
k = 0.3536-0.8165 0.0000 ( 2968 PWs) bands (ev):
-7.0070 -6.9959 -6.6926 -6.6253 -6.1290 -6.0665 -5.3607 -5.3239
-4.4996 -4.2093 -3.9158 -3.8567 -3.4348 -3.1936 -2.6473
k = 0.3536-0.6124 0.0000 ( 2964 PWs) bands (ev):
-9.5372 -9.1845 -8.6031 -7.7904 -6.7471 -5.5512 -4.2770 -3.8354
-3.8262 -3.5915 -3.3482 -2.9213 -2.6439 -2.3515 -2.1092
k = 0.3536-0.4082 0.0000 ( 2934 PWs) bands (ev):
-11.3820 -11.0242 -10.4343 -9.6078 -8.5420 -7.2989 -5.8255 -4.4058
-2.9795 -2.5785 -2.1254 -1.6790 -1.0171 -0.6989 -0.0245
k = 0.5303-0.3062 0.0000 ( 2936 PWs) bands (ev):
-10.6413 -10.2852 -9.6985 -8.8772 -7.8200 -6.5962 -5.2387 -4.8701
-4.4811 -3.8781 -3.4854 -3.0299 -2.0328 -1.7344 -0.8388
k = 0.5303-0.1021 0.0000 ( 2934 PWs) bands (ev):
-11.3820 -11.0242 -10.4343 -9.6078 -8.5420 -7.2989 -5.8255 -4.4058
-2.9795 -2.5785 -2.1254 -1.6790 -1.0171 -0.6989 -0.0245
k = 0.5303 0.1021 0.0000 ( 2934 PWs) bands (ev):
-11.3820 -11.0242 -10.4343 -9.6078 -8.5420 -7.2989 -5.8255 -4.4058
-2.9795 -2.5785 -2.1255 -1.6790 -1.0171 -0.6989 -0.0245
k = 0.5303 0.3062 0.0000 ( 2936 PWs) bands (ev):
-10.6413 -10.2852 -9.6985 -8.8772 -7.8200 -6.5962 -5.2387 -4.8701
-4.4811 -3.8781 -3.4854 -3.0299 -2.0328 -1.7344 -0.8388
k = 0.5303-1.1227 0.0000 ( 2943 PWs) bands (ev):
-9.1720 -8.8206 -8.2420 -7.4356 -6.4381 -6.2631 -5.9494 -5.5275
-5.1120 -4.4151 -3.5273 -3.3818 -2.3030 -2.1747 -0.9821
k = 0.5303-0.9186 0.0000 ( 2968 PWs) bands (ev):
-7.0070 -6.9959 -6.6926 -6.6253 -6.1290 -6.0665 -5.3607 -5.3239
-4.4996 -4.2093 -3.9158 -3.8567 -3.4348 -3.1936 -2.6473
k = 0.5303-0.7144 0.0000 ( 2968 PWs) bands (ev):
-7.0070 -6.9959 -6.6926 -6.6253 -6.1290 -6.0665 -5.3607 -5.3239
-4.4996 -4.2093 -3.9158 -3.8567 -3.4348 -3.1936 -2.6473
k = 0.5303-0.5103 0.0000 ( 2943 PWs) bands (ev):
-9.1720 -8.8206 -8.2420 -7.4356 -6.4381 -6.2631 -5.9494 -5.5275
-5.1120 -4.4151 -3.5273 -3.3818 -2.3030 -2.1747 -0.9821
k =-0.7071 0.4082 0.0000 ( 2982 PWs) bands (ev):
-8.0880 -8.0780 -7.7645 -7.7075 -7.1912 -7.1453 -6.4202 -6.3711
-5.5178 -4.9705 -3.9933 -3.8868 -2.5669 -2.4267 -1.2569
k =-0.7071 0.6124 0.0000 ( 2943 PWs) bands (ev):
-9.1720 -8.8206 -8.2420 -7.4356 -6.4381 -6.2631 -5.9494 -5.5275
-5.1120 -4.4151 -3.5273 -3.3818 -2.3030 -2.1747 -0.9821
k =-0.7071 0.8165 0.0000 ( 2964 PWs) bands (ev):
-9.5372 -9.1845 -8.6031 -7.7904 -6.7471 -5.5512 -4.2770 -3.8354
-3.8262 -3.5915 -3.3482 -2.9213 -2.6439 -2.3515 -2.1092
k =-0.7071 1.0206 0.0000 ( 2943 PWs) bands (ev):
-9.1720 -8.8206 -8.2420 -7.4356 -6.4381 -6.2631 -5.9494 -5.5275
-5.1120 -4.4151 -3.5273 -3.3818 -2.3030 -2.1747 -0.9821
k =-0.7071-0.4082 0.0000 ( 2982 PWs) bands (ev):
-8.0880 -8.0780 -7.7645 -7.7075 -7.1912 -7.1453 -6.4202 -6.3711
-5.5178 -4.9705 -3.9933 -3.8868 -2.5669 -2.4267 -1.2569
the Fermi energy is -3.0294 ev
! total energy = -85.63098262 Ry
Harris-Foulkes estimate = -85.63098288 Ry
estimated scf accuracy < 0.00000026 Ry
The total energy is the sum of the following terms:
one-electron contribution = -6091.14065260 Ry
hartree contribution = 3047.52022357 Ry
xc contribution = -69.97838987 Ry
ewald contribution = 3027.96511646 Ry
smearing contrib. (-TS) = 0.00271983 Ry
ESM Charge and Potential
========================
z (A) rho (e) Avg v_hartree Avg v_local Avg v_hart+v_loc
(eV/A) (eV/A) (eV/A)
==========================================================================
-20.160 0.00000 176.6521522 -174.0822693 2.5698829
-19.980 0.00000 196.1861816 -193.0405978 3.1455838
-19.800 0.00000 242.7390214 -239.1945884 3.5444330
-19.620 0.00000 318.4345727 -314.7577784 3.6767943
-19.440 0.00000 409.4173774 -405.7698177 3.6475596
-19.260 0.00000 500.3980882 -496.7808738 3.6172144
-19.080 0.00000 591.3799390 -587.7917290 3.5882100
-18.900 0.00000 682.3616081 -678.8039703 3.5576378
-18.720 0.00000 773.3424968 -769.8136475 3.5288492
-18.540 0.00000 864.3251181 -860.8270512 3.4980668
-18.360 0.00000 955.3050647 -951.8355897 3.4694750
-18.180 0.00000 1046.2886043 -1042.8501006 3.4385038
-18.000 0.00000 1137.2676564 -1133.8575713 3.4100851
-17.820 0.00000 1228.2520535 -1224.8731027 3.3789508
-17.640 0.00000 1319.2302845 -1315.8796075 3.3506769
-17.460 0.00000 1410.2154535 -1406.8960434 3.3194101
-17.280 0.00000 1501.1929602 -1497.9017117 3.2912484
-17.100 0.00000 1592.1787938 -1588.9189099 3.2598839
-16.920 0.00000 1683.1556931 -1679.9238956 3.2317974
-16.740 0.00000 1774.1420657 -1770.9416917 3.2003740
-16.560 0.00000 1865.1184907 -1861.9461688 3.1723219
-16.380 0.00000 1956.1052626 -1952.9643804 3.1408822
-16.200 0.00000 2047.0813581 -2043.9685382 3.1128198
-16.020 0.00000 2138.0683805 -2134.9869703 3.0814102
-15.840 0.00000 2229.0442980 -2225.9910083 3.0532897
-15.660 0.00000 2320.0314175 -2317.0094584 3.0219591
-15.480 0.00000 2411.0073105 -2408.0135806 2.9937299
-15.300 0.00000 2501.9943744 -2499.0318446 2.9625298
-15.120 0.00000 2592.9703931 -2590.0362538 2.9341393
-14.940 0.00000 2683.9572545 -2681.0541315 2.9031229
-14.760 0.00000 2774.9335410 -2772.0590239 2.8745171
-14.580 0.00000 2865.9200629 -2863.0763246 2.8437384
-14.400 0.00000 2956.8967468 -2954.0818843 2.8148625
-14.220 0.00000 3047.8828068 -3045.0984316 2.7843752
-14.040 0.00000 3138.8600004 -3136.1048259 2.7551745
-13.860 0.00000 3229.8454940 -3227.1204627 2.7250312
-13.680 0.00000 3320.8232892 -3318.1278376 2.6954517
-13.500 0.00000 3411.8081325 -3409.1424300 2.6657025
-13.320 0.00000 3502.7865973 -3500.1509066 2.6356907
-13.140 0.00000 3593.7707274 -3591.1643468 2.6063806
-12.960 0.00000 3684.7499015 -3682.1740189 2.5758826
-12.780 0.00001 3775.7332765 -3773.1862275 2.5470491
-12.600 0.00001 3866.7131680 -3864.1971600 2.5160079
-12.420 0.00001 3957.6957591 -3955.2080870 2.4876722
-12.240 0.00002 4048.6763320 -4046.2203111 2.4560209
-12.060 0.00003 4139.6581119 -4137.2299197 2.4281922
-11.880 0.00004 4230.6392691 -4228.2434388 2.3958303
-11.700 0.00006 4321.6201708 -4319.2517504 2.3684204
-11.520 0.00009 4412.6016949 -4410.2665553 2.3351395
-11.340 0.00014 4503.5815344 -4501.2736003 2.3079341
-11.160 0.00021 4594.5629742 -4592.2896527 2.2733215
-10.980 0.00033 4685.5412299 -4683.2954789 2.2457510
-10.800 0.00051 4776.5215487 -4774.3127268 2.2088219
-10.620 0.00079 4867.4968575 -4865.3173897 2.1794678
-10.440 0.00125 4958.4736717 -4956.3357788 2.1378929
-10.260 0.00197 5049.4425007 -5047.3393253 2.1031753
-10.080 0.00309 5140.4099179 -5138.3588186 2.0510992
-9.900 0.00485 5231.3633484 -5229.3612568 2.0020916
-9.720 0.00768 5322.3071088 -5320.3818551 1.9252537
-9.540 0.01214 5413.2228322 -5411.3831109 1.8397214
-9.360 0.01911 5504.1072022 -5502.4049735 1.7022287
-9.180 0.03009 5594.9292265 -5593.4047958 1.5244307
-9.000 0.04734 5685.6659930 -5684.4283637 1.2376294
-8.820 0.07373 5776.2561154 -5775.4260326 0.8300828
-8.640 0.11264 5866.6305079 -5866.4525262 0.1779817
-8.460 0.16826 5956.6642849 -5957.4460632 -0.7817783
-8.280 0.24455 6046.2011266 -6048.4795318 -2.2784052
-8.100 0.34112 6135.0080879 -6139.4638030 -4.4557151
-7.920 0.44835 6222.8103048 -6230.5244780 -7.7141731
-7.740 0.54832 6309.2895042 -6321.3300723 -12.0405680
-7.560 0.62409 6394.1612369 -6413.1571959 -18.9959589
-7.380 0.66885 6477.1986841 -6506.5679754 -29.3692913
-7.200 0.68651 6558.2731293 -6596.3146160 -38.0414868
-7.020 0.68704 6637.3266561 -6678.5867089 -41.2600529
-6.840 0.68226 6714.3571775 -6752.8001128 -38.4429353
-6.660 0.68025 6789.3751982 -6819.4539380 -30.0787398
-6.480 0.68009 6862.3875084 -6882.1003183 -19.7128098
-6.300 0.67583 6933.3965416 -6946.1724945 -12.7759529
-6.120 0.66701 7002.4137776 -7011.3872569 -8.9734793
-5.940 0.66158 7069.4652333 -7076.3677348 -6.9025015
-5.760 0.66700 7134.5620170 -7141.3868127 -6.8247956
-5.580 0.68130 7197.6923752 -7206.4208311 -8.7284559
-5.400 0.69387 7258.8124342 -7271.2492443 -12.4368101
-5.220 0.69489 7317.8928139 -7337.0803080 -19.1874940
-5.040 0.68439 7374.9247658 -7404.5046563 -29.5798905
-4.860 0.67130 7429.9431410 -7468.1766912 -38.2335502
-4.680 0.66474 7482.9775329 -7524.3864666 -41.4089337
-4.500 0.66839 7534.0534347 -7572.5127477 -38.4593130
-4.320 0.67962 7583.1534104 -7613.1153400 -29.9619296
-4.140 0.69015 7630.2539510 -7649.7464166 -19.4924656
-3.960 0.69120 7675.3186983 -7687.8504514 -12.5317531
-3.780 0.68218 7718.3523478 -7727.0590827 -8.7067349
-3.600 0.67216 7759.3715874 -7766.0467736 -6.6751862
-3.420 0.67084 7798.4108027 -7805.0624416 -6.6516389
-3.240 0.67891 7835.4665970 -7844.1019528 -8.6353558
-3.060 0.68764 7870.5242489 -7882.9275099 -12.4032610
-2.880 0.68816 7903.5539433 -7922.7842517 -19.2303084
-2.700 0.68054 7934.5600206 -7964.2033580 -29.6433375
-2.520 0.67249 7963.5575479 -8001.8158529 -38.2583049
-2.340 0.67052 7990.5733659 -8031.9502977 -41.3769318
-2.160 0.67579 8015.6089146 -8054.0003110 -38.3913964
-1.980 0.68497 8038.6528914 -8068.5431203 -29.8902289
-1.800 0.69091 8059.6773623 -8079.1665949 -19.4892327
-1.620 0.68660 8078.6685736 -8091.2969343 -12.6283607
-1.440 0.67311 8095.6378432 -8104.5032075 -8.8653644
-1.260 0.66074 8110.6226381 -8117.4956453 -6.8730072
-1.080 0.65985 8123.6571522 -8130.5090893 -6.8519370
-0.900 0.67094 8134.7426836 -8143.5540586 -8.8113750
-0.720 0.68446 8143.8509989 -8156.3757456 -12.5247468
-0.540 0.69043 8150.9421240 -8170.2604310 -19.3183069
-0.360 0.68768 8156.0021101 -8185.6706107 -29.6685006
-0.180 0.68244 8159.0333494 -8197.2271250 -38.1937756
0.000 0.68020 8160.0545832 -8201.2815417 -41.2269585
0.180 0.68255 8159.0668292 -8197.2606122 -38.1937830
0.360 0.68787 8156.0692450 -8185.7380728 -29.6688278
0.540 0.69064 8151.0414138 -8170.3608979 -19.3194841
0.720 0.68463 8143.9833001 -8156.5106591 -12.5273590
0.900 0.67104 8134.9055907 -8143.7215214 -8.8159307
1.080 0.65988 8123.8526902 -8130.7114329 -6.8587426
1.260 0.66069 8110.8479850 -8117.7301300 -6.8821450
1.440 0.67301 8095.8962679 -8104.7729507 -8.8766828
1.620 0.68649 8078.9568911 -8091.5984758 -12.6415846
1.800 0.69082 8059.9996637 -8079.5036988 -19.5040351
1.980 0.68493 8039.0053852 -8068.9117609 -29.9063757
2.160 0.67581 8015.9959530 -8054.4047302 -38.4087771
2.340 0.67057 7990.9904689 -8032.3860853 -41.3956164
2.520 0.67252 7964.0091137 -8002.2875374 -38.2784236
2.700 0.68051 7935.0413527 -7964.7063442 -29.6649915
2.880 0.68804 7904.0697566 -7923.3231490 -19.2533924
3.060 0.68745 7871.0702942 -7883.4977476 -12.4274534
3.240 0.67867 7836.0479138 -7844.7080100 -8.6600962
3.420 0.67061 7799.0237198 -7805.6999831 -6.6762633
3.600 0.67197 7760.0209336 -7766.7199399 -6.6990063
3.780 0.68207 7719.0347643 -7727.7639769 -8.7292125
3.960 0.69118 7676.0381225 -7688.5906801 -12.5525576
4.140 0.69021 7631.0071582 -7650.5187074 -19.5115492
4.320 0.67972 7583.9431385 -7613.9225907 -29.9794522
4.500 0.66846 7534.8769205 -7573.3524717 -38.4755512
4.680 0.66472 7483.8366322 -7525.2607068 -41.4240746
4.860 0.67117 7430.8363344 -7469.0838763 -38.2475418
5.040 0.68419 7375.8535011 -7405.4458631 -29.5923620
5.220 0.69467 7318.8571126 -7338.0549717 -19.1978592
5.400 0.69372 7259.8129469 -7272.2574056 -12.4444587
5.580 0.68127 7198.7300171 -7207.4629801 -8.7329631
5.760 0.66711 7135.6358414 -7142.4619275 -6.8260861
5.940 0.66182 7070.5764557 -7077.4773641 -6.9009083
6.120 0.66731 7003.5596358 -7012.5293361 -8.9697002
6.300 0.67607 6934.5787617 -6947.3495876 -12.7708258
6.480 0.68018 6863.6023404 -6883.3093841 -19.7070436
6.660 0.68011 6790.6258940 -6820.6984671 -30.0725731
6.840 0.68188 6715.6402490 -6754.0761981 -38.4359491
7.020 0.68653 6638.6475106 -6679.8986362 -41.2511256
7.200 0.68614 6559.6285660 -6597.6577634 -38.0291974
7.380 0.66890 6478.5946673 -6507.9472541 -29.3525867
7.560 0.62477 6395.5924186 -6414.5674558 -18.9750372
7.740 0.54968 6310.7592243 -6322.7766485 -12.0174241
7.920 0.45029 6224.3090946 -6232.0019072 -7.6928126
8.100 0.34344 6136.5358183 -6140.9776177 -4.4417994
8.280 0.24699 6047.7454835 -6050.0241912 -2.2787076
8.460 0.17063 5958.2236202 -5959.0270546 -0.8034344
8.640 0.11480 5868.1924888 -5868.0644780 0.1280108
8.820 0.07558 5777.8196269 -5777.0741383 0.7454887
9.000 0.04886 5687.2206206 -5686.1076695 1.1129511
9.180 0.03129 5596.4751535 -5595.1199556 1.3551978
9.360 0.02005 5505.6365578 -5504.1516916 1.4848662
9.540 0.01286 5414.7367350 -5413.1652691 1.5714659
9.720 0.00823 5323.8000030 -5322.1960381 1.6039649
9.900 0.00527 5232.8365191 -5231.2103645 1.6261546
10.080 0.00340 5141.8597914 -5140.2405111 1.6192803
10.260 0.00221 5050.8698944 -5049.2553426 1.6145518
10.440 0.00143 4959.8767805 -4958.2850157 1.5917648
10.620 0.00092 4868.8756041 -4867.3002873 1.5753168
10.800 0.00060 4777.8757979 -4776.3295314 1.5462665
10.980 0.00040 4686.8697475 -4685.3452396 1.5245078
11.160 0.00026 4595.8672247 -4594.3740357 1.4931890
11.340 0.00017 4504.8589747 -4503.3902201 1.4687546
11.520 0.00011 4413.8553255 -4412.4185140 1.4368116
11.700 0.00008 4322.8460922 -4321.4352388 1.4108534
11.880 0.00005 4231.8419345 -4230.4629568 1.3789777
12.060 0.00004 4140.8322962 -4139.4802998 1.3519964
12.240 0.00002 4049.8278248 -4048.5073587 1.3204661
12.420 0.00002 3958.8181128 -3957.5253949 1.2927179
12.600 0.00001 3867.8133509 -3866.5516950 1.2616560
12.780 0.00001 3776.8037779 -3775.5705114 1.2332666
12.960 0.00001 3685.7986693 -3684.5959876 1.2026817
13.140 0.00000 3594.7893975 -3593.6156653 1.1737321
13.320 0.00000 3503.7838587 -3502.6402457 1.1436130
13.500 0.00000 3412.7750183 -3411.6608505 1.1141678
13.680 0.00000 3321.7689581 -3320.6844764 1.0844817
13.860 0.00000 3230.7606581 -3229.7060589 1.0545992
14.040 0.00000 3139.7539925 -3138.7286885 1.0253040
14.220 0.00000 3048.7463211 -3047.7512809 0.9950402
14.400 0.00000 2957.7389790 -2956.7728923 0.9660867
14.580 0.00000 2866.7320029 -2865.7965057 0.9354973
14.760 0.00000 2775.7239326 -2774.8170990 0.9068336
14.940 0.00000 2684.7176957 -2683.8417215 0.8759742
15.120 0.00000 2593.7088672 -2592.8613208 0.8475464
15.300 0.00000 2502.7033888 -2501.8869161 0.8164727
15.480 0.00000 2411.6937969 -2410.9055700 0.7882269
15.660 0.00000 2320.6890704 -2319.9320770 0.7569933
15.840 0.00000 2229.6787351 -2228.9498590 0.7288760
16.020 0.00000 2138.6747279 -2137.9771923 0.6975357
16.200 0.00000 2047.6636948 -2046.9941996 0.6694952
16.380 0.00000 1956.6603493 -1956.0222504 0.6380990
16.560 0.00000 1865.6486887 -1865.0386026 0.6100861
16.740 0.00000 1774.6459230 -1774.0672410 0.5786820
16.920 0.00000 1683.6337281 -1683.0830776 0.5506505
17.100 0.00000 1592.6314387 -1592.1121554 0.5192832
17.280 0.00000 1501.6188228 -1501.1276326 0.4911902
17.460 0.00000 1410.6168874 -1410.1569867 0.4599008
17.640 0.00000 1319.6039810 -1319.1722735 0.4317075
17.820 0.00000 1228.6022626 -1228.2017298 0.4005328
18.000 0.00000 1137.5892085 -1137.2170041 0.3722044
18.180 0.00000 1046.5875592 -1046.2463823 0.3411769
18.360 0.00000 955.5745089 -955.2618256 0.3126833
18.540 0.00000 864.5727752 -864.2909441 0.2818311
18.720 0.00000 773.5598834 -773.3067369 0.2531465
18.900 0.00000 682.5579107 -682.3354178 0.2224930
19.080 0.00000 591.5453306 -591.3517342 0.1935965
19.260 0.00000 500.5429686 -500.3798083 0.1631603
19.440 0.00000 409.5308466 -409.3968110 0.1340355
19.620 0.00000 325.9923422 -325.7260440 0.2662982
19.800 0.00000 258.7957662 -258.1305089 0.6652573
19.980 0.00000 210.0904159 -208.8495619 1.2408540
20.160 0.00000 181.9937284 -180.0883060 1.9054225
convergence has been achieved in 23 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000007 -0.00019356
atom 2 type 1 force = -0.00000003 -0.00000021 0.00712721
atom 3 type 1 force = 0.00000008 0.00000021 -0.00563207
atom 4 type 1 force = -0.00000004 0.00000001 0.00003094
atom 5 type 1 force = -0.00000004 -0.00000022 0.00546070
atom 6 type 1 force = 0.00000007 0.00000019 -0.00693130
atom 7 type 1 force = -0.00000003 -0.00000005 0.00013808
Total force = 0.012666 Total SCF correction = 0.000805
Writing output data file Al111.save
init_run : 1.12s CPU 1.35s WALL ( 1 calls)
electrons : 34.35s CPU 40.32s WALL ( 1 calls)
forces : 1.09s CPU 1.09s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.62s CPU 0.79s WALL ( 1 calls)
potinit : 0.10s CPU 0.11s WALL ( 1 calls)
Called by electrons:
c_bands : 28.85s CPU 33.87s WALL ( 23 calls)
sum_band : 3.90s CPU 4.62s WALL ( 23 calls)
v_of_rho : 1.17s CPU 1.21s WALL ( 24 calls)
newd : 0.12s CPU 0.13s WALL ( 24 calls)
mix_rho : 0.07s CPU 0.07s WALL ( 23 calls)
Called by c_bands:
init_us_2 : 0.43s CPU 0.43s WALL ( 1632 calls)
cegterg : 28.26s CPU 32.72s WALL ( 782 calls)
Called by *egterg:
h_psi : 19.23s CPU 23.27s WALL ( 4683 calls)
s_psi : 0.74s CPU 0.76s WALL ( 4683 calls)
g_psi : 0.51s CPU 0.49s WALL ( 3867 calls)
cdiaghg : 3.61s CPU 3.68s WALL ( 4649 calls)
Called by h_psi:
add_vuspsi : 0.79s CPU 0.77s WALL ( 4683 calls)
General routines
calbec : 1.26s CPU 1.25s WALL ( 5499 calls)
fft : 0.13s CPU 0.15s WALL ( 324 calls)
fftw : 17.92s CPU 22.70s WALL ( 82724 calls)
davcio : 0.02s CPU 0.69s WALL ( 2414 calls)
Parallel routines
fft_scatter : 4.21s CPU 6.71s WALL ( 83048 calls)
PWSCF : 36.66s CPU 43.34s WALL
This run was terminated on: 15:41:49 28Jan2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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examples/ESM_example/reference/Al111.bc3.out Normal file
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Program PWSCF v.> 4.2 starts on 28Jan2011 at 15:41:51
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 4 processors
R & G space division: proc/pool = 4
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
Waiting for input...
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Planes per process (thick) : nr3 = 225 npp = 57 ncplane = 256
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 57 41 5901 57 41 5901 15 1373
2 56 40 5892 56 40 5892 16 1368
3 56 41 5927 56 41 5927 15 1361
4 56 41 5927 56 41 5927 15 1371
tot 225 163 23647 225 163 23647 61 5473
bravais-lattice index = 0
lattice parameter (a_0) = 7.6534 a.u.
unit-cell volume = 1941.1667 (a.u.)^3
number of atoms/cell = 7
number of atomic types = 1
number of electrons = 21.00
number of Kohn-Sham states= 15
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
EXX-fraction = 0.00
Effective Screening Medium Method
=================================
field strength (Ry/a.u.) = 0.00
ESM offset from cell edge (a.u.) = 0.00
grid points for fit at edges = 4
Boundary Conditions: Vacuum-Slab-Metal
celldm(1)= 7.653394 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.707107 0.000000 0.000000 )
a(2) = ( 0.353553 0.612372 0.000000 )
a(3) = ( 0.000000 0.000000 10.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.414214 -0.816497 0.000000 )
b(2) = ( 0.000000 1.632993 0.000000 )
b(3) = ( 0.000000 0.000000 0.100000 )
PseudoPot. # 1 for Al read from file Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 Al tau( 1) = ( 0.0000000 0.0000000 -1.7320512 )
2 Al tau( 2) = ( 0.0000000 0.4082492 -1.1547008 )
3 Al tau( 3) = ( 0.3535529 0.2041234 -0.5773504 )
4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.4082492 0.5773504 )
6 Al tau( 6) = ( 0.3535529 0.2041234 1.1547008 )
7 Al tau( 7) = ( 0.0000000 0.0000000 1.7320512 )
number of k points= 34 Methfessel-Paxton smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.2041241 0.0000000), wk = 0.0625000
k( 3) = ( 0.0000000 0.4082483 0.0000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.6123724 0.0000000), wk = 0.0625000
k( 5) = ( 0.0000000 -0.8164966 0.0000000), wk = 0.0312500
k( 6) = ( 0.1767767 -0.1020621 0.0000000), wk = 0.0625000
k( 7) = ( 0.1767767 0.1020621 0.0000000), wk = 0.0625000
k( 8) = ( 0.1767767 0.3061862 0.0000000), wk = 0.0625000
k( 9) = ( 0.1767767 0.5103104 0.0000000), wk = 0.0625000
k( 10) = ( 0.1767767 -0.9185587 0.0000000), wk = 0.0625000
k( 11) = ( 0.1767767 -0.7144345 0.0000000), wk = 0.0625000
k( 12) = ( 0.1767767 -0.5103104 0.0000000), wk = 0.0625000
k( 13) = ( 0.1767767 -0.3061862 0.0000000), wk = 0.0625000
k( 14) = ( 0.3535534 -0.2041241 0.0000000), wk = 0.0625000
k( 15) = ( 0.3535534 0.0000000 0.0000000), wk = 0.0625000
k( 16) = ( 0.3535534 0.2041241 0.0000000), wk = 0.0625000
k( 17) = ( 0.3535534 0.4082483 0.0000000), wk = 0.0625000
k( 18) = ( 0.3535534 -1.0206207 0.0000000), wk = 0.0625000
k( 19) = ( 0.3535534 -0.8164966 0.0000000), wk = 0.0625000
k( 20) = ( 0.3535534 -0.6123724 0.0000000), wk = 0.0625000
k( 21) = ( 0.3535534 -0.4082483 0.0000000), wk = 0.0625000
k( 22) = ( 0.5303301 -0.3061862 0.0000000), wk = 0.0625000
k( 23) = ( 0.5303301 -0.1020621 0.0000000), wk = 0.0625000
k( 24) = ( 0.5303301 0.1020621 0.0000000), wk = 0.0625000
k( 25) = ( 0.5303301 0.3061862 0.0000000), wk = 0.0625000
k( 26) = ( 0.5303301 -1.1226828 0.0000000), wk = 0.0625000
k( 27) = ( 0.5303301 -0.9185587 0.0000000), wk = 0.0625000
k( 28) = ( 0.5303301 -0.7144345 0.0000000), wk = 0.0625000
k( 29) = ( 0.5303301 -0.5103104 0.0000000), wk = 0.0625000
k( 30) = ( -0.7071068 0.4082483 0.0000000), wk = 0.0312500
k( 31) = ( -0.7071068 0.6123724 0.0000000), wk = 0.0625000
k( 32) = ( -0.7071068 0.8164966 0.0000000), wk = 0.0625000
k( 33) = ( -0.7071068 1.0206207 0.0000000), wk = 0.0625000
k( 34) = ( -0.7071068 -0.4082483 0.0000000), wk = 0.0312500
G cutoff = 118.6966 ( 23647 G-vectors) FFT grid: ( 16, 16,225)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.19 Mb ( 821, 15)
NL pseudopotentials 0.35 Mb ( 821, 28)
Each V/rho on FFT grid 0.22 Mb ( 14592)
Each G-vector array 0.05 Mb ( 5901)
G-vector shells 0.02 Mb ( 2424)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.75 Mb ( 821, 60)
Each subspace H/S matrix 0.05 Mb ( 60, 60)
Each <psi_i|beta_j> matrix 0.01 Mb ( 28, 15)
Arrays for rho mixing 1.78 Mb ( 14592, 8)
Check: negative/imaginary core charge= -0.000010 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000290
starting charge 20.98274, renormalised to 21.00000
negative rho (up, down): 0.290E-03 0.000E+00
Starting wfc are 28 atomic wfcs
total cpu time spent up to now is 1.36 secs
per-process dynamical memory: 30.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.4
negative rho (up, down): 0.221E-03 0.000E+00
total cpu time spent up to now is 3.28 secs
total energy = -86.93656807 Ry
Harris-Foulkes estimate = -87.13306908 Ry
estimated scf accuracy < 0.57919932 Ry
iteration # 2 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.76E-03, avg # of iterations = 6.2
negative rho (up, down): 0.211E-03 0.000E+00
total cpu time spent up to now is 5.12 secs
total energy = -86.77714446 Ry
Harris-Foulkes estimate = -87.58605899 Ry
estimated scf accuracy < 12.63687462 Ry
iteration # 3 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.76E-03, avg # of iterations = 2.9
negative rho (up, down): 0.154E-03 0.000E+00
total cpu time spent up to now is 6.35 secs
total energy = -87.12457450 Ry
Harris-Foulkes estimate = -87.14132993 Ry
estimated scf accuracy < 0.14877137 Ry
iteration # 4 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.08E-04, avg # of iterations = 5.5
negative rho (up, down): 0.978E-04 0.000E+00
total cpu time spent up to now is 8.01 secs
total energy = -87.14438728 Ry
Harris-Foulkes estimate = -87.17259559 Ry
estimated scf accuracy < 0.15363527 Ry
iteration # 5 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.08E-04, avg # of iterations = 1.5
negative rho (up, down): 0.263E-04 0.000E+00
total cpu time spent up to now is 9.17 secs
total energy = -87.15703783 Ry
Harris-Foulkes estimate = -87.17580061 Ry
estimated scf accuracy < 0.24778110 Ry
iteration # 6 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.08E-04, avg # of iterations = 1.0
negative rho (up, down): 0.246E-07 0.000E+00
total cpu time spent up to now is 10.30 secs
total energy = -87.16554860 Ry
Harris-Foulkes estimate = -87.16669265 Ry
estimated scf accuracy < 0.00400763 Ry
iteration # 7 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.91E-05, avg # of iterations = 18.0
total cpu time spent up to now is 14.98 secs
total energy = -87.17693854 Ry
Harris-Foulkes estimate = -87.17651942 Ry
estimated scf accuracy < 0.04033058 Ry
iteration # 8 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
ethr = 1.91E-05, avg # of iterations = 5.8
total cpu time spent up to now is 16.73 secs
total energy = -87.17730897 Ry
Harris-Foulkes estimate = -87.17715805 Ry
estimated scf accuracy < 0.05890166 Ry
iteration # 9 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
ethr = 1.91E-05, avg # of iterations = 4.8
negative rho (up, down): 0.166E-06 0.000E+00
total cpu time spent up to now is 18.32 secs
total energy = -87.17359465 Ry
Harris-Foulkes estimate = -87.17751709 Ry
estimated scf accuracy < 0.05146212 Ry
iteration # 10 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.91E-05, avg # of iterations = 3.8
total cpu time spent up to now is 19.73 secs
total energy = -87.17435603 Ry
Harris-Foulkes estimate = -87.17492556 Ry
estimated scf accuracy < 0.00238342 Ry
iteration # 11 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.13E-05, avg # of iterations = 6.6
total cpu time spent up to now is 21.50 secs
total energy = -87.17491123 Ry
Harris-Foulkes estimate = -87.17513946 Ry
estimated scf accuracy < 0.00193453 Ry
iteration # 12 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 9.21E-06, avg # of iterations = 1.0
total cpu time spent up to now is 22.63 secs
total energy = -87.17490438 Ry
Harris-Foulkes estimate = -87.17500142 Ry
estimated scf accuracy < 0.00067593 Ry
iteration # 13 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 3.22E-06, avg # of iterations = 10.2
total cpu time spent up to now is 24.41 secs
total energy = -87.17498227 Ry
Harris-Foulkes estimate = -87.17499902 Ry
estimated scf accuracy < 0.00006101 Ry
iteration # 14 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 2.91E-07, avg # of iterations = 10.9
total cpu time spent up to now is 27.28 secs
total energy = -87.17506770 Ry
Harris-Foulkes estimate = -87.17508634 Ry
estimated scf accuracy < 0.00004309 Ry
iteration # 15 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.05E-07, avg # of iterations = 5.5
total cpu time spent up to now is 29.36 secs
total energy = -87.17504227 Ry
Harris-Foulkes estimate = -87.17512118 Ry
estimated scf accuracy < 0.00032019 Ry
iteration # 16 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.05E-07, avg # of iterations = 4.7
total cpu time spent up to now is 31.19 secs
total energy = -87.17507785 Ry
Harris-Foulkes estimate = -87.17508237 Ry
estimated scf accuracy < 0.00005025 Ry
iteration # 17 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 32.32 secs
total energy = -87.17507491 Ry
Harris-Foulkes estimate = -87.17508080 Ry
estimated scf accuracy < 0.00004075 Ry
iteration # 18 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.94E-07, avg # of iterations = 1.0
total cpu time spent up to now is 33.78 secs
total energy = -87.17507509 Ry
Harris-Foulkes estimate = -87.17507693 Ry
estimated scf accuracy < 0.00000540 Ry
iteration # 19 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.57E-08, avg # of iterations = 5.6
total cpu time spent up to now is 35.72 secs
total energy = -87.17507880 Ry
Harris-Foulkes estimate = -87.17507967 Ry
estimated scf accuracy < 0.00001328 Ry
iteration # 20 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.57E-08, avg # of iterations = 1.0
total cpu time spent up to now is 36.86 secs
total energy = -87.17507760 Ry
Harris-Foulkes estimate = -87.17507894 Ry
estimated scf accuracy < 0.00001005 Ry
iteration # 21 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.57E-08, avg # of iterations = 1.0
total cpu time spent up to now is 37.99 secs
total energy = -87.17507616 Ry
Harris-Foulkes estimate = -87.17507780 Ry
estimated scf accuracy < 0.00000825 Ry
iteration # 22 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.57E-08, avg # of iterations = 1.0
total cpu time spent up to now is 39.12 secs
total energy = -87.17507582 Ry
Harris-Foulkes estimate = -87.17507652 Ry
estimated scf accuracy < 0.00000175 Ry
iteration # 23 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.31E-09, avg # of iterations = 3.9
total cpu time spent up to now is 40.73 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2893 PWs) bands (ev):
-15.0015 -14.6378 -14.0398 -13.1990 -12.1158 -10.8500 -9.3500 -7.8426
-6.0231 -4.1701 -2.3894 -1.1557 -0.9855 -0.5833 -0.5500
k = 0.0000 0.2041 0.0000 ( 2891 PWs) bands (ev):
-14.6246 -14.2616 -13.6647 -12.8256 -11.7448 -10.4814 -8.9815 -7.4884
-5.6698 -3.8240 -2.0497 -0.7948 -0.6052 -0.2161 -0.1755
k = 0.0000 0.4082 0.0000 ( 2909 PWs) bands (ev):
-13.4988 -13.1382 -12.5453 -11.7117 -10.6376 -9.3826 -7.8893 -6.4336
-4.6412 -2.9168 -1.9358 -1.4788 -1.0606 -0.7324 -0.2152
k = 0.0000 0.6124 0.0000 ( 2936 PWs) bands (ev):
-11.6406 -11.2843 -10.6988 -9.8764 -8.8196 -7.5957 -6.2382 -5.8695
-5.4804 -4.8781 -4.4851 -4.0291 -3.0324 -2.7339 -1.8384
k = 0.0000-0.8165 0.0000 ( 2982 PWs) bands (ev):
-9.0872 -9.0775 -8.7635 -8.7066 -8.1916 -8.1454 -7.4193 -7.3704
-6.5174 -5.9702 -4.9929 -4.8863 -3.5665 -3.4262 -2.2564
k = 0.1768-0.1021 0.0000 ( 2891 PWs) bands (ev):
-14.6246 -14.2616 -13.6647 -12.8256 -11.7448 -10.4814 -8.9815 -7.4884
-5.6698 -3.8240 -2.0497 -0.7948 -0.6052 -0.2161 -0.1755
k = 0.1768 0.1021 0.0000 ( 2891 PWs) bands (ev):
-14.6246 -14.2616 -13.6647 -12.8256 -11.7448 -10.4814 -8.9815 -7.4884
-5.6698 -3.8240 -2.0497 -0.7948 -0.6052 -0.2161 -0.1755
k = 0.1768 0.3062 0.0000 ( 2894 PWs) bands (ev):
-13.8731 -13.5117 -12.9175 -12.0820 -11.0055 -9.7472 -8.2505 -6.7831
-4.9728 -3.1544 -1.4372 -0.1966 0.1403 0.4008 0.4525
k = 0.1768 0.5103 0.0000 ( 2934 PWs) bands (ev):
-12.3814 -12.0232 -11.4345 -10.6071 -9.5416 -8.2985 -6.8251 -5.4054
-3.9789 -3.5778 -3.1248 -2.6792 -2.0163 -1.6982 -1.0226
k = 0.1768-0.9186 0.0000 ( 2943 PWs) bands (ev):
-10.1713 -9.8197 -9.2422 -8.4348 -7.4378 -7.2624 -6.9485 -6.5275
-6.1116 -5.4144 -4.5268 -4.3814 -3.3027 -3.1744 -1.9776
k = 0.1768-0.7144 0.0000 ( 2943 PWs) bands (ev):
-10.1713 -9.8197 -9.2422 -8.4348 -7.4378 -7.2624 -6.9485 -6.5275
-6.1116 -5.4144 -4.5268 -4.3814 -3.3027 -3.1744 -1.9776
k = 0.1768-0.5103 0.0000 ( 2934 PWs) bands (ev):
-12.3814 -12.0232 -11.4345 -10.6071 -9.5416 -8.2985 -6.8251 -5.4054
-3.9789 -3.5778 -3.1248 -2.6792 -2.0163 -1.6982 -1.0226
k = 0.1768-0.3062 0.0000 ( 2894 PWs) bands (ev):
-13.8731 -13.5117 -12.9175 -12.0820 -11.0055 -9.7472 -8.2505 -6.7831
-4.9728 -3.1544 -1.4372 -0.1966 0.1403 0.4008 0.4525
k = 0.3536-0.2041 0.0000 ( 2909 PWs) bands (ev):
-13.4988 -13.1382 -12.5453 -11.7117 -10.6376 -9.3826 -7.8893 -6.4336
-4.6412 -2.9168 -1.9359 -1.4788 -1.0606 -0.7324 -0.2152
k = 0.3536 0.0000 0.0000 ( 2894 PWs) bands (ev):
-13.8731 -13.5117 -12.9175 -12.0820 -11.0055 -9.7472 -8.2505 -6.7831
-4.9728 -3.1544 -1.4372 -0.1966 0.1403 0.4008 0.4525
k = 0.3536 0.2041 0.0000 ( 2909 PWs) bands (ev):
-13.4988 -13.1382 -12.5453 -11.7117 -10.6376 -9.3826 -7.8893 -6.4336
-4.6412 -2.9168 -1.9359 -1.4788 -1.0606 -0.7324 -0.2152
k = 0.3536 0.4082 0.0000 ( 2934 PWs) bands (ev):
-12.3814 -12.0232 -11.4345 -10.6071 -9.5416 -8.2985 -6.8251 -5.4054
-3.9789 -3.5778 -3.1248 -2.6792 -2.0163 -1.6982 -1.0226
k = 0.3536-1.0206 0.0000 ( 2964 PWs) bands (ev):
-10.5366 -10.1836 -9.6034 -8.7896 -7.7467 -6.5507 -5.2765 -4.8350
-4.8253 -4.5906 -4.3475 -3.9215 -3.6439 -3.3511 -2.9451
k = 0.3536-0.8165 0.0000 ( 2968 PWs) bands (ev):
-8.0062 -7.9955 -7.6916 -7.6245 -7.1293 -7.0666 -6.3599 -6.3232
-5.4992 -5.2088 -4.9152 -4.8557 -4.4349 -4.1930 -3.6469
k = 0.3536-0.6124 0.0000 ( 2964 PWs) bands (ev):
-10.5366 -10.1836 -9.6034 -8.7896 -7.7467 -6.5507 -5.2765 -4.8350
-4.8253 -4.5906 -4.3475 -3.9215 -3.6439 -3.3511 -2.9451
k = 0.3536-0.4082 0.0000 ( 2934 PWs) bands (ev):
-12.3814 -12.0232 -11.4345 -10.6071 -9.5416 -8.2985 -6.8251 -5.4054
-3.9789 -3.5778 -3.1248 -2.6792 -2.0163 -1.6982 -1.0226
k = 0.5303-0.3062 0.0000 ( 2936 PWs) bands (ev):
-11.6406 -11.2843 -10.6988 -9.8764 -8.8196 -7.5957 -6.2382 -5.8695
-5.4804 -4.8781 -4.4851 -4.0291 -3.0324 -2.7339 -1.8384
k = 0.5303-0.1021 0.0000 ( 2934 PWs) bands (ev):
-12.3814 -12.0232 -11.4345 -10.6071 -9.5416 -8.2985 -6.8251 -5.4054
-3.9789 -3.5778 -3.1248 -2.6792 -2.0163 -1.6982 -1.0226
k = 0.5303 0.1021 0.0000 ( 2934 PWs) bands (ev):
-12.3814 -12.0232 -11.4345 -10.6071 -9.5416 -8.2985 -6.8251 -5.4054
-3.9789 -3.5778 -3.1248 -2.6792 -2.0163 -1.6982 -1.0226
k = 0.5303 0.3062 0.0000 ( 2936 PWs) bands (ev):
-11.6406 -11.2843 -10.6988 -9.8764 -8.8196 -7.5957 -6.2382 -5.8695
-5.4804 -4.8781 -4.4851 -4.0291 -3.0324 -2.7339 -1.8384
k = 0.5303-1.1227 0.0000 ( 2943 PWs) bands (ev):
-10.1713 -9.8197 -9.2422 -8.4348 -7.4378 -7.2624 -6.9485 -6.5275
-6.1116 -5.4144 -4.5268 -4.3814 -3.3027 -3.1744 -1.9776
k = 0.5303-0.9186 0.0000 ( 2968 PWs) bands (ev):
-8.0062 -7.9955 -7.6916 -7.6245 -7.1293 -7.0666 -6.3599 -6.3232
-5.4992 -5.2088 -4.9152 -4.8557 -4.4349 -4.1930 -3.6469
k = 0.5303-0.7144 0.0000 ( 2968 PWs) bands (ev):
-8.0062 -7.9955 -7.6916 -7.6245 -7.1293 -7.0666 -6.3599 -6.3232
-5.4992 -5.2088 -4.9152 -4.8557 -4.4349 -4.1930 -3.6469
k = 0.5303-0.5103 0.0000 ( 2943 PWs) bands (ev):
-10.1713 -9.8197 -9.2422 -8.4348 -7.4378 -7.2624 -6.9485 -6.5275
-6.1116 -5.4144 -4.5268 -4.3814 -3.3027 -3.1744 -1.9776
k =-0.7071 0.4082 0.0000 ( 2982 PWs) bands (ev):
-9.0872 -9.0775 -8.7635 -8.7066 -8.1916 -8.1454 -7.4193 -7.3704
-6.5174 -5.9702 -4.9929 -4.8863 -3.5665 -3.4262 -2.2564
k =-0.7071 0.6124 0.0000 ( 2943 PWs) bands (ev):
-10.1713 -9.8197 -9.2422 -8.4348 -7.4378 -7.2624 -6.9485 -6.5275
-6.1116 -5.4144 -4.5268 -4.3814 -3.3027 -3.1744 -1.9776
k =-0.7071 0.8165 0.0000 ( 2964 PWs) bands (ev):
-10.5366 -10.1836 -9.6034 -8.7896 -7.7467 -6.5507 -5.2765 -4.8350
-4.8253 -4.5906 -4.3475 -3.9215 -3.6439 -3.3511 -2.9451
k =-0.7071 1.0206 0.0000 ( 2943 PWs) bands (ev):
-10.1713 -9.8197 -9.2422 -8.4348 -7.4378 -7.2624 -6.9485 -6.5275
-6.1116 -5.4144 -4.5268 -4.3814 -3.3027 -3.1744 -1.9776
k =-0.7071-0.4082 0.0000 ( 2982 PWs) bands (ev):
-9.0872 -9.0775 -8.7635 -8.7066 -8.1916 -8.1454 -7.4193 -7.3704
-6.5174 -5.9702 -4.9929 -4.8863 -3.5665 -3.4262 -2.2564
the Fermi energy is -4.0296 ev
! total energy = -87.17507567 Ry
Harris-Foulkes estimate = -87.17507656 Ry
estimated scf accuracy < 0.00000029 Ry
The total energy is the sum of the following terms:
one-electron contribution = -14453.80619639 Ry
hartree contribution = 7228.08860295 Ry
xc contribution = -69.97845614 Ry
ewald contribution = 7208.51839567 Ry
smearing contrib. (-TS) = 0.00257823 Ry
ESM Charge and Potential
========================
z (A) rho (e) Avg v_hartree Avg v_local Avg v_hart+v_loc
(eV/A) (eV/A) (eV/A)
==========================================================================
-20.160 0.00000 14126.9250980 -14126.9338454 -0.0087474
-19.980 0.00000 17334.3416232 -17334.3525343 -0.0109110
-19.800 0.00000 19609.4242667 -19609.4364196 -0.0121529
-19.620 0.00000 20473.5624342 -20473.5754606 -0.0130264
-19.440 0.00000 20473.9543815 -20473.9669875 -0.0126060
-19.260 0.00000 20473.4817984 -20473.4949347 -0.0131363
-19.080 0.00000 20474.0316420 -20474.0441570 -0.0125151
-18.900 0.00000 20473.4084159 -20473.4216602 -0.0132442
-18.720 0.00000 20474.1005966 -20474.1130303 -0.0124337
-18.540 0.00000 20473.3443092 -20473.3576575 -0.0133483
-18.360 0.00000 20474.1593694 -20474.1717333 -0.0123640
-18.180 0.00000 20473.2911927 -20473.3046392 -0.0134465
-18.000 0.00000 20474.2064213 -20474.2187291 -0.0123078
-17.820 0.00000 20473.2504174 -20473.2639542 -0.0135369
-17.640 0.00000 20474.2405995 -20474.2528669 -0.0122674
-17.460 0.00000 20473.2229284 -20473.2365459 -0.0136176
-17.280 0.00000 20474.2611733 -20474.2734182 -0.0122450
-17.100 0.00000 20473.2092370 -20473.2229233 -0.0136863
-16.920 0.00000 20474.2678543 -20474.2800966 -0.0122424
-16.740 0.00000 20473.2094073 -20473.2231486 -0.0137414
-16.560 0.00000 20474.2608016 -20474.2730634 -0.0122618
-16.380 0.00000 20473.2230592 -20473.2368399 -0.0137808
-16.200 0.00000 20474.2406111 -20474.2529165 -0.0123053
-16.020 0.00000 20473.2493868 -20473.2631897 -0.0138029
-15.840 0.00000 20474.2082900 -20474.2206647 -0.0123747
-15.660 0.00000 20473.2871914 -20473.3009976 -0.0138062
-15.480 0.00000 20474.1652162 -20474.1776880 -0.0124718
-15.300 0.00000 20473.3349280 -20473.3487177 -0.0137897
-15.120 0.00000 20474.1130860 -20474.1256841 -0.0125981
-14.940 0.00000 20473.3907635 -20473.4045160 -0.0137524
-14.760 0.00000 20474.0538510 -20474.0666060 -0.0127550
-14.580 0.00000 20473.4526445 -20473.4663388 -0.0136944
-14.400 0.00000 20473.9896456 -20474.0025894 -0.0129438
-14.220 0.00000 20473.5183710 -20473.5319873 -0.0136163
-14.040 0.00000 20473.9227101 -20473.9358765 -0.0131665
-13.860 0.00000 20473.5856755 -20473.5991963 -0.0135208
-13.680 0.00000 20473.8553096 -20473.8687355 -0.0134258
-13.500 0.00000 20473.6523023 -20473.6657147 -0.0134123
-13.320 0.00000 20473.7896537 -20473.8033806 -0.0137269
-13.140 0.00000 20473.7160825 -20473.7293838 -0.0133013
-12.960 0.00000 20473.7278139 -20473.7418962 -0.0140824
-12.780 0.00001 20473.7750040 -20473.7882117 -0.0132077
-12.600 0.00001 20473.6716479 -20473.6861653 -0.0145174
-12.420 0.00001 20473.8272652 -20473.8404400 -0.0131748
-12.240 0.00002 20473.6227148 -20473.6378035 -0.0150888
-12.060 0.00003 20473.8713066 -20473.8845807 -0.0132742
-11.880 0.00005 20473.5821889 -20473.5980963 -0.0159074
-11.700 0.00007 20473.9057919 -20473.9195137 -0.0137219
-11.520 0.00010 20473.5507107 -20473.5680187 -0.0173081
-11.340 0.00015 20473.9294938 -20473.9444856 -0.0149917
-11.160 0.00024 20473.5281558 -20473.5481441 -0.0199883
-10.980 0.00036 20473.9409568 -20473.9591209 -0.0181641
-10.800 0.00055 20473.5130172 -20473.5386558 -0.0256386
-10.620 0.00085 20473.9376039 -20473.9634323 -0.0258284
-10.440 0.00134 20473.5010922 -20473.5393519 -0.0382597
-10.260 0.00209 20473.9135657 -20473.9578048 -0.0442392
-10.080 0.00324 20473.4819126 -20473.5496666 -0.0677541
-9.900 0.00505 20473.8541642 -20473.9429612 -0.0887970
-9.720 0.00795 20473.4305747 -20473.5686909 -0.1381161
-9.540 0.01249 20473.7228495 -20473.9199013 -0.1970518
-9.360 0.01957 20473.2864422 -20473.5952936 -0.3088514
-9.180 0.03067 20473.4274579 -20473.8898791 -0.4624212
-9.000 0.04808 20472.9015858 -20473.6282041 -0.7266183
-8.820 0.07463 20472.7403406 -20473.8541755 -1.1138349
-8.640 0.11369 20471.9181095 -20473.6662802 -1.7481707
-8.460 0.16941 20471.1204432 -20473.8137414 -2.6932982
-8.280 0.24572 20469.5312457 -20473.7098352 -4.1785895
-8.100 0.34221 20467.4212578 -20473.7692795 -6.3480217
-7.920 0.44924 20464.1704084 -20473.7721668 -9.6017585
-7.740 0.54890 20459.6473696 -20473.5734049 -13.9260353
-7.560 0.62431 20453.5403213 -20474.4213347 -20.8810134
-7.380 0.66875 20445.4963772 -20476.7509529 -31.2545757
-7.200 0.68621 20435.6658379 -20475.5925955 -39.9267576
-7.020 0.68670 20423.5683219 -20466.7127206 -43.1443986
-6.840 0.68203 20409.7623762 -20450.0878118 -40.3254355
-6.660 0.68019 20393.5691350 -20425.5277820 -31.9586470
-6.480 0.68021 20375.8022820 -20397.3923224 -21.5900403
-6.300 0.67607 20355.5493704 -20370.2001348 -14.6507644
-6.120 0.66730 20333.8304537 -20344.6771241 -10.8466704
-5.940 0.66184 20309.5812123 -20318.3560158 -8.7748035
-5.760 0.66719 20283.9702878 -20292.6673751 -8.6970873
-5.580 0.68141 20255.7759683 -20266.3771631 -10.6011948
-5.400 0.69390 20226.2024873 -20240.5129326 -14.3104453
-5.220 0.69488 20193.9503083 -20215.0123353 -21.0620270
-5.040 0.68437 20160.2884117 -20191.7438347 -31.4554229
-4.860 0.67131 20123.9820421 -20164.0919581 -40.1099160
-4.680 0.66478 20086.3075017 -20129.5937637 -43.2862620
-4.500 0.66845 20046.0807611 -20086.4183739 -40.3376128
-4.320 0.67968 20004.4424732 -20036.2839630 -31.8414898
-4.140 0.69017 19960.2754467 -19981.6487967 -21.3733500
-3.960 0.69116 19914.5603668 -19928.9744706 -14.4141038
-3.780 0.68208 19866.3732647 -19876.9636204 -10.5903557
-3.600 0.67200 19816.5615152 -19825.1213661 -8.5598509
-3.420 0.67064 19764.4365093 -19772.9733304 -8.5368211
-3.240 0.67869 19710.6030704 -19721.1235963 -10.5205259
-3.060 0.68745 19654.5598026 -19668.8475668 -14.2877642
-2.880 0.68803 19596.6372349 -19617.7508608 -21.1136259
-2.700 0.68049 19536.6088401 -19568.1339187 -31.5250786
-2.520 0.67251 19474.5885275 -19514.7268522 -40.1383247
-2.340 0.67058 19410.6358784 -19453.8911750 -43.2552966
-2.160 0.67585 19344.5883842 -19384.8566439 -40.2682597
-1.980 0.68501 19276.7268169 -19308.4926287 -31.7658118
-1.800 0.69093 19206.6070425 -19227.9706671 -21.3636245
-1.620 0.68661 19134.7502964 -19149.2519777 -14.5016814
-1.440 0.67312 19060.5211942 -19071.2587683 -10.7375742
-1.260 0.66077 18984.7076538 -18993.4518650 -8.7442112
-1.080 0.65989 18906.4989310 -18915.2210566 -8.7221256
-0.900 0.67100 18826.8252661 -18837.5060338 -10.6807677
-0.720 0.68454 18744.6565484 -18759.0499814 -14.3934330
-0.540 0.69052 18661.0153101 -18682.2019249 -21.1866148
-0.360 0.68775 18574.7770910 -18606.3136564 -31.5365655
-0.180 0.68247 18487.0894614 -18527.1513646 -40.0619032
0.000 0.68017 18396.8051998 -18439.9003261 -43.0951263
0.180 0.68246 18305.0985688 -18345.1605905 -40.0620217
0.360 0.68774 18210.8028176 -18242.3396029 -31.5367854
0.540 0.69050 18115.0427827 -18136.2296862 -21.1869036
0.720 0.68452 18016.7079627 -18031.1017079 -14.3937453
0.900 0.67098 17916.8715298 -17927.5525781 -10.6810483
1.080 0.65987 17814.5759249 -17823.2982373 -8.7223123
1.260 0.66075 17710.7733551 -17719.5175932 -8.7442382
1.440 0.67309 17604.6235572 -17615.3609313 -10.7373740
1.620 0.68659 17496.8362403 -17511.3374277 -14.5011874
1.800 0.69091 17386.7344405 -17408.0972144 -21.3627739
1.980 0.68500 17274.8339015 -17306.5984520 -31.7645506
2.160 0.67584 17160.7403288 -17201.0068769 -40.2665481
2.340 0.67058 17044.7649977 -17088.0181100 -43.2531124
2.520 0.67251 16926.7643389 -16966.9000008 -40.1356619
2.700 0.68050 16806.7608151 -16838.2827591 -31.5219440
2.880 0.68803 16684.8360813 -16705.9461161 -21.1100348
3.060 0.68746 16560.7353907 -16575.0191281 -14.2837373
3.240 0.67870 16434.8240572 -16445.3401452 -10.5160881
3.420 0.67065 16306.6364130 -16315.1684146 -8.5320015
3.600 0.67202 16176.8037425 -16185.3584262 -8.5546837
3.780 0.68209 16044.5981031 -16055.1829817 -10.5848786
3.960 0.69117 15910.8229688 -15925.2313241 -14.4083553
4.140 0.69018 15774.5257429 -15795.8931084 -21.3673656
4.320 0.67969 15636.7246911 -15668.5599885 -31.8352975
4.500 0.66845 15496.3569694 -15536.6881986 -40.3312293
4.680 0.66478 15354.6087725 -15397.8884639 -43.2796914
4.860 0.67130 15210.2845710 -15250.3877220 -40.1031509
5.040 0.68437 15064.6084127 -15096.0568598 -31.4484472
5.220 0.69487 14916.2794894 -14937.3343075 -21.0548181
5.400 0.69389 14766.5411209 -14780.8440976 -14.3029767
5.580 0.68140 14614.1320046 -14624.7254418 -10.5934372
5.760 0.66718 14460.3276614 -14469.0166705 -8.6890091
5.940 0.66183 14303.9641485 -14312.7305209 -8.7663724
6.120 0.66729 14146.2068644 -14157.0447198 -10.8378554
6.300 0.67607 13985.9590683 -14000.6006075 -14.6415392
6.480 0.68021 13824.1981782 -13845.7785641 -21.5803859
6.660 0.68020 13660.0052369 -13691.9537921 -31.9485553
6.840 0.68203 13494.1782982 -13534.4932105 -40.3149123
7.020 0.68671 13326.0302153 -13369.1636808 -43.1334655
7.200 0.68622 13156.1023599 -13196.0178099 -39.9154499
7.380 0.66876 12983.9832010 -13015.2261393 -31.2429383
7.560 0.62433 12809.9980526 -12830.8671472 -20.8690946
7.740 0.54891 12634.1581000 -12648.0719836 -13.9138836
7.920 0.44925 12456.6500358 -12466.2394547 -9.5894189
8.100 0.34222 12277.9548038 -12284.2903383 -6.3355346
8.280 0.24573 12098.0335479 -12102.1995370 -4.1659892
8.460 0.16941 11917.6757115 -11920.3563247 -2.6806132
8.640 0.11369 11736.4439346 -11738.1793591 -1.7354245
8.820 0.07464 11555.3162755 -11556.4173218 -1.1010463
9.000 0.04808 11373.4518084 -11374.1656102 -0.7138019
9.180 0.03068 11192.0230722 -11192.4726596 -0.4495874
9.360 0.01957 11009.8619179 -11010.1579252 -0.2960074
9.540 0.01249 10828.3372551 -10828.5214574 -0.1842023
9.720 0.00795 10646.0320936 -10646.1573577 -0.1252641
9.900 0.00505 10464.4865962 -10464.5625405 -0.0759444
10.080 0.00324 10282.1101539 -10282.1650557 -0.0549017
10.260 0.00209 10100.5634057 -10100.5947935 -0.0313877
10.440 0.00134 9918.1565877 -9918.1819971 -0.0254095
10.620 0.00085 9736.6044029 -9736.6173824 -0.0129795
10.800 0.00055 9554.1961224 -9554.2089135 -0.0127911
10.980 0.00036 9372.6244542 -9372.6297723 -0.0053181
11.160 0.00024 9190.2390307 -9190.2461745 -0.0071438
11.340 0.00015 9008.6296321 -9008.6317807 -0.0021486
11.520 0.00010 8826.2893084 -8826.2937747 -0.0044663
11.700 0.00007 8644.6227240 -8644.6236054 -0.0008814
11.880 0.00005 8462.3482517 -8462.3513198 -0.0030681
12.060 0.00003 8280.6053955 -8280.6058313 -0.0004358
12.240 0.00002 8098.4157785 -8098.4180297 -0.0022512
12.420 0.00001 7916.5790758 -7916.5794136 -0.0003379
12.600 0.00001 7734.4910537 -7734.4927348 -0.0016810
12.780 0.00001 7552.5452864 -7552.5456581 -0.0003717
12.960 0.00000 7370.5727279 -7370.5739746 -0.0012468
13.140 0.00000 7188.5057495 -7188.5062153 -0.0004658
13.320 0.00000 7006.6590934 -7006.6599851 -0.0008917
13.500 0.00000 6824.4623995 -6824.4629766 -0.0005771
13.680 0.00000 6642.7481762 -6642.7487669 -0.0005907
13.860 0.00000 6460.4173466 -6460.4180323 -0.0006857
14.040 0.00000 6278.8378254 -6278.8381568 -0.0003314
14.220 0.00000 6096.3728186 -6096.3735998 -0.0007812
14.400 0.00000 5914.9257933 -5914.9259020 -0.0001088
14.580 0.00000 5732.3310884 -5732.3319477 -0.0008592
14.760 0.00000 5551.0098187 -5551.0097386 0.0000802
14.940 0.00000 5368.2943979 -5368.2953152 -0.0009172
15.120 0.00000 5187.0877088 -5187.0874718 0.0002370
15.300 0.00000 5004.2648782 -5004.2658327 -0.0009544
15.480 0.00000 4823.1574183 -4823.1570549 0.0003634
15.660 0.00000 4640.2444737 -4640.2454446 -0.0009709
15.840 0.00000 4459.2171242 -4459.2166637 0.0004605
16.020 0.00000 4276.2348704 -4276.2358381 -0.0009676
16.200 0.00000 4095.2652940 -4095.2647641 0.0005299
16.380 0.00000 3912.2374343 -3912.2383798 -0.0009455
16.560 0.00000 3731.3007431 -3731.3001696 0.0005734
16.740 0.00000 3548.2531579 -3548.2540640 -0.0009061
16.920 0.00000 3367.3226811 -3367.3220882 0.0005929
17.100 0.00000 3184.2826219 -3184.2834730 -0.0008511
17.280 0.00000 3003.3307443 -3003.3301540 0.0005903
17.460 0.00000 2820.3259689 -2820.3267513 -0.0007823
17.640 0.00000 2639.3250138 -2639.3244460 0.0005678
17.820 0.00000 2456.3828944 -2456.3835961 -0.0007017
18.000 0.00000 2275.3060170 -2275.3054895 0.0005275
18.180 0.00000 2092.4526514 -2092.4532626 -0.0006113
18.360 0.00000 1911.2747147 -1911.2742434 0.0004713
18.540 0.00000 1728.5340723 -1728.5345853 -0.0005130
18.720 0.00000 1547.2324726 -1547.2320710 0.0004016
18.900 0.00000 1364.6256048 -1364.6260138 -0.0004090
19.080 0.00000 1183.1810176 -1183.1806974 0.0003202
19.260 0.00000 1000.7253615 -1000.7256626 -0.0003011
19.440 0.00000 819.1223822 -819.1221529 0.0002294
19.620 0.00000 1524.0264941 -1524.0272368 -0.0007427
19.800 0.00000 3685.3597217 -3685.3615964 -0.0018747
19.980 0.00000 6824.5368674 -6824.5410098 -0.0041424
20.160 0.00000 10464.3534270 -10464.3598179 -0.0063909
convergence has been achieved in 23 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000005 -0.00004343
atom 2 type 1 force = -0.00000003 -0.00000019 0.00701034
atom 3 type 1 force = 0.00000007 0.00000020 -0.00559993
atom 4 type 1 force = -0.00000004 0.00000002 -0.00001733
atom 5 type 1 force = -0.00000004 -0.00000022 0.00561042
atom 6 type 1 force = 0.00000007 0.00000017 -0.00701354
atom 7 type 1 force = -0.00000003 -0.00000004 0.00005347
Total force = 0.012696 Total SCF correction = 0.000640
Writing output data file Al111.save
init_run : 0.96s CPU 1.20s WALL ( 1 calls)
electrons : 33.48s CPU 39.39s WALL ( 1 calls)
forces : 0.53s CPU 0.53s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.61s CPU 0.80s WALL ( 1 calls)
potinit : 0.08s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 28.44s CPU 33.37s WALL ( 23 calls)
sum_band : 3.87s CPU 4.62s WALL ( 23 calls)
v_of_rho : 0.75s CPU 0.79s WALL ( 24 calls)
newd : 0.12s CPU 0.13s WALL ( 24 calls)
mix_rho : 0.07s CPU 0.07s WALL ( 23 calls)
Called by c_bands:
init_us_2 : 0.44s CPU 0.43s WALL ( 1632 calls)
cegterg : 27.83s CPU 32.21s WALL ( 782 calls)
Called by *egterg:
h_psi : 19.25s CPU 23.22s WALL ( 4460 calls)
s_psi : 0.73s CPU 0.75s WALL ( 4460 calls)
g_psi : 0.48s CPU 0.49s WALL ( 3644 calls)
cdiaghg : 3.37s CPU 3.37s WALL ( 4426 calls)
Called by h_psi:
add_vuspsi : 0.76s CPU 0.76s WALL ( 4460 calls)
General routines
calbec : 1.25s CPU 1.23s WALL ( 5276 calls)
fft : 0.13s CPU 0.15s WALL ( 324 calls)
fftw : 18.11s CPU 22.74s WALL ( 82452 calls)
davcio : 0.01s CPU 0.69s WALL ( 2414 calls)
Parallel routines
fft_scatter : 4.29s CPU 6.79s WALL ( 82776 calls)
PWSCF : 35.08s CPU 41.70s WALL
This run was terminated on: 15:42:32 28Jan2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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examples/ESM_example/reference/Al111.bc3_m005.out Normal file
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Program PWSCF v.> 4.2 starts on 28Jan2011 at 15:42:35
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 4 processors
R & G space division: proc/pool = 4
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
Waiting for input...
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Planes per process (thick) : nr3 = 225 npp = 57 ncplane = 256
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 57 41 5901 57 41 5901 15 1373
2 56 40 5892 56 40 5892 16 1368
3 56 41 5927 56 41 5927 15 1361
4 56 41 5927 56 41 5927 15 1371
tot 225 163 23647 225 163 23647 61 5473
bravais-lattice index = 0
lattice parameter (a_0) = 7.6534 a.u.
unit-cell volume = 1941.1667 (a.u.)^3
number of atoms/cell = 7
number of atomic types = 1
number of electrons = 21.00
number of Kohn-Sham states= 15
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
EXX-fraction = 0.00
Effective Screening Medium Method
=================================
field strength (Ry/a.u.) = 0.00
ESM offset from cell edge (a.u.) = 0.00
grid points for fit at edges = 4
Boundary Conditions: Vacuum-Slab-Metal
celldm(1)= 7.653394 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.707107 0.000000 0.000000 )
a(2) = ( 0.353553 0.612372 0.000000 )
a(3) = ( 0.000000 0.000000 10.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.414214 -0.816497 0.000000 )
b(2) = ( 0.000000 1.632993 0.000000 )
b(3) = ( 0.000000 0.000000 0.100000 )
PseudoPot. # 1 for Al read from file Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 Al tau( 1) = ( 0.0000000 0.0000000 -1.7320512 )
2 Al tau( 2) = ( 0.0000000 0.4082492 -1.1547008 )
3 Al tau( 3) = ( 0.3535529 0.2041234 -0.5773504 )
4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.4082492 0.5773504 )
6 Al tau( 6) = ( 0.3535529 0.2041234 1.1547008 )
7 Al tau( 7) = ( 0.0000000 0.0000000 1.7320512 )
number of k points= 34 Methfessel-Paxton smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.2041241 0.0000000), wk = 0.0625000
k( 3) = ( 0.0000000 0.4082483 0.0000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.6123724 0.0000000), wk = 0.0625000
k( 5) = ( 0.0000000 -0.8164966 0.0000000), wk = 0.0312500
k( 6) = ( 0.1767767 -0.1020621 0.0000000), wk = 0.0625000
k( 7) = ( 0.1767767 0.1020621 0.0000000), wk = 0.0625000
k( 8) = ( 0.1767767 0.3061862 0.0000000), wk = 0.0625000
k( 9) = ( 0.1767767 0.5103104 0.0000000), wk = 0.0625000
k( 10) = ( 0.1767767 -0.9185587 0.0000000), wk = 0.0625000
k( 11) = ( 0.1767767 -0.7144345 0.0000000), wk = 0.0625000
k( 12) = ( 0.1767767 -0.5103104 0.0000000), wk = 0.0625000
k( 13) = ( 0.1767767 -0.3061862 0.0000000), wk = 0.0625000
k( 14) = ( 0.3535534 -0.2041241 0.0000000), wk = 0.0625000
k( 15) = ( 0.3535534 0.0000000 0.0000000), wk = 0.0625000
k( 16) = ( 0.3535534 0.2041241 0.0000000), wk = 0.0625000
k( 17) = ( 0.3535534 0.4082483 0.0000000), wk = 0.0625000
k( 18) = ( 0.3535534 -1.0206207 0.0000000), wk = 0.0625000
k( 19) = ( 0.3535534 -0.8164966 0.0000000), wk = 0.0625000
k( 20) = ( 0.3535534 -0.6123724 0.0000000), wk = 0.0625000
k( 21) = ( 0.3535534 -0.4082483 0.0000000), wk = 0.0625000
k( 22) = ( 0.5303301 -0.3061862 0.0000000), wk = 0.0625000
k( 23) = ( 0.5303301 -0.1020621 0.0000000), wk = 0.0625000
k( 24) = ( 0.5303301 0.1020621 0.0000000), wk = 0.0625000
k( 25) = ( 0.5303301 0.3061862 0.0000000), wk = 0.0625000
k( 26) = ( 0.5303301 -1.1226828 0.0000000), wk = 0.0625000
k( 27) = ( 0.5303301 -0.9185587 0.0000000), wk = 0.0625000
k( 28) = ( 0.5303301 -0.7144345 0.0000000), wk = 0.0625000
k( 29) = ( 0.5303301 -0.5103104 0.0000000), wk = 0.0625000
k( 30) = ( -0.7071068 0.4082483 0.0000000), wk = 0.0312500
k( 31) = ( -0.7071068 0.6123724 0.0000000), wk = 0.0625000
k( 32) = ( -0.7071068 0.8164966 0.0000000), wk = 0.0625000
k( 33) = ( -0.7071068 1.0206207 0.0000000), wk = 0.0625000
k( 34) = ( -0.7071068 -0.4082483 0.0000000), wk = 0.0312500
G cutoff = 118.6966 ( 23647 G-vectors) FFT grid: ( 16, 16,225)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.19 Mb ( 821, 15)
NL pseudopotentials 0.35 Mb ( 821, 28)
Each V/rho on FFT grid 0.22 Mb ( 14592)
Each G-vector array 0.05 Mb ( 5901)
G-vector shells 0.02 Mb ( 2424)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.75 Mb ( 821, 60)
Each subspace H/S matrix 0.05 Mb ( 60, 60)
Each <psi_i|beta_j> matrix 0.01 Mb ( 28, 15)
Arrays for rho mixing 1.78 Mb ( 14592, 8)
Check: negative/imaginary core charge= -0.000010 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000290
starting charge 20.98274, renormalised to 21.00500
negative rho (up, down): 0.290E-03 0.000E+00
Starting wfc are 28 atomic wfcs
total cpu time spent up to now is 1.35 secs
per-process dynamical memory: 30.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.4
negative rho (up, down): 0.220E-03 0.000E+00
total cpu time spent up to now is 3.27 secs
total energy = -86.52971914 Ry
Harris-Foulkes estimate = -87.13678148 Ry
estimated scf accuracy < 1.24023153 Ry
iteration # 2 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.90E-03, avg # of iterations = 18.8
negative rho (up, down): 0.157E-03 0.000E+00
total cpu time spent up to now is 8.90 secs
total energy = -79.72154766 Ry
Harris-Foulkes estimate = -94.48743582 Ry
estimated scf accuracy < 541.94309761 Ry
iteration # 3 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.90E-03, avg # of iterations = 16.6
negative rho (up, down): 0.979E-04 0.000E+00
total cpu time spent up to now is 13.72 secs
total energy = -87.07765098 Ry
Harris-Foulkes estimate = -87.10659835 Ry
estimated scf accuracy < 0.21903018 Ry
iteration # 4 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.04E-03, avg # of iterations = 9.6
negative rho (up, down): 0.985E-04 0.000E+00
total cpu time spent up to now is 16.15 secs
total energy = -87.19403280 Ry
Harris-Foulkes estimate = -87.20014434 Ry
estimated scf accuracy < 1.02518158 Ry
iteration # 5 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.04E-03, avg # of iterations = 1.4
negative rho (up, down): 0.768E-04 0.000E+00
total cpu time spent up to now is 17.30 secs
total energy = -87.17645258 Ry
Harris-Foulkes estimate = -87.19784331 Ry
estimated scf accuracy < 0.78072267 Ry
iteration # 6 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.04E-03, avg # of iterations = 1.0
negative rho (up, down): 0.415E-04 0.000E+00
total cpu time spent up to now is 18.43 secs
total energy = -87.17108098 Ry
Harris-Foulkes estimate = -87.18299527 Ry
estimated scf accuracy < 0.13081080 Ry
iteration # 7 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.23E-04, avg # of iterations = 1.0
negative rho (up, down): 0.185E-04 0.000E+00
total cpu time spent up to now is 19.55 secs
total energy = -87.16871539 Ry
Harris-Foulkes estimate = -87.17421512 Ry
estimated scf accuracy < 0.01855523 Ry
iteration # 8 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 8.83E-05, avg # of iterations = 12.5
negative rho (up, down): 0.232E-04 0.000E+00
total cpu time spent up to now is 22.39 secs
total energy = -87.17480886 Ry
Harris-Foulkes estimate = -87.17976674 Ry
estimated scf accuracy < 0.21184390 Ry
iteration # 9 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
ethr = 8.83E-05, avg # of iterations = 3.6
negative rho (up, down): 0.606E-02 0.000E+00
total cpu time spent up to now is 23.81 secs
total energy = -87.17386597 Ry
Harris-Foulkes estimate = -87.17645541 Ry
estimated scf accuracy < 0.03878140 Ry
iteration # 10 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 8.83E-05, avg # of iterations = 4.3
negative rho (up, down): 0.700E-03 0.000E+00
total cpu time spent up to now is 25.38 secs
total energy = -87.17420810 Ry
Harris-Foulkes estimate = -87.17661092 Ry
estimated scf accuracy < 0.02435678 Ry
iteration # 11 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.83E-05, avg # of iterations = 1.5
negative rho (up, down): 0.873E-07 0.000E+00
total cpu time spent up to now is 26.54 secs
total energy = -87.17551973 Ry
Harris-Foulkes estimate = -87.17562689 Ry
estimated scf accuracy < 0.00283233 Ry
iteration # 12 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.35E-05, avg # of iterations = 13.0
negative rho (up, down): 0.582E-03 0.000E+00
total cpu time spent up to now is 29.09 secs
total energy = -87.17609453 Ry
Harris-Foulkes estimate = -87.17618372 Ry
estimated scf accuracy < 0.00190219 Ry
iteration # 13 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 9.06E-06, avg # of iterations = 5.0
negative rho (up, down): 0.194E-06 0.000E+00
total cpu time spent up to now is 30.47 secs
total energy = -87.17599941 Ry
Harris-Foulkes estimate = -87.17624508 Ry
estimated scf accuracy < 0.00221865 Ry
iteration # 14 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 9.06E-06, avg # of iterations = 3.0
total cpu time spent up to now is 31.74 secs
total energy = -87.17609837 Ry
Harris-Foulkes estimate = -87.17610376 Ry
estimated scf accuracy < 0.00010042 Ry
iteration # 15 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 4.78E-07, avg # of iterations = 15.1
total cpu time spent up to now is 35.48 secs
total energy = -87.17624523 Ry
Harris-Foulkes estimate = -87.17623326 Ry
estimated scf accuracy < 0.00007711 Ry
iteration # 16 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.67E-07, avg # of iterations = 1.6
total cpu time spent up to now is 36.65 secs
total energy = -87.17622727 Ry
Harris-Foulkes estimate = -87.17624800 Ry
estimated scf accuracy < 0.00015276 Ry
iteration # 17 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.67E-07, avg # of iterations = 1.0
total cpu time spent up to now is 37.77 secs
total energy = -87.17620671 Ry
Harris-Foulkes estimate = -87.17623070 Ry
estimated scf accuracy < 0.00006901 Ry
iteration # 18 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.29E-07, avg # of iterations = 3.8
total cpu time spent up to now is 39.41 secs
total energy = -87.17622135 Ry
Harris-Foulkes estimate = -87.17623454 Ry
estimated scf accuracy < 0.00005170 Ry
iteration # 19 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.46E-07, avg # of iterations = 1.0
total cpu time spent up to now is 40.54 secs
total energy = -87.17621975 Ry
Harris-Foulkes estimate = -87.17622411 Ry
estimated scf accuracy < 0.00001288 Ry
iteration # 20 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.13E-08, avg # of iterations = 3.9
total cpu time spent up to now is 41.99 secs
total energy = -87.17622030 Ry
Harris-Foulkes estimate = -87.17622206 Ry
estimated scf accuracy < 0.00000136 Ry
iteration # 21 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.46E-09, avg # of iterations = 7.8
total cpu time spent up to now is 44.72 secs
total energy = -87.17622244 Ry
Harris-Foulkes estimate = -87.17622315 Ry
estimated scf accuracy < 0.00000239 Ry
iteration # 22 ecut= 20.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.46E-09, avg # of iterations = 2.9
total cpu time spent up to now is 46.01 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2893 PWs) bands (ev):
-13.5386 -13.1748 -12.5761 -11.7361 -10.6532 -9.3879 -7.8886 -6.3823
-4.5645 -2.7160 -0.9535 -0.3206 0.1722 0.5721 0.6836
k = 0.0000 0.2041 0.0000 ( 2891 PWs) bands (ev):
-13.1617 -12.7985 -12.2010 -11.3627 -10.2821 -9.0192 -7.5201 -6.0280
-4.2112 -2.3697 -0.6125 0.0606 0.5407 0.9399 1.0559
k = 0.0000 0.4082 0.0000 ( 2909 PWs) bands (ev):
-12.0359 -11.6751 -11.0816 -10.2487 -9.1749 -7.9204 -6.4279 -4.9731
-3.1823 -1.4607 -0.4767 -0.0165 0.3975 0.7128 1.2468
k = 0.0000 0.6124 0.0000 ( 2936 PWs) bands (ev):
-10.1777 -9.8212 -9.2350 -8.4134 -7.3569 -6.1335 -4.7763 -4.4066
-4.0176 -3.4154 -3.0242 -2.5663 -1.5699 -1.2745 -0.3760
k = 0.0000-0.8165 0.0000 ( 2982 PWs) bands (ev):
-7.6244 -7.6145 -7.3005 -7.2435 -6.7278 -6.6818 -5.9564 -5.9074
-5.0545 -4.5076 -3.5310 -3.4238 -2.1056 -1.9643 -0.7963
k = 0.1768-0.1021 0.0000 ( 2891 PWs) bands (ev):
-13.1617 -12.7985 -12.2010 -11.3627 -10.2821 -9.0192 -7.5201 -6.0280
-4.2112 -2.3697 -0.6125 0.0606 0.5407 0.9399 1.0559
k = 0.1768 0.1021 0.0000 ( 2891 PWs) bands (ev):
-13.1617 -12.7985 -12.2010 -11.3627 -10.2821 -9.0192 -7.5201 -6.0280
-4.2112 -2.3697 -0.6125 0.0606 0.5407 0.9399 1.0559
k = 0.1768 0.3062 0.0000 ( 2894 PWs) bands (ev):
-12.4101 -12.0486 -11.4538 -10.6191 -9.5428 -8.2850 -6.7891 -5.3227
-3.5140 -1.6996 0.0047 0.8210 1.1958 1.5841 1.7368
k = 0.1768 0.5103 0.0000 ( 2934 PWs) bands (ev):
-10.9185 -10.5602 -9.9708 -9.1441 -8.0789 -6.8363 -5.3636 -3.9448
-2.5174 -2.1164 -1.6635 -1.2156 -0.5549 -0.2391 0.4465
k = 0.1768-0.9186 0.0000 ( 2943 PWs) bands (ev):
-8.7084 -8.3566 -7.7785 -6.9718 -5.9749 -5.7996 -5.4855 -5.0642
-4.6489 -3.9517 -3.0654 -2.9187 -1.8415 -1.7127 -0.5182
k = 0.1768-0.7144 0.0000 ( 2943 PWs) bands (ev):
-8.7084 -8.3566 -7.7785 -6.9718 -5.9749 -5.7996 -5.4855 -5.0642
-4.6489 -3.9517 -3.0654 -2.9187 -1.8415 -1.7127 -0.5182
k = 0.1768-0.5103 0.0000 ( 2934 PWs) bands (ev):
-10.9185 -10.5602 -9.9708 -9.1441 -8.0789 -6.8363 -5.3636 -3.9448
-2.5174 -2.1164 -1.6635 -1.2156 -0.5549 -0.2391 0.4465
k = 0.1768-0.3062 0.0000 ( 2894 PWs) bands (ev):
-12.4101 -12.0486 -11.4538 -10.6191 -9.5428 -8.2850 -6.7891 -5.3227
-3.5140 -1.6996 0.0047 0.8210 1.1958 1.5841 1.7368
k = 0.3536-0.2041 0.0000 ( 2909 PWs) bands (ev):
-12.0359 -11.6751 -11.0816 -10.2487 -9.1749 -7.9204 -6.4279 -4.9731
-3.1823 -1.4607 -0.4767 -0.0165 0.3975 0.7128 1.2467
k = 0.3536 0.0000 0.0000 ( 2894 PWs) bands (ev):
-12.4101 -12.0486 -11.4538 -10.6191 -9.5428 -8.2850 -6.7891 -5.3227
-3.5140 -1.6996 0.0047 0.8210 1.1958 1.5841 1.7368
k = 0.3536 0.2041 0.0000 ( 2909 PWs) bands (ev):
-12.0359 -11.6751 -11.0816 -10.2487 -9.1749 -7.9204 -6.4279 -4.9731
-3.1823 -1.4607 -0.4767 -0.0165 0.3975 0.7128 1.2467
k = 0.3536 0.4082 0.0000 ( 2934 PWs) bands (ev):
-10.9185 -10.5602 -9.9708 -9.1441 -8.0789 -6.8363 -5.3636 -3.9448
-2.5174 -2.1163 -1.6635 -1.2156 -0.5549 -0.2391 0.4464
k = 0.3536-1.0206 0.0000 ( 2964 PWs) bands (ev):
-9.0737 -8.7205 -8.1396 -7.3266 -6.2839 -5.0884 -3.8145 -3.3720
-3.3625 -3.1277 -2.8845 -2.4582 -2.1810 -1.8902 -1.6443
k = 0.3536-0.8165 0.0000 ( 2968 PWs) bands (ev):
-6.5433 -6.5324 -6.2286 -6.1613 -5.6655 -5.6029 -4.8969 -4.8602
-4.0363 -3.7459 -3.4526 -3.3927 -2.9715 -2.7307 -2.1842
k = 0.3536-0.6124 0.0000 ( 2964 PWs) bands (ev):
-9.0737 -8.7205 -8.1396 -7.3266 -6.2839 -5.0884 -3.8145 -3.3720
-3.3625 -3.1277 -2.8845 -2.4582 -2.1810 -1.8902 -1.6443
k = 0.3536-0.4082 0.0000 ( 2934 PWs) bands (ev):
-10.9185 -10.5602 -9.9708 -9.1441 -8.0789 -6.8363 -5.3636 -3.9448
-2.5174 -2.1164 -1.6635 -1.2156 -0.5549 -0.2391 0.4464
k = 0.5303-0.3062 0.0000 ( 2936 PWs) bands (ev):
-10.1777 -9.8212 -9.2350 -8.4134 -7.3569 -6.1335 -4.7763 -4.4066
-4.0176 -3.4154 -3.0242 -2.5663 -1.5699 -1.2745 -0.3760
k = 0.5303-0.1021 0.0000 ( 2934 PWs) bands (ev):
-10.9185 -10.5602 -9.9708 -9.1441 -8.0789 -6.8363 -5.3636 -3.9448
-2.5174 -2.1163 -1.6635 -1.2156 -0.5549 -0.2391 0.4465
k = 0.5303 0.1021 0.0000 ( 2934 PWs) bands (ev):
-10.9185 -10.5602 -9.9708 -9.1441 -8.0789 -6.8363 -5.3636 -3.9448
-2.5174 -2.1163 -1.6635 -1.2156 -0.5549 -0.2391 0.4465
k = 0.5303 0.3062 0.0000 ( 2936 PWs) bands (ev):
-10.1777 -9.8212 -9.2350 -8.4134 -7.3569 -6.1335 -4.7763 -4.4066
-4.0176 -3.4154 -3.0242 -2.5663 -1.5699 -1.2745 -0.3760
k = 0.5303-1.1227 0.0000 ( 2943 PWs) bands (ev):
-8.7084 -8.3566 -7.7785 -6.9718 -5.9749 -5.7996 -5.4855 -5.0642
-4.6489 -3.9517 -3.0654 -2.9187 -1.8415 -1.7127 -0.5182
k = 0.5303-0.9186 0.0000 ( 2968 PWs) bands (ev):
-6.5433 -6.5324 -6.2286 -6.1613 -5.6655 -5.6029 -4.8969 -4.8602
-4.0363 -3.7458 -3.4526 -3.3927 -2.9715 -2.7307 -2.1842
k = 0.5303-0.7144 0.0000 ( 2968 PWs) bands (ev):
-6.5433 -6.5324 -6.2286 -6.1613 -5.6655 -5.6029 -4.8969 -4.8602
-4.0363 -3.7458 -3.4526 -3.3927 -2.9715 -2.7307 -2.1842
k = 0.5303-0.5103 0.0000 ( 2943 PWs) bands (ev):
-8.7084 -8.3566 -7.7785 -6.9718 -5.9749 -5.7996 -5.4855 -5.0642
-4.6489 -3.9517 -3.0654 -2.9187 -1.8415 -1.7127 -0.5182
k =-0.7071 0.4082 0.0000 ( 2982 PWs) bands (ev):
-7.6244 -7.6145 -7.3005 -7.2435 -6.7278 -6.6818 -5.9564 -5.9074
-5.0545 -4.5076 -3.5310 -3.4238 -2.1056 -1.9643 -0.7962
k =-0.7071 0.6124 0.0000 ( 2943 PWs) bands (ev):
-8.7084 -8.3566 -7.7785 -6.9718 -5.9749 -5.7996 -5.4855 -5.0642
-4.6489 -3.9517 -3.0654 -2.9187 -1.8415 -1.7127 -0.5182
k =-0.7071 0.8165 0.0000 ( 2964 PWs) bands (ev):
-9.0737 -8.7205 -8.1396 -7.3266 -6.2839 -5.0884 -3.8145 -3.3720
-3.3625 -3.1277 -2.8845 -2.4582 -2.1810 -1.8902 -1.6444
k =-0.7071 1.0206 0.0000 ( 2943 PWs) bands (ev):
-8.7084 -8.3566 -7.7785 -6.9718 -5.9749 -5.7996 -5.4855 -5.0642
-4.6489 -3.9517 -3.0654 -2.9187 -1.8415 -1.7127 -0.5182
k =-0.7071-0.4082 0.0000 ( 2982 PWs) bands (ev):
-7.6244 -7.6145 -7.3005 -7.2435 -6.7278 -6.6818 -5.9564 -5.9074
-5.0545 -4.5076 -3.5310 -3.4238 -2.1056 -1.9643 -0.7962
the Fermi energy is -2.5655 ev
! total energy = -87.17622120 Ry
Harris-Foulkes estimate = -87.17622279 Ry
estimated scf accuracy < 0.00000016 Ry
The total energy is the sum of the following terms:
one-electron contribution = -14456.09272157 Ry
hartree contribution = 7230.37573557 Ry
xc contribution = -69.98033969 Ry
ewald contribution = 7208.51839567 Ry
smearing contrib. (-TS) = 0.00270883 Ry
ESM Charge and Potential
========================
z (A) rho (e) Avg v_hartree Avg v_local Avg v_hart+v_loc
(eV/A) (eV/A) (eV/A)
==========================================================================
-20.160 0.00000 14128.9045100 -14126.9338454 1.9706645
-19.980 0.00000 17336.7604355 -17334.3525343 2.4079012
-19.800 0.00000 19612.1553723 -19609.4364196 2.7189527
-19.620 0.00000 20476.4123145 -20473.5754606 2.8368539
-19.440 0.00000 20476.8043166 -20473.9669875 2.8373292
-19.260 0.00000 20476.3316678 -20473.4949347 2.8367332
-19.080 0.00000 20476.8815882 -20474.0441570 2.8374312
-18.900 0.00000 20476.2582757 -20473.4216602 2.8366156
-18.720 0.00000 20476.9505530 -20474.1130303 2.8375226
-18.540 0.00000 20476.1941607 -20473.3576575 2.8365032
-18.360 0.00000 20477.0093345 -20474.1717333 2.8376011
-18.180 0.00000 20476.1410374 -20473.3046392 2.8363983
-18.000 0.00000 20477.0563935 -20474.2187291 2.8376645
-17.820 0.00000 20476.1002572 -20473.2639542 2.8363029
-17.640 0.00000 20477.0905772 -20474.2528669 2.8377102
-17.460 0.00000 20476.0727651 -20473.2365459 2.8362192
-17.280 0.00000 20477.1111545 -20474.2734182 2.8377363
-17.100 0.00000 20476.0590726 -20473.2229233 2.8361492
-16.920 0.00000 20477.1178371 -20474.2800966 2.8377405
-16.740 0.00000 20476.0592437 -20473.2231486 2.8360950
-16.560 0.00000 20477.1107842 -20474.2730634 2.8377208
-16.380 0.00000 20476.0728982 -20473.2368399 2.8360583
-16.200 0.00000 20477.0905917 -20474.2529165 2.8376752
-16.020 0.00000 20476.0992303 -20473.2631897 2.8360406
-15.840 0.00000 20477.0582669 -20474.2206647 2.8376021
-15.660 0.00000 20476.1370410 -20473.3009976 2.8360434
-15.480 0.00000 20477.0151878 -20474.1776880 2.8374999
-15.300 0.00000 20476.1847850 -20473.3487177 2.8360673
-15.120 0.00000 20476.9630512 -20474.1256841 2.8373671
-14.940 0.00000 20476.2406292 -20473.4045160 2.8361132
-14.760 0.00000 20476.9038088 -20474.0666060 2.8372028
-14.580 0.00000 20476.3025195 -20473.4663388 2.8361807
-14.400 0.00000 20476.8395953 -20474.0025894 2.8370059
-14.220 0.00000 20476.3682561 -20473.5319873 2.8362688
-14.040 0.00000 20476.7726515 -20473.9358765 2.8367749
-13.860 0.00000 20476.4355709 -20473.5991963 2.8363746
-13.680 0.00000 20476.7052427 -20473.8687355 2.8365073
-13.500 0.00000 20476.5022080 -20473.6657147 2.8364933
-13.320 0.00000 20476.6395787 -20473.8033806 2.8361981
-13.140 0.00000 20476.5659981 -20473.7293838 2.8366143
-12.960 0.00000 20476.5777313 -20473.7418962 2.8358351
-12.780 0.00001 20476.6249287 -20473.7882117 2.8367170
-12.600 0.00001 20476.5215584 -20473.6861653 2.8353931
-12.420 0.00001 20476.6771977 -20473.8404400 2.8367577
-12.240 0.00002 20476.4726186 -20473.6378035 2.8348151
-12.060 0.00003 20476.7212446 -20473.8845807 2.8366638
-11.880 0.00005 20476.4320856 -20473.5980963 2.8339893
-11.700 0.00007 20476.7557316 -20473.9195137 2.8362179
-11.520 0.00010 20476.4005979 -20473.5680187 2.8325792
-11.340 0.00015 20476.7794289 -20473.9444856 2.8349433
-11.160 0.00024 20476.3780278 -20473.5481441 2.8298838
-10.980 0.00036 20476.7908756 -20473.9591209 2.8317547
-10.800 0.00055 20476.3628617 -20473.5386558 2.8242059
-10.620 0.00086 20476.7874864 -20473.9634323 2.8240541
-10.440 0.00134 20476.3508854 -20473.5393519 2.8115335
-10.260 0.00209 20476.7633771 -20473.9578048 2.8055723
-10.080 0.00324 20476.3316121 -20473.5496666 2.7819455
-9.900 0.00506 20476.7038464 -20473.9429612 2.7608852
-9.720 0.00796 20476.2801078 -20473.5686909 2.7114170
-9.540 0.01250 20476.5723058 -20473.9199013 2.6524045
-9.360 0.01958 20476.1356876 -20473.5952936 2.5403940
-9.180 0.03069 20476.2765320 -20473.8898791 2.3866529
-9.000 0.04811 20475.7503486 -20473.6282041 2.1221444
-8.820 0.07466 20475.5887879 -20473.8541755 1.7346124
-8.640 0.11372 20474.7660915 -20473.6662802 1.0998114
-8.460 0.16944 20473.9679072 -20473.8137414 0.1541658
-8.280 0.24575 20472.3780400 -20473.7098352 -1.3317952
-8.100 0.34224 20470.2673015 -20473.7692795 -3.5019780
-7.920 0.44926 20467.0155935 -20473.7721668 -6.7565733
-7.740 0.54891 20462.4916439 -20473.5734049 -11.0817610
-7.560 0.62433 20456.3836509 -20474.4213347 -18.0376838
-7.380 0.66878 20448.3386952 -20476.7509529 -28.4122577
-7.200 0.68627 20438.5070640 -20475.5925955 -37.0855316
-7.020 0.68678 20426.4082451 -20466.7127206 -40.3044755
-6.840 0.68211 20412.6008101 -20450.0878118 -37.4870017
-6.660 0.68025 20396.4057951 -20425.5277820 -29.1219869
-6.480 0.68022 20378.6370684 -20397.3923224 -18.7552540
-6.300 0.67603 20358.3821871 -20370.2001348 -11.8179477
-6.120 0.66722 20336.6614893 -20344.6771241 -8.0156348
-5.940 0.66174 20312.4106238 -20318.3560158 -5.9453920
-5.760 0.66707 20286.7984756 -20292.6673751 -5.8688994
-5.580 0.68129 20258.6032112 -20266.3771631 -7.7739519
-5.400 0.69379 20229.0292410 -20240.5129326 -11.4836916
-5.220 0.69479 20196.7768164 -20215.0123353 -18.2355189
-5.040 0.68431 20163.1150268 -20191.7438347 -28.6288079
-4.860 0.67127 20126.8088591 -20164.0919581 -37.2830990
-4.680 0.66477 20089.1347007 -20129.5937637 -40.4590630
-4.500 0.66847 20048.9082743 -20086.4183739 -37.5100996
-4.320 0.67971 20007.2703257 -20036.2839630 -29.0136373
-4.140 0.69022 19963.1034646 -19981.6487967 -18.5453321
-3.960 0.69122 19917.3884797 -19928.9744706 -11.5859909
-3.780 0.68215 19869.2012420 -19876.9636204 -7.7623784
-3.600 0.67209 19819.3892011 -19825.1213661 -5.7321650
-3.420 0.67075 19767.2635956 -19772.9733304 -5.7097348
-3.240 0.67882 19713.4292675 -19721.1235963 -7.6943288
-3.060 0.68758 19657.3847044 -19668.8475668 -11.4628624
-2.880 0.68813 19599.4604871 -19617.7508608 -18.2903737
-2.700 0.68054 19539.4301383 -19568.1339187 -28.7037803
-2.520 0.67250 19477.4077245 -19514.7268522 -37.3191277
-2.340 0.67053 19413.4529975 -19453.8911750 -40.4381775
-2.160 0.67577 19347.4035627 -19384.8566439 -37.4530811
-1.980 0.68493 19279.5403095 -19308.4926287 -28.9523192
-1.800 0.69087 19209.4190471 -19227.9706671 -18.5516200
-1.620 0.68657 19137.5610307 -19149.2519777 -11.6909470
-1.440 0.67311 19063.3307090 -19071.2587683 -7.9280593
-1.260 0.66078 18987.5160325 -18993.4518650 -5.9358324
-1.080 0.65992 18909.3060836 -18915.2210566 -5.9149730
-0.900 0.67102 18829.6311970 -18837.5060338 -7.8748367
-0.720 0.68455 18747.4611214 -18759.0499814 -11.5888599
-0.540 0.69050 18663.8185748 -18682.2019249 -18.3833501
-0.360 0.68772 18577.5790130 -18606.3136564 -28.7346435
-0.180 0.68242 18489.8902313 -18527.1513646 -37.2611333
0.000 0.68014 18399.6048674 -18439.9003261 -40.2954587
0.180 0.68247 18307.8972998 -18345.1605905 -37.2632907
0.360 0.68778 18213.6005215 -18242.3396029 -28.7390815
0.540 0.69056 18117.8394249 -18136.2296862 -18.3902614
0.720 0.68458 18019.5032901 -18031.1017079 -11.5984179
0.900 0.67101 17919.6654384 -17927.5525781 -7.8871397
1.080 0.65986 17817.3682541 -17823.2982373 -5.9299832
1.260 0.66068 17713.5642125 -17719.5175932 -5.9533808
1.440 0.67298 17607.4130916 -17615.3609313 -7.9478396
1.620 0.68645 17499.6248303 -17511.3374277 -11.7125974
1.800 0.69077 17389.5224471 -17408.0972144 -18.5747673
1.980 0.68488 17277.6217622 -17306.5984520 -28.9766898
2.160 0.67578 17163.5283531 -17201.0068769 -37.4785238
2.340 0.67058 17047.5533909 -17088.0181100 -40.4647192
2.520 0.67257 16929.5531060 -16966.9000008 -37.3468947
2.700 0.68059 16809.5498034 -16838.2827591 -28.7329557
2.880 0.68814 16687.6250441 -16705.9461161 -18.3210720
3.060 0.68756 16563.5240072 -16575.0191281 -11.4951208
3.240 0.67877 16437.6120846 -16445.3401452 -7.7280606
3.420 0.67070 16309.4236088 -16315.1684146 -5.7448058
3.600 0.67207 16179.5900000 -16185.3584262 -5.7684262
3.780 0.68218 16047.3831950 -16055.1829817 -7.7997867
3.960 0.69131 15913.6066826 -15925.2313241 -11.6246415
4.140 0.69036 15777.3075953 -15795.8931084 -18.5855132
4.320 0.67988 15639.5042219 -15668.5599885 -29.0557666
4.500 0.66860 15499.1335438 -15536.6881986 -37.5546548
4.680 0.66483 15357.3820454 -15397.8884639 -40.5064185
4.860 0.67122 15213.0543171 -15250.3877220 -37.3334049
5.040 0.68418 15067.3749453 -15096.0568598 -28.6819146
5.220 0.69462 14919.0432607 -14937.3343075 -18.2910468
5.400 0.69366 14769.3029228 -14780.8440976 -11.5411749
5.580 0.68122 14616.8924372 -14624.7254418 -7.8330046
5.760 0.66710 14463.0873235 -14469.0166705 -5.9293470
5.940 0.66185 14306.7232013 -14312.7305209 -6.0073196
6.120 0.66736 14148.9653579 -14157.0447198 -8.0793619
6.300 0.67613 13988.7167392 -14000.6006075 -11.8838683
6.480 0.68020 13826.9549137 -13845.7785641 -18.8236504
6.660 0.68006 13662.7610100 -13691.9537921 -29.1927822
6.840 0.68173 13496.9335847 -13534.4932105 -37.5596258
7.020 0.68630 13328.7858593 -13369.1636808 -40.3778215
7.200 0.68587 13158.8595640 -13196.0178099 -37.1582458
7.380 0.66869 12986.7429214 -13015.2261393 -28.4832179
7.560 0.62469 12812.7604896 -12830.8671472 -18.1066575
7.740 0.54978 12636.9221630 -12648.0719836 -11.1498206
7.920 0.45057 12459.4131675 -12466.2394547 -6.8262872
8.100 0.34386 12280.7131624 -12284.2903383 -3.5771759
8.280 0.24749 12100.7823412 -12102.1995370 -1.4171958
8.460 0.17115 11920.4098294 -11920.3563247 0.0535047
8.640 0.11528 11739.1582471 -11738.1793591 0.9788880
8.820 0.07601 11558.0061750 -11556.4173218 1.5888532
9.000 0.04922 11376.1131676 -11374.1656102 1.9475573
9.180 0.03158 11194.6526119 -11192.4726596 2.1799523
9.360 0.02028 11012.4568610 -11010.1579252 2.2989357
9.540 0.01304 10830.8955939 -10828.5214574 2.3741365
9.720 0.00837 10648.5520981 -10646.1573577 2.3947404
9.900 0.00537 10466.9671296 -10464.5625405 2.4045891
10.080 0.00348 10284.5501547 -10282.1650557 2.3850990
10.260 0.00227 10102.9622696 -10100.5947935 2.3674762
10.440 0.00148 9920.5136498 -9918.1819971 2.3316527
10.620 0.00096 9738.9193718 -9736.6173824 2.3019894
10.800 0.00063 9556.4685742 -9554.2089135 2.2596608
10.980 0.00042 9374.8542787 -9372.6297723 2.2245064
11.160 0.00028 9192.4259473 -9190.2461745 2.1797728
11.340 0.00018 9010.7736239 -9008.6317807 2.1418432
11.520 0.00012 8828.3901826 -8826.2937747 2.0964079
11.700 0.00008 8646.6805061 -8644.6236054 2.0569008
11.880 0.00006 8464.3628072 -8462.3513198 2.0114874
12.060 0.00004 8282.5767601 -8280.6058313 1.9709288
12.240 0.00003 8100.3438625 -8098.4180297 1.9258328
12.420 0.00002 7918.4639070 -7916.5794136 1.8844934
12.600 0.00001 7736.3325822 -7734.4927348 1.8398474
12.780 0.00001 7554.3435196 -7552.5456581 1.7978615
12.960 0.00001 7372.3276539 -7370.5739746 1.7536793
13.140 0.00000 7190.2173483 -7188.5062153 1.7111330
13.320 0.00000 7008.3273912 -7006.6599851 1.6674061
13.500 0.00000 6826.0873435 -6824.4629766 1.6243669
13.680 0.00000 6644.3298312 -6642.7487669 1.5810643
13.860 0.00000 6461.9556245 -6460.4180323 1.5375923
14.040 0.00000 6280.3328296 -6278.8381568 1.4946728
14.220 0.00000 6097.8244246 -6096.3735998 1.4508248
14.400 0.00000 5916.3341420 -5914.9259020 1.4082400
14.580 0.00000 5733.6960197 -5732.3319477 1.3640721
14.760 0.00000 5552.3315093 -5551.0097386 1.3217707
14.940 0.00000 5369.5726537 -5368.2953152 1.2773385
15.120 0.00000 5188.3227393 -5187.0874718 1.2352676
15.300 0.00000 5005.4564588 -5004.2658327 1.1906261
15.480 0.00000 4824.3057873 -4823.1570549 1.1487324
15.660 0.00000 4641.3493803 -4640.2454446 1.1039357
15.840 0.00000 4460.2788304 -4459.2166637 1.0621667
16.020 0.00000 4277.2531049 -4276.2358381 1.0172668
16.200 0.00000 4096.2403362 -4095.2647641 0.9755721
16.380 0.00000 3913.1689986 -3912.2383798 0.9306188
16.560 0.00000 3732.1891200 -3731.3001696 0.8889503
16.740 0.00000 3549.0980546 -3548.2540640 0.8439906
16.920 0.00000 3368.1243914 -3367.3220882 0.8023032
17.100 0.00000 3185.0408534 -3184.2834730 0.7573804
17.280 0.00000 3004.0457868 -3003.3301540 0.7156327
17.460 0.00000 2820.9975378 -2820.3267513 0.6707866
17.640 0.00000 2639.9533871 -2639.3244460 0.6289411
17.820 0.00000 2456.9678032 -2456.3835961 0.5842071
18.000 0.00000 2275.8477199 -2275.3054895 0.5422304
18.180 0.00000 2092.9509025 -2092.4532626 0.4976399
18.360 0.00000 1911.7297462 -1911.2742434 0.4555028
18.540 0.00000 1728.9456680 -1728.5345853 0.4110827
18.720 0.00000 1547.6008318 -1547.2320710 0.3687608
18.900 0.00000 1364.9505471 -1364.6260138 0.3245333
19.080 0.00000 1183.4627037 -1183.1806974 0.2820064
19.260 0.00000 1000.9636520 -1000.7256626 0.2379894
19.440 0.00000 819.3173948 -819.1221529 0.1952420
19.620 0.00000 1524.3023682 -1524.0272368 0.2751314
19.800 0.00000 3685.9208056 -3685.3615964 0.5592092
19.980 0.00000 6825.5211037 -6824.5410098 0.9800939
20.160 0.00000 10465.8325422 -10464.3598179 1.4727243
convergence has been achieved in 22 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000014 -0.00004390
atom 2 type 1 force = -0.00000003 -0.00000025 0.00700970
atom 3 type 1 force = 0.00000008 0.00000084 -0.00558588
atom 4 type 1 force = -0.00000004 -0.00000045 -0.00006362
atom 5 type 1 force = -0.00000004 -0.00000039 0.00565550
atom 6 type 1 force = 0.00000007 -0.00000006 -0.00701238
atom 7 type 1 force = -0.00000003 0.00000044 0.00004058
Total force = 0.012708 Total SCF correction = 0.000767
Writing output data file Al111.save
init_run : 0.97s CPU 1.19s WALL ( 1 calls)
electrons : 38.44s CPU 44.69s WALL ( 1 calls)
forces : 0.53s CPU 0.53s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.63s CPU 0.79s WALL ( 1 calls)
potinit : 0.08s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 33.62s CPU 38.96s WALL ( 22 calls)
sum_band : 3.71s CPU 4.38s WALL ( 22 calls)
v_of_rho : 0.71s CPU 0.75s WALL ( 23 calls)
newd : 0.12s CPU 0.13s WALL ( 23 calls)
mix_rho : 0.06s CPU 0.07s WALL ( 22 calls)
Called by c_bands:
init_us_2 : 0.41s CPU 0.41s WALL ( 1564 calls)
cegterg : 33.05s CPU 37.87s WALL ( 748 calls)
Called by *egterg:
h_psi : 22.03s CPU 26.50s WALL ( 5294 calls)
s_psi : 0.88s CPU 0.87s WALL ( 5294 calls)
g_psi : 0.64s CPU 0.61s WALL ( 4512 calls)
cdiaghg : 4.22s CPU 4.24s WALL ( 5260 calls)
Called by h_psi:
add_vuspsi : 0.83s CPU 0.88s WALL ( 5294 calls)
General routines
calbec : 1.40s CPU 1.38s WALL ( 6076 calls)
fft : 0.11s CPU 0.14s WALL ( 311 calls)
fftw : 20.20s CPU 25.27s WALL ( 92058 calls)
davcio : 0.01s CPU 0.63s WALL ( 2312 calls)
Parallel routines
fft_scatter : 4.53s CPU 7.51s WALL ( 92369 calls)
PWSCF : 40.06s CPU 47.00s WALL
This run was terminated on: 15:43:22 28Jan2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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Program PWSCF v.> 4.2 starts on 28Jan2011 at 15:39:47
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 4 processors
R & G space division: proc/pool = 4
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
Waiting for input...
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Planes per process (thick) : nr3 = 120 npp = 30 ncplane = 9216
Planes per process (smooth): nr3s= 80 npps= 20 ncplanes= 4096
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 30 1594 114646 20 796 40538 210 5506
2 30 1591 114645 20 795 40525 212 5508
3 30 1591 114645 20 795 40525 212 5508
4 30 1593 114645 20 795 40525 211 5505
tot 120 6369 458581 80 3181 162113 845 22027
bravais-lattice index = 6
lattice parameter (a_0) = 20.0000 a.u.
unit-cell volume = 9600.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
EXX-fraction = 0.00
Effective Screening Medium Method
=================================
field strength (Ry/a.u.) = 0.00
ESM offset from cell edge (a.u.) = 0.00
grid points for fit at edges = 4
Boundary Conditions: Vacuum-Slab-Vacuum
celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 1.200000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.200000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.833333 )
PseudoPot. # 1 for H read from file H.pbe-rrkjus.UPF
MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1061 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
H 1.00 1.00794 H ( 1.00)
O 6.00 55.84700 O ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0000000 0.5000000 0.0000000 )
2 H tau( 2) = ( 0.0431388 0.4310286 0.0430783 )
3 H tau( 3) = ( 0.0366354 0.5764064 0.0359492 )
number of k points= 5 gaussian smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 3) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.2500000
k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.2500000
G cutoff = 2026.4237 ( 458581 G-vectors) FFT grid: ( 96, 96,120)
G cutoff = 1013.2118 ( 162113 G-vectors) smooth grid: ( 64, 64, 80)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.62 Mb ( 5086, 8)
NL pseudopotentials 0.93 Mb ( 5086, 12)
Each V/rho on FFT grid 4.22 Mb ( 276480)
Each G-vector array 0.87 Mb ( 114646)
G-vector shells 0.09 Mb ( 12144)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.48 Mb ( 5086, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 12, 8)
Arrays for rho mixing 33.75 Mb ( 276480, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.001104
starting charge 7.80759, renormalised to 8.00000
negative rho (up, down): 0.113E-02 0.000E+00
Starting wfc are 6 atomic + 2 random wfc
total cpu time spent up to now is 3.66 secs
per-process dynamical memory: 59.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.4
negative rho (up, down): 0.427E-03 0.000E+00
total cpu time spent up to now is 6.12 secs
total energy = -34.06700094 Ry
Harris-Foulkes estimate = -34.57442391 Ry
estimated scf accuracy < 0.66488926 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.31E-03, avg # of iterations = 2.6
negative rho (up, down): 0.965E-02 0.000E+00
total cpu time spent up to now is 8.11 secs
total energy = -34.15794883 Ry
Harris-Foulkes estimate = -34.36258841 Ry
estimated scf accuracy < 0.40382888 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.05E-03, avg # of iterations = 2.0
negative rho (up, down): 0.766E-03 0.000E+00
total cpu time spent up to now is 9.96 secs
total energy = -34.24917036 Ry
Harris-Foulkes estimate = -34.25772977 Ry
estimated scf accuracy < 0.01663276 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.08E-04, avg # of iterations = 7.6
negative rho (up, down): 0.356E-03 0.000E+00
total cpu time spent up to now is 12.39 secs
total energy = -34.25308004 Ry
Harris-Foulkes estimate = -34.25307477 Ry
estimated scf accuracy < 0.00013578 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-06, avg # of iterations = 12.2
negative rho (up, down): 0.279E-03 0.000E+00
total cpu time spent up to now is 15.37 secs
total energy = -34.25312812 Ry
Harris-Foulkes estimate = -34.25311226 Ry
estimated scf accuracy < 0.00000637 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.97E-08, avg # of iterations = 3.8
negative rho (up, down): 0.299E-03 0.000E+00
total cpu time spent up to now is 17.53 secs
total energy = -34.25312872 Ry
Harris-Foulkes estimate = -34.25312914 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-08, avg # of iterations = 2.0
negative rho (up, down): 0.288E-03 0.000E+00
total cpu time spent up to now is 19.21 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 20303 PWs) bands (ev):
-25.3520 -13.1506 -9.2688 -7.2478 -1.1025 0.1203 0.5249 0.5608
k = 0.2500 0.2500 0.2500 ( 20274 PWs) bands (ev):
-25.3519 -13.1502 -9.2682 -7.2471 -1.0460 0.1180 0.2989 0.4543
k =-0.2500-0.2500 0.2500 ( 20274 PWs) bands (ev):
-25.3519 -13.1502 -9.2683 -7.2474 -1.0460 0.1096 0.3104 0.4642
k =-0.2500 0.2500-0.2500 ( 20274 PWs) bands (ev):
-25.3519 -13.1503 -9.2682 -7.2471 -1.0459 0.1057 0.3143 0.4608
k = 0.2500-0.2500-0.2500 ( 20274 PWs) bands (ev):
-25.3519 -13.1503 -9.2683 -7.2474 -1.0459 0.1107 0.2981 0.4791
the Fermi energy is -4.1746 ev
! total energy = -34.25312871 Ry
Harris-Foulkes estimate = -34.25312899 Ry
estimated scf accuracy < 0.00000018 Ry
The total energy is the sum of the following terms:
one-electron contribution = -57.03212012 Ry
hartree contribution = 29.91611001 Ry
xc contribution = -8.39407229 Ry
ewald contribution = 1.25695369 Ry
smearing contrib. (-TS) = 0.00000000 Ry
ESM Charge and Potential
========================
z (A) rho (e) Avg v_hartree Avg v_local Avg v_hart+v_loc
(eV/A) (eV/A) (eV/A)
==========================================================================
-6.244 0.00000 -75.1157442 75.2654823 0.1497381
-6.138 0.00000 -74.9100100 75.1901488 0.2801388
-6.033 0.00000 -74.2987842 74.6714651 0.3726809
-5.927 0.00000 -73.2428422 73.6503347 0.4074924
-5.821 0.00000 -71.9504261 72.3581435 0.4077174
-5.715 0.00000 -70.6578879 71.0653801 0.4074923
-5.609 0.00000 -69.3658261 69.7735277 0.4077017
-5.503 0.00000 -68.0729609 68.4804715 0.4075107
-5.398 0.00000 -66.7811846 67.1888541 0.4076695
-5.292 0.00000 -65.4880908 65.8956294 0.4075386
-5.186 0.00000 -64.1964780 64.6041092 0.4076312
-5.080 0.00000 -62.9032943 63.3108600 0.4075657
-4.974 0.00001 -61.6116976 62.0192944 0.4075968
-4.868 0.00000 -60.3185718 60.7261545 0.4075826
-4.763 0.00001 -59.0268515 59.4344243 0.4075729
-4.657 0.00001 -57.7339081 58.1414920 0.4075839
-4.551 0.00001 -56.4419616 56.8495231 0.4075615
-4.445 0.00001 -55.1492761 55.5568464 0.4075704
-4.339 0.00001 -53.8570587 54.2646187 0.4075599
-4.233 0.00001 -52.5646445 52.9721909 0.4075464
-4.128 0.00001 -51.2721749 51.6797356 0.4075608
-4.022 0.00001 -49.9799854 50.3875043 0.4075189
-3.916 0.00002 -48.6873354 49.0948908 0.4075554
-3.810 0.00003 -47.3952803 47.8027748 0.4074944
-3.704 0.00003 -46.1025548 46.5100906 0.4075358
-3.598 0.00004 -44.8105266 45.2180013 0.4074747
-3.493 0.00006 -43.5178360 43.9253311 0.4074951
-3.387 0.00007 -42.2257377 42.6331922 0.4074545
-3.281 0.00010 -40.9331706 41.3406005 0.4074298
-3.175 0.00015 -39.6409407 40.0483618 0.4074211
-3.069 0.00022 -38.3485492 38.7558830 0.4073339
-2.963 0.00030 -37.0561807 37.4635261 0.4073454
-2.858 0.00040 -35.7639770 36.1711634 0.4071864
-2.752 0.00055 -34.4715195 34.8786990 0.4071795
-2.646 0.00078 -33.1794847 33.5864301 0.4069454
-2.540 0.00113 -31.8870420 32.2938893 0.4068474
-2.434 0.00164 -30.5951653 31.0016770 0.4065116
-2.328 0.00232 -29.3029098 29.7091005 0.4061907
-2.223 0.00322 -28.0112478 28.4169034 0.4056556
-2.117 0.00449 -26.7194292 27.1243310 0.4049018
-2.011 0.00639 -25.4281685 25.8321125 0.4039440
-1.905 0.00928 -24.1371802 24.5395772 0.4023970
-1.799 0.01348 -22.8468180 23.2473087 0.4004906
-1.693 0.01935 -21.5574401 21.9548354 0.3973953
-1.588 0.02751 -20.2691078 20.6624947 0.3933869
-1.482 0.03934 -18.9828814 19.3701045 0.3872232
-1.376 0.05719 -17.6988552 18.0776702 0.3788150
-1.270 0.08440 -16.4189833 16.7853874 0.3664041
-1.164 0.12501 -15.1442272 15.4928292 0.3486020
-1.058 0.18425 -13.8780277 14.2006945 0.3226668
-0.953 0.27093 -12.6235613 12.9079530 0.2843917
-0.847 0.40130 -11.3870689 11.6160724 0.2290035
-0.741 0.60128 -10.1767494 10.3229161 0.1461667
-0.635 0.90262 -9.0058496 9.0341286 0.0282790
-0.529 1.34586 -7.8941278 7.7427000 -0.1514278
-0.423 1.96453 -6.8701534 6.4244610 -0.4456924
-0.318 2.69288 -5.9740504 5.1222381 -0.8518123
-0.212 3.29948 -5.2509564 3.9750577 -1.2758988
-0.106 3.60114 -4.7396965 3.1124715 -1.6272250
0.000 3.72614 -4.4597922 2.6000448 -1.8597474
0.106 3.83617 -4.4210642 2.4536219 -1.9674423
0.212 3.77836 -4.6290215 2.6772287 -1.9517928
0.318 3.38194 -5.0794386 3.2824510 -1.7969876
0.423 2.75152 -5.7469836 4.1901133 -1.5568703
0.529 2.08520 -6.5921911 5.2719267 -1.3202644
0.635 1.49917 -7.5726781 6.4716509 -1.1010272
0.741 1.03802 -8.6505366 7.7592502 -0.8912864
0.847 0.70655 -9.7964515 9.0647949 -0.7316567
0.953 0.48117 -10.9882578 10.3551173 -0.6331405
1.058 0.32885 -12.2119262 11.6474087 -0.5645174
1.164 0.22482 -13.4567143 12.9394286 -0.5172857
1.270 0.15329 -14.7165696 14.2320421 -0.4845276
1.376 0.10455 -15.9861375 15.5243590 -0.4617785
1.482 0.07193 -17.2627855 16.8166683 -0.4461172
1.588 0.05017 -18.5439999 18.1092603 -0.4347396
1.693 0.03536 -19.8285226 19.4013390 -0.4271835
1.799 0.02491 -21.1154389 20.6941106 -0.4213282
1.905 0.01744 -22.4037852 21.9860687 -0.4177165
2.011 0.01216 -23.6935632 23.2788996 -0.4146635
2.117 0.00857 -24.9837681 24.5708604 -0.4129076
2.223 0.00613 -26.2749487 25.8636297 -0.4113190
2.328 0.00445 -27.5660984 27.1557050 -0.4103934
2.434 0.00320 -28.8579501 28.4483159 -0.4096342
2.540 0.00226 -30.1496504 29.7405822 -0.4090682
2.646 0.00158 -31.4417749 31.0329829 -0.4087920
2.752 0.00112 -32.7338346 32.3254646 -0.4083700
2.858 0.00082 -34.0260100 33.6176596 -0.4083504
2.963 0.00060 -35.3183297 34.9103241 -0.4080056
3.069 0.00045 -36.6104655 36.2023720 -0.4080935
3.175 0.00031 -37.9029730 37.4951385 -0.4078345
3.281 0.00022 -39.1950608 38.7871373 -0.4079236
3.387 0.00015 -40.4876700 40.0798968 -0.4077731
3.493 0.00012 -41.7797527 41.3719589 -0.4077938
3.598 0.00009 -43.0723676 42.6646028 -0.4077648
3.704 0.00007 -44.3645178 43.9568259 -0.4076919
3.810 0.00005 -45.6570481 45.2492739 -0.4077742
3.916 0.00003 -46.9493365 46.5417151 -0.4076214
4.022 0.00003 -48.2417139 47.8339376 -0.4077763
4.128 0.00002 -49.5341824 49.1265964 -0.4075861
4.233 0.00002 -50.8263807 50.4186246 -0.4077561
4.339 0.00001 -52.1190265 51.7114399 -0.4075866
4.445 0.00001 -53.4110721 53.0033615 -0.4077106
4.551 0.00001 -54.7038416 54.2962240 -0.4076176
4.657 0.00001 -55.9958101 55.5881639 -0.4076461
4.763 0.00001 -57.2886070 56.8809401 -0.4076669
4.868 0.00001 -58.5806074 58.1730324 -0.4075750
4.974 0.00001 -59.8733145 59.4655959 -0.4077186
5.080 0.00000 -61.1654641 60.7579514 -0.4075127
5.186 0.00001 -62.4579711 62.0502139 -0.4077572
5.292 0.00000 -63.7503655 63.3428927 -0.4074727
5.398 0.00000 -65.0425976 64.6348266 -0.4077710
5.503 0.00000 -66.3352848 65.9278216 -0.4074633
5.609 0.00000 -67.6272243 67.2194694 -0.4077549
5.715 0.00000 -68.9201894 68.5127041 -0.4074853
5.821 0.00000 -70.2118842 69.8041717 -0.4077125
5.927 0.00000 -71.5050478 71.0975150 -0.4075327
6.033 0.00000 -72.7097422 72.3371177 -0.3726245
6.138 0.00000 -73.7152283 73.4350123 -0.2802160
6.244 0.00000 -74.4774240 74.3277727 -0.1496514
6.350 0.00000 -74.9588464 74.9588008 -0.0000455
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00048015 -0.00017572 0.00061879
atom 2 type 1 force = 0.00021683 -0.00006316 -0.00033105
atom 3 type 1 force = 0.00026332 0.00023888 -0.00028774
Total force = 0.000457 Total SCF correction = 0.000071
Writing output data file H2O.save
init_run : 3.28s CPU 3.48s WALL ( 1 calls)
electrons : 13.84s CPU 15.99s WALL ( 1 calls)
forces : 2.44s CPU 2.47s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.24s CPU 0.30s WALL ( 1 calls)
potinit : 1.21s CPU 1.26s WALL ( 1 calls)
Called by electrons:
c_bands : 6.14s CPU 7.00s WALL ( 7 calls)
sum_band : 2.07s CPU 2.29s WALL ( 7 calls)
v_of_rho : 4.10s CPU 4.39s WALL ( 8 calls)
newd : 1.03s CPU 1.24s WALL ( 8 calls)
mix_rho : 0.21s CPU 0.24s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.19s CPU 0.20s WALL ( 80 calls)
cegterg : 5.98s CPU 6.78s WALL ( 35 calls)
Called by *egterg:
h_psi : 5.16s CPU 5.89s WALL ( 228 calls)
s_psi : 0.07s CPU 0.08s WALL ( 228 calls)
g_psi : 0.12s CPU 0.11s WALL ( 188 calls)
cdiaghg : 0.07s CPU 0.08s WALL ( 223 calls)
Called by h_psi:
add_vuspsi : 0.08s CPU 0.08s WALL ( 228 calls)
General routines
calbec : 0.17s CPU 0.16s WALL ( 268 calls)
fft : 1.45s CPU 1.64s WALL ( 128 calls)
ffts : 0.04s CPU 0.04s WALL ( 15 calls)
fftw : 4.44s CPU 5.34s WALL ( 2478 calls)
interpolate : 0.23s CPU 0.28s WALL ( 15 calls)
davcio : 0.00s CPU 0.08s WALL ( 115 calls)
Parallel routines
fft_scatter : 1.03s CPU 1.69s WALL ( 2621 calls)
PWSCF : 19.73s CPU 22.49s WALL
This run was terminated on: 15:40:10 28Jan2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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examples/ESM_example/reference/H2O.noesm.out Normal file
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Program PWSCF v.> 4.2 starts on 28Jan2011 at 15:39:30
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 4 processors
R & G space division: proc/pool = 4
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
Waiting for input...
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Planes per process (thick) : nr3 = 120 npp = 30 ncplane = 9216
Planes per process (smooth): nr3s= 80 npps= 20 ncplanes= 4096
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 30 1594 114646 20 796 40538 210 5506
2 30 1591 114645 20 795 40525 212 5508
3 30 1591 114645 20 795 40525 212 5508
4 30 1593 114645 20 795 40525 211 5505
tot 120 6369 458581 80 3181 162113 845 22027
bravais-lattice index = 6
lattice parameter (a_0) = 20.0000 a.u.
unit-cell volume = 9600.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
EXX-fraction = 0.00
Effective Screening Medium Method
=================================
field strength (Ry/a.u.) = 0.00
ESM offset from cell edge (a.u.) = 0.00
grid points for fit at edges = 4
Ordinary Periodic Boundary Conditions
celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 1.200000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.200000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.833333 )
PseudoPot. # 1 for H read from file H.pbe-rrkjus.UPF
MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1061 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
H 1.00 1.00794 H ( 1.00)
O 6.00 55.84700 O ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0000000 0.5000000 0.0000000 )
2 H tau( 2) = ( 0.0431388 0.4310286 0.0430783 )
3 H tau( 3) = ( 0.0366354 0.5764064 0.0359492 )
number of k points= 5 gaussian smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 3) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.2500000
k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.2500000
G cutoff = 2026.4237 ( 458581 G-vectors) FFT grid: ( 96, 96,120)
G cutoff = 1013.2118 ( 162113 G-vectors) smooth grid: ( 64, 64, 80)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.62 Mb ( 5086, 8)
NL pseudopotentials 0.93 Mb ( 5086, 12)
Each V/rho on FFT grid 4.22 Mb ( 276480)
Each G-vector array 0.87 Mb ( 114646)
G-vector shells 0.09 Mb ( 12144)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.48 Mb ( 5086, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 12, 8)
Arrays for rho mixing 33.75 Mb ( 276480, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.001104
starting charge 7.80759, renormalised to 8.00000
negative rho (up, down): 0.113E-02 0.000E+00
Starting wfc are 6 atomic + 2 random wfc
total cpu time spent up to now is 2.70 secs
per-process dynamical memory: 59.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.6
negative rho (up, down): 0.428E-03 0.000E+00
total cpu time spent up to now is 4.80 secs
total energy = -34.06628585 Ry
Harris-Foulkes estimate = -34.57468900 Ry
estimated scf accuracy < 0.66651806 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.33E-03, avg # of iterations = 2.6
negative rho (up, down): 0.994E-02 0.000E+00
total cpu time spent up to now is 6.46 secs
total energy = -34.15524309 Ry
Harris-Foulkes estimate = -34.36529325 Ry
estimated scf accuracy < 0.41456886 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.18E-03, avg # of iterations = 2.0
negative rho (up, down): 0.683E-03 0.000E+00
total cpu time spent up to now is 7.98 secs
total energy = -34.24915261 Ry
Harris-Foulkes estimate = -34.25927334 Ry
estimated scf accuracy < 0.01939045 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.42E-04, avg # of iterations = 5.2
negative rho (up, down): 0.402E-03 0.000E+00
total cpu time spent up to now is 9.95 secs
total energy = -34.25342478 Ry
Harris-Foulkes estimate = -34.25344605 Ry
estimated scf accuracy < 0.00017891 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-06, avg # of iterations = 10.0
negative rho (up, down): 0.324E-03 0.000E+00
total cpu time spent up to now is 12.30 secs
total energy = -34.25346772 Ry
Harris-Foulkes estimate = -34.25345142 Ry
estimated scf accuracy < 0.00000569 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.11E-08, avg # of iterations = 3.8
negative rho (up, down): 0.288E-03 0.000E+00
total cpu time spent up to now is 13.98 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 20303 PWs) bands (ev):
-25.2412 -13.0410 -9.1639 -7.1411 -0.9835 0.2183 0.6361 0.6652
k = 0.2500 0.2500 0.2500 ( 20274 PWs) bands (ev):
-25.2411 -13.0407 -9.1633 -7.1404 -0.9258 0.2278 0.3979 0.5671
k =-0.2500-0.2500 0.2500 ( 20274 PWs) bands (ev):
-25.2412 -13.0406 -9.1634 -7.1407 -0.9258 0.2179 0.4125 0.5765
k =-0.2500 0.2500-0.2500 ( 20274 PWs) bands (ev):
-25.2411 -13.0408 -9.1633 -7.1405 -0.9257 0.2153 0.4123 0.5749
k = 0.2500-0.2500-0.2500 ( 20274 PWs) bands (ev):
-25.2411 -13.0407 -9.1634 -7.1408 -0.9258 0.2208 0.3962 0.5935
the Fermi energy is -4.0688 ev
! total energy = -34.25346798 Ry
Harris-Foulkes estimate = -34.25346865 Ry
estimated scf accuracy < 0.00000071 Ry
The total energy is the sum of the following terms:
one-electron contribution = -65.17662168 Ry
hartree contribution = 34.01469076 Ry
xc contribution = -8.39339369 Ry
ewald contribution = 5.30185662 Ry
smearing contrib. (-TS) = 0.00000000 Ry
ESM Charge and Potential
========================
z (A) rho (e) Avg v_hartree Avg v_local Avg v_hart+v_loc
(eV/A) (eV/A) (eV/A)
==========================================================================
-6.244 0.00000 -12.7096350 12.8920512 0.1824163
-6.138 0.00000 -12.6917138 12.8809262 0.1892124
-6.033 0.00000 -12.6522531 12.8484405 0.1961874
-5.927 0.00000 -12.5912528 12.7942579 0.2030051
-5.821 0.00000 -12.5087129 12.7186576 0.2099446
-5.715 0.00000 -12.4046335 12.6214405 0.2168070
-5.609 0.00000 -12.2790145 12.5027089 0.2236944
-5.503 0.00000 -12.1318560 12.3624663 0.2306103
-5.398 0.00000 -11.9631580 12.2006032 0.2374453
-5.292 0.00000 -11.7729204 12.0173266 0.2444062
-5.186 0.00000 -11.5611432 11.8123485 0.2512053
-5.080 0.00000 -11.3278266 11.5860148 0.2581882
-4.974 0.00001 -11.0729704 11.3379498 0.2649794
-4.868 0.00000 -10.7965747 11.0685279 0.2719532
-4.763 0.00001 -10.4986396 10.7774070 0.2787675
-4.657 0.00001 -10.1791650 10.4648675 0.2857025
-4.551 0.00001 -9.8381509 10.1307155 0.2925646
-4.445 0.00001 -9.4755974 9.7750408 0.2994434
-4.339 0.00001 -9.0915046 9.3978673 0.3063627
-4.233 0.00001 -8.6858727 8.9990569 0.3131843
-4.128 0.00001 -8.2587016 8.5788531 0.3201516
-4.022 0.00001 -7.8099915 8.1369249 0.3269334
-3.916 0.00002 -7.3397425 7.6736652 0.3339227
-3.810 0.00003 -6.8479549 7.1886505 0.3406956
-3.704 0.00004 -6.3346292 6.6823001 0.3476709
-3.598 0.00005 -5.7997660 6.1542347 0.3544687
-3.493 0.00006 -5.2433660 5.6047597 0.3613936
-3.387 0.00008 -4.6654301 5.0336725 0.3682424
-3.281 0.00011 -4.0659594 4.4410514 0.3750921
-3.175 0.00015 -3.4449558 3.8269546 0.3819987
-3.069 0.00023 -2.8024226 3.1911862 0.3887636
-2.963 0.00031 -2.1383643 2.5340694 0.3957051
-2.858 0.00042 -1.4527864 1.8551753 0.4023889
-2.752 0.00056 -0.7456958 1.1550069 0.4093111
-2.646 0.00080 -0.0171023 0.4330267 0.4159244
-2.540 0.00116 0.7329786 -0.3102383 0.4227404
-2.434 0.00168 1.5045235 -1.0752572 0.4292663
-2.328 0.00237 2.2974988 -1.8616646 0.4358342
-2.223 0.00328 3.1118597 -2.6696819 0.4421777
-2.117 0.00457 3.9475465 -3.4992631 0.4482834
-2.011 0.00649 4.8044747 -4.3502594 0.4542153
-1.905 0.00941 5.6825181 -5.2230187 0.4594994
-1.799 0.01364 6.5814861 -6.1170063 0.4644798
-1.693 0.01956 7.5011034 -7.0329134 0.4681900
-1.588 0.02777 8.4409847 -7.9699402 0.4710444
-1.482 0.03967 9.4005916 -8.9289305 0.4716610
-1.376 0.05759 10.3791429 -9.9090758 0.4700671
-1.270 0.08489 11.3754623 -10.9110578 0.4644045
-1.164 0.12561 12.3877638 -11.9344229 0.4533409
-1.058 0.18495 13.4133891 -12.9792862 0.4341029
-0.953 0.27175 14.4484569 -14.0459937 0.4024632
-0.847 0.40221 15.4872724 -15.1335805 0.3536919
-0.741 0.60225 16.5212636 -16.2438985 0.2773651
-0.635 0.90359 17.5373346 -17.3713507 0.1659840
-0.529 1.34672 18.5157941 -18.5231370 -0.0073429
-0.423 1.96515 19.4277994 -19.7230177 -0.2952182
-0.318 2.69315 20.2337110 -20.9287589 -0.6950479
-0.212 3.29945 20.8877944 -22.0006072 -1.1128129
-0.106 3.60098 21.3519608 -22.8098130 -1.4578522
0.000 3.72605 21.6059385 -23.2899987 -1.6840601
0.106 3.83621 21.6406420 -23.4260774 -1.7854354
0.212 3.77840 21.4498945 -23.2133809 -1.7634864
0.318 3.38178 21.0384516 -22.6407994 -1.6023479
0.423 2.75108 20.4313009 -21.7872368 -1.3559359
0.529 2.08452 19.6680802 -20.7810276 -1.1129474
0.635 1.49835 18.7912476 -19.6785961 -0.8873485
0.741 1.03716 17.8384498 -18.5095790 -0.6711292
0.847 0.70571 16.8394642 -17.3444885 -0.5050243
0.953 0.48037 15.8158422 -16.2157722 -0.3999300
1.058 0.32813 14.7823279 -15.1070393 -0.3247114
1.164 0.22418 13.7488921 -14.0197134 -0.2708213
1.270 0.15274 12.7223364 -12.9536971 -0.2313608
1.376 0.10410 11.7073282 -11.9092245 -0.2018963
1.482 0.07155 10.7070469 -10.8864967 -0.1794498
1.588 0.04985 9.7236239 -9.8849411 -0.1613173
1.693 0.03510 8.7584821 -8.9054024 -0.1469202
1.799 0.02470 7.8125890 -7.9468670 -0.1342781
1.905 0.01727 6.8866235 -7.0104187 -0.1237952
2.011 0.01203 5.9810699 -6.0949941 -0.1139242
2.117 0.00846 5.0962699 -5.2015591 -0.1052892
2.223 0.00605 4.2324568 -4.3293067 -0.0968499
2.328 0.00438 3.3897889 -3.4788416 -0.0890527
2.434 0.00314 2.5683757 -2.6497861 -0.0814104
2.540 0.00222 1.7682975 -1.8422847 -0.0739872
2.646 0.00155 0.9896142 -1.0564148 -0.0668006
2.752 0.00109 0.2323694 -0.2919034 -0.0595340
2.858 0.00079 -0.5034070 0.4508195 -0.0525875
2.963 0.00059 -1.2176954 1.1722939 -0.0454015
3.069 0.00043 -1.9104822 1.8719213 -0.0385609
3.175 0.00031 -2.5817573 2.5503065 -0.0314508
3.281 0.00021 -3.2315126 3.2068874 -0.0246252
3.387 0.00015 -3.8597420 3.8421409 -0.0176010
3.493 0.00011 -4.4664413 4.4557085 -0.0107328
3.598 0.00009 -5.0516080 5.0478083 -0.0037997
3.704 0.00007 -5.6152405 5.6183724 0.0031319
3.810 0.00005 -6.1573375 6.1673207 0.0099833
3.916 0.00003 -6.6778978 6.6948676 0.0169698
4.022 0.00002 -7.1769205 7.2006881 0.0237676
4.128 0.00002 -7.6544049 7.6851864 0.0307815
4.233 0.00002 -8.1103508 8.1479151 0.0375643
4.339 0.00001 -8.5447580 8.5893269 0.0445689
4.445 0.00001 -8.9576263 9.0090008 0.0513745
4.551 0.00001 -9.3489555 9.4072929 0.0583374
4.657 0.00001 -9.7187454 9.7839389 0.0651934
4.763 0.00001 -10.0669960 10.1390926 0.0720966
4.868 0.00001 -10.3937072 10.4727198 0.0790126
4.974 0.00001 -10.6988790 10.7847358 0.0858568
5.080 0.00000 -10.9825113 11.0753343 0.0928229
5.186 0.00001 -11.2446042 11.3442310 0.0996267
5.292 0.00000 -11.4851576 11.5917753 0.1066177
5.398 0.00000 -11.7041714 11.8175828 0.1134114
5.503 0.00000 -11.9016458 12.0220410 0.1203952
5.609 0.00000 -12.0775805 12.2047909 0.1272104
5.715 0.00000 -12.2319758 12.3661338 0.1341580
5.821 0.00000 -12.3648315 12.5058498 0.1410183
5.927 0.00000 -12.4761476 12.6240603 0.1479126
6.033 0.00000 -12.5659242 12.7207514 0.1548272
6.138 0.00000 -12.6341612 12.7958297 0.1616685
6.244 0.00000 -12.6808587 12.8494874 0.1686287
6.350 0.00000 -12.7060166 12.8814502 0.1754336
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00003029 -0.00014822 0.00023547
atom 2 type 1 force = -0.00003531 -0.00020621 -0.00013533
atom 3 type 1 force = 0.00000502 0.00035444 -0.00010015
Total force = 0.000368 Total SCF correction = 0.000131
Writing output data file H2O.save
init_run : 2.35s CPU 2.53s WALL ( 1 calls)
electrons : 9.67s CPU 11.39s WALL ( 1 calls)
forces : 0.99s CPU 1.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.21s CPU 0.28s WALL ( 1 calls)
potinit : 0.91s CPU 0.94s WALL ( 1 calls)
Called by electrons:
c_bands : 5.19s CPU 5.91s WALL ( 6 calls)
sum_band : 1.76s CPU 1.96s WALL ( 6 calls)
v_of_rho : 1.45s CPU 1.61s WALL ( 7 calls)
newd : 0.90s CPU 1.08s WALL ( 7 calls)
mix_rho : 0.18s CPU 0.20s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.16s CPU 0.17s WALL ( 70 calls)
cegterg : 5.06s CPU 5.73s WALL ( 30 calls)
Called by *egterg:
h_psi : 4.36s CPU 5.00s WALL ( 186 calls)
s_psi : 0.05s CPU 0.07s WALL ( 186 calls)
g_psi : 0.09s CPU 0.10s WALL ( 151 calls)
cdiaghg : 0.05s CPU 0.07s WALL ( 181 calls)
Called by h_psi:
add_vuspsi : 0.07s CPU 0.07s WALL ( 186 calls)
General routines
calbec : 0.14s CPU 0.14s WALL ( 221 calls)
fft : 1.28s CPU 1.44s WALL ( 111 calls)
ffts : 0.03s CPU 0.04s WALL ( 13 calls)
fftw : 3.62s CPU 4.54s WALL ( 2114 calls)
interpolate : 0.19s CPU 0.24s WALL ( 13 calls)
davcio : 0.00s CPU 0.07s WALL ( 100 calls)
Parallel routines
fft_scatter : 0.90s CPU 1.44s WALL ( 2238 calls)
PWSCF : 13.17s CPU 15.48s WALL
This run was terminated on: 15:39:45 28Jan2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

12
examples/ESM_example/reference/esm_data.sh Executable file
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@ -0,0 +1,12 @@
#!/bin/sh
# Prints the ESM summary data (charge and potentials) to stdout
# Usage: esm_data.sh {pw output filename}
#
# Original version by Brandon Wood and Minoru Otani
#
echo '# z (A) rho (e) Avg v_hartree Avg v_local Avg v_hart+v_loc'
echo '# (eV/A) (eV/A) (eV/A)'
ngrid=`grep 'FFT grid: (' $1 | awk -F ',' '{print $3}' | sed 's/)//'`
let ngrid=$ngrid+5
grep -A${ngrid} 'ESM Charge and Potential' $1 | tail -n${ngrid} | tail -n+6

395
examples/ESM_example/run_example Executable file
View File

@ -0,0 +1,395 @@
#!/bin/sh
###############################################################################
##
## ESM EXAMPLE
##
###############################################################################
# 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
# function to test the exit status of a job
. ../check_failure.sh
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use ESM to calculate Al(111) and H2O"
$ECHO "using the three available sets of boundary conditions."
$ECHO
# set the needed environment variables
. ../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Al.pbe-rrkj.UPF H.pbe-rrkjus.UPF O.pbe-rrkjus.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
wget http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE \
-O $PSEUDO_DIR/$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"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# scf calculation for H2O with no ESM
cat > H2O.noesm.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='H2O',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tprnfor = .TRUE.
/
&system
ibrav = 6, celldm(1) =20.0, celldm(3) = 1.200
nat= 3, ntyp= 2,
ecutwfc = 25.0, ecutrho = 200.0,
occupations='smearing', smearing='gaussian', degauss=0.05,
assume_isolated = 'esm', esm_bc='pbc'
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
H 1.00794 H.pbe-rrkjus.UPF
O 55.847 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS
O 0.000000000 0.500000000 0.000000000 0 0 0
H 0.043138813 0.431028632 0.043078297 0 0 0
H 0.036635422 0.576406407 0.035949164
K_POINTS
2
0.0 0.0 0.0 1.00
0.25 0.25 0.25 1.00
EOF
$ECHO " running the scf calculation for H2O without ESM...\c"
$PW_COMMAND < H2O.noesm.in > H2O.noesm.out
check_failure $?
$ECHO " done"
# scf calculation for H2O with ESM bc1 (vacuum-slab-vacuum)
cat > H2O.bc1.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='H2O',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tprnfor = .TRUE.
/
&system
ibrav = 6, celldm(1) =20.0, celldm(3) = 1.200
nat= 3, ntyp= 2,
ecutwfc = 25.0, ecutrho = 200.0,
occupations='smearing', smearing='gaussian', degauss=0.05,
assume_isolated = 'esm', esm_bc='bc1'
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
H 1.00794 H.pbe-rrkjus.UPF
O 55.847 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS
O 0.000000000 0.500000000 0.000000000 0 0 0
H 0.043138813 0.431028632 0.043078297 0 0 0
H 0.036635422 0.576406407 0.035949164
K_POINTS
2
0.0 0.0 0.0 1.00
0.25 0.25 0.25 1.00
EOF
$ECHO " running the scf calculation for H2O with ESM bc1 (vacuum-slab-vacuum)...\c"
$PW_COMMAND < H2O.bc1.in > H2O.bc1.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# scf calculation for Al(111) with ESM bc2 (metal-slab-metal), no field
cat > Al111.bc2.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='Al111',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tprnfor = .TRUE.
/
&system
ibrav = 0, celldm(1) = 7.653393855,
nat= 7, ntyp= 1,
ecutwfc = 20.0,
nosym=.TRUE.
occupations='smearing', smearing='mp', degauss=0.05
assume_isolated='esm', esm_bc='bc2'
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-rrkj.UPF
CELL_PARAMETERS hexagonal
0.707106781 0.000000000 0.000000000
0.353553390 0.612372436 0.000000000
0.000000000 0.000000000 10.000000000
ATOMIC_POSITIONS angstrom
Al 0.00000 0.00000 -7.01481
Al 0.00000 1.65341 -4.67654
Al 1.43189 0.82670 -2.33827
Al 0.00000 0.00000 0.00000
Al 0.00000 1.65341 2.33827
Al 1.43189 0.82670 4.67654
Al 0.00000 0.00000 7.01481
K_POINTS automatic
8 8 1 0 0 0
EOF
$ECHO " running the scf calculation for Al(111) with ESM bc2 (metal-slab-metal)"
$ECHO " (no applied field)...\c"
$PW_COMMAND < Al111.bc2.in > Al111.bc2.out
check_failure $?
$ECHO " done"
# scf calculation for Al(111) with ESM bc2 (metal-slab-metal), with field
cat > Al111.bc2_efield.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='Al111',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tprnfor = .TRUE.
/
&system
ibrav = 0, celldm(1) = 7.653393855,
nat= 7, ntyp= 1,
ecutwfc = 20.0,
nosym=.TRUE.
occupations='smearing', smearing='mp', degauss=0.05
assume_isolated='esm', esm_bc='bc2', esm_efield=0.00192148511256006
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-rrkj.UPF
CELL_PARAMETERS hexagonal
0.707106781 0.000000000 0.000000000
0.353553390 0.612372436 0.000000000
0.000000000 0.000000000 10.000000000
ATOMIC_POSITIONS angstrom
Al 0.00000 0.00000 -7.01481
Al 0.00000 1.65341 -4.67654
Al 1.43189 0.82670 -2.33827
Al 0.00000 0.00000 0.00000
Al 0.00000 1.65341 2.33827
Al 1.43189 0.82670 4.67654
Al 0.00000 0.00000 7.01481
K_POINTS automatic
8 8 1 0 0 0
EOF
$ECHO " running the scf calculation for Al(111) with ESM bc2 (metal-slab-metal)"
$ECHO " with applied electric field...\c"
$PW_COMMAND < Al111.bc2_efield.in > Al111.bc2_efield.out
check_failure $?
$ECHO " done"
# scf calculation for Al(111) with ESM bc3 (vacuum-slab-metal), uncharged
cat > Al111.bc3.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='Al111',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tprnfor = .TRUE.
/
&system
ibrav = 0, celldm(1) = 7.653393855,
nat= 7, ntyp= 1,
ecutwfc = 20.0,
nosym=.TRUE.
occupations='smearing', smearing='mp', degauss=0.05
assume_isolated='esm', esm_bc='bc3'
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-rrkj.UPF
CELL_PARAMETERS hexagonal
0.707106781 0.000000000 0.000000000
0.353553390 0.612372436 0.000000000
0.000000000 0.000000000 10.000000000
ATOMIC_POSITIONS angstrom
Al 0.00000 0.00000 -7.01481
Al 0.00000 1.65341 -4.67654
Al 1.43189 0.82670 -2.33827
Al 0.00000 0.00000 0.00000
Al 0.00000 1.65341 2.33827
Al 1.43189 0.82670 4.67654
Al 0.00000 0.00000 7.01481
K_POINTS automatic
8 8 1 0 0 0
EOF
$ECHO " running the scf calculation for Al(111) with ESM bc3 (metal-slab-metal)"
$ECHO " (neutrally charged)...\c"
$PW_COMMAND < Al111.bc3.in > Al111.bc3.out
check_failure $?
$ECHO " done"
# scf calculation for Al(111) with ESM bc3 (vacuum-slab-metal), - charged
cat > Al111.bc3_m005.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='Al111',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tprnfor = .TRUE.
/
&system
ibrav = 0, celldm(1) = 7.653393855,
nelec = 21.005,
nat= 7, ntyp= 1,
ecutwfc = 20.0,
nosym=.TRUE.
occupations='smearing', smearing='mp', degauss=0.05
assume_isolated='esm', esm_bc='bc3'
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-rrkj.UPF
CELL_PARAMETERS hexagonal
0.707106781 0.000000000 0.000000000
0.353553390 0.612372436 0.000000000
0.000000000 0.000000000 10.000000000
ATOMIC_POSITIONS angstrom
Al 0.00000 0.00000 -7.01481
Al 0.00000 1.65341 -4.67654
Al 1.43189 0.82670 -2.33827
Al 0.00000 0.00000 0.00000
Al 0.00000 1.65341 2.33827
Al 1.43189 0.82670 4.67654
Al 0.00000 0.00000 7.01481
K_POINTS automatic
8 8 1 0 0 0
EOF
$ECHO " running the scf calculation for Al(111) with ESM bc3 (vacuum-slab-metal)"
$ECHO " (-0.005e charged)...\c"
$PW_COMMAND < Al111.bc3_m005.in > Al111.bc3_m005.out
check_failure $?
$ECHO " done"
# scf calculation for Al(111) with ESM bc3 (vacuum-slab-metal), + charged
cat > Al111.bc3_p005.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='Al111',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tprnfor = .TRUE.
/
&system
ibrav = 0, celldm(1) = 7.653393855,
nelec = 20.995,
nat= 7, ntyp= 1,
ecutwfc = 20.0,
nosym=.TRUE.
occupations='smearing', smearing='mp', degauss=0.05
assume_isolated='esm', esm_bc='bc3'
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-rrkj.UPF
CELL_PARAMETERS hexagonal
0.707106781 0.000000000 0.000000000
0.353553390 0.612372436 0.000000000
0.000000000 0.000000000 10.000000000
ATOMIC_POSITIONS angstrom
Al 0.00000 0.00000 -7.01481
Al 0.00000 1.65341 -4.67654
Al 1.43189 0.82670 -2.33827
Al 0.00000 0.00000 0.00000
Al 0.00000 1.65341 2.33827
Al 1.43189 0.82670 4.67654
Al 0.00000 0.00000 7.01481
K_POINTS automatic
8 8 1 0 0 0
EOF
$ECHO " running the scf calculation for Al(111) with ESM bc3 (vacuum-slab-metal)"
$ECHO " (+0.005e charged)...\c"
$PW_COMMAND < Al111.bc3_p005.in > Al111.bc3_p005.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"

6
examples/README
View File

@ -269,6 +269,12 @@ EXX_example:
calculation of binding energy of o2,co,n2 from calculations in a
12 au cubic box and gamma sampling.
ESM_example:
This example shows how to use the Effective Screening Medium Method (ESM)
in pw.x to calculate the total energy, charge density, force, and
potential of a polarized or charged medium. Calculations are for a water
molecule and an Al(111) electrode.
GIPAW_example:
This example shows how to use gipaw.x to calculate the magnetic susceptibility
and NMR chemical shift of fcc Si, diamond, and of two molecules: CH4 and C2H4.