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NEB and Fourier String dynamics: the quasi-Newton Broyden's second method has 

been fully implemented: it is ~2 times faster than the quick-min optimisation scheme.
It does not make use of the input step ds (the step is automatically upgraded as in the
BFGS method). Still to be tested on difficoult cases (I ask some help from those
who have encountered convergence problems with the previous versions of NEB). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1668 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2005-02-25 14:51:41 +00:00
parent 2f2f8ade41
commit e3510cf3dc
26 changed files with 1600 additions and 2038 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
Modules/input_parameters.f90
View File

@ -950,6 +950,8 @@ MODULE input_parameters
LOGICAL :: use_freezing = .FALSE.
LOGICAL :: fixed_tan = .FALSE.
LOGICAL :: free_energy = .FALSE.
LOGICAL :: write_save = .FALSE.
@ -961,10 +963,11 @@ MODULE input_parameters
! 'damped-dyn' damped molecular dynamics
! 'mol-dyn' constant temperature molecular dynamics
! 'sd' steepest descent
! 'broyden' broyden acceleration
! 'langevin' langevin dynamics
CHARACTER(LEN=80) :: opt_scheme_allowed(5)
DATA opt_scheme_allowed / 'quick-min', 'damped-dyn', &
CHARACTER(LEN=80) :: opt_scheme_allowed(6)
DATA opt_scheme_allowed / 'quick-min', 'damped-dyn', 'broyden', &
'mol-dyn', 'sd', 'langevin' /
REAL (KIND=DP) :: damp = 1.D0
@ -1056,7 +1059,7 @@ MODULE input_parameters
wfc_extrapolation, delta_t, nraise, &
num_of_images, CI_scheme, opt_scheme, first_last_opt, use_multistep, &
reset_vel, write_save, damp, temp_req, ds, k_max, k_min, path_thr, &
init_num_of_images, fixed_tan, use_freezing, &
init_num_of_images, free_energy, fixed_tan, use_freezing, &
trust_radius_max, trust_radius_min, trust_radius_ini, &
trust_radius_end, w_1, w_2, lbfgs_ndim, sic_rloc, &
smd_polm, smd_kwnp, smd_linr, smd_stcd, smd_stcd1, smd_stcd2, &

429
Modules/path_base.f90
View File

@ -7,6 +7,8 @@
!
#include "f_defs.h"
!
!#define NEW_TANGENT
!#define NEW_VEC
#define IPRINT 1
!
!---------------------------------------------------------------------------
@ -50,15 +52,18 @@ MODULE path_base
pes, grad_pes, tangent, error, path_length, &
path_thr, deg_of_freedom, ds, react_coord, &
first_last_opt, reset_vel, llangevin, &
temp_req, use_freezing, tune_load_balance
temp_req, use_freezing, tune_load_balance, &
lbroyden
USE path_variables, ONLY : climbing_ => climbing, &
CI_scheme, vel, grad, elastic_grad, &
norm_grad, k, k_min, k_max, Emax_index, &
vel_zeroed, frozen, pos_old, grad_old, &
lquick_min, ldamped_dyn, lmol_dyn, lbroyden
USE path_variables, ONLY : num_of_modes, pos_av_in, pos_av_fin, &
lquick_min, ldamped_dyn, lmol_dyn
USE path_variables, ONLY : num_of_modes, pos_in_av, pos_fin_av, &
ft_pos, ft_pos_av, Nft, fixed_tan, &
ft_coeff, Nft_smooth, use_multistep
ft_coeff, Nft_smooth, use_multistep, &
free_energy, pos_in_h, pos_fin_h, &
ft_pos_h, av_counter
USE path_formats, ONLY : summary_fmt
USE mp_global, ONLY : nimage
USE io_global, ONLY : meta_ionode
@ -74,8 +79,8 @@ MODULE path_base
! ... specify the calling program
!
! ... local variables
!
INTEGER :: i, j, mode
!
INTEGER :: i
REAL (KIND=DP) :: inter_image_dist, k_ratio
REAL (KIND=DP), ALLOCATABLE :: d_R(:,:), image_spacing(:)
CHARACTER (LEN=20) :: num_of_images_char, nstep_path_char
@ -113,21 +118,32 @@ MODULE path_base
!
END IF
!
IF ( lneb .AND. &
( lquick_min .OR. ldamped_dyn .OR. lmol_dyn ) ) THEN
IF ( lneb ) THEN
!
! ... elastic constants are rescaled here on
! ... the base of the input time step ds ( m = 4 ) :
!
k_ratio = k_min / k_max
!
k_max = ( pi / ds )**2 / 16.D0
IF ( lbroyden ) THEN
!
k_max = ( pi / 2.D0 )**2 / 16.D0
!
ELSE
!
k_max = ( pi / ds )**2 / 16.D0
!
END IF
!
k_min = k_max * k_ratio
!
ELSE IF ( lsmd ) THEN
!
IF ( fixed_tan ) THEN
av_counter = 0
!
IF ( free_energy) THEN
!
fixed_tan = .TRUE.
!
use_multistep = .FALSE.
!
@ -139,7 +155,7 @@ MODULE path_base
!
Nft = ( num_of_images - 1 )
!
Nft_smooth = 1000
Nft_smooth = 50
!
num_of_modes = ( Nft - 1 )
!
@ -184,20 +200,26 @@ MODULE path_base
pes = 0.D0
grad_pes = 0.D0
tangent = 0.D0
!
error = 0.D0
frozen = .FALSE.
vel = 0.D0
vel_zeroed = .FALSE.
grad = 0.D0
norm_grad = 0.D0
pos_old = 0.D0
grad_old = 0.D0
!
frozen = .FALSE.
vel_zeroed = .FALSE.
!
! ... fourier components
!
ft_pos = 0.D0
ft_pos_av = 0.D0
ft_pos_h = 0.D0
!
pos_in_av = 0.D0
pos_fin_av = 0.D0
pos_in_h = 0.D0
pos_fin_h = 0.D0
!
END IF
!
@ -205,16 +227,16 @@ MODULE path_base
! ... or generated from the input images ( restart_mode = "from_scratch" )
! ... It is alway read from file in the case of "free-energy" calculations
!
IF ( fixed_tan .OR. restart_mode == "restart" ) THEN
IF ( free_energy .OR. restart_mode == "restart" ) THEN
!
ALLOCATE( image_spacing( num_of_images - 1 ) )
!
CALL read_restart()
!
IF ( fixed_tan ) THEN
IF ( free_energy ) THEN
!
pos_av_in = pos_(:,1)
pos_av_fin = pos_(:,num_of_images)
pos_in_av = pos_(:,1)
pos_fin_av = pos_(:,num_of_images)
!
END IF
!
@ -346,6 +368,7 @@ MODULE path_base
IMPLICIT NONE
!
REAL (KIND=DP) :: s
INTEGER :: i, j
!
! ... linear interpolation
!
@ -416,12 +439,95 @@ MODULE path_base
!
! ... neb specific routines
!
!-----------------------------------------------------------------------
FUNCTION neb_tangent( index )
!-----------------------------------------------------------------------
!
USE supercell, ONLY : pbc
USE path_variables, ONLY : pos, dim, num_of_images, pes
!
IMPLICIT NONE
!
! ... I/O variables
!
INTEGER, INTENT(IN) :: index
REAL (KIND=DP) :: neb_tangent(dim)
!
! ... local variables
!
INTEGER :: n
REAL (KIND=DP) :: x, pi_n
REAL (KIND=DP) :: V_previous, V_actual, V_next
REAL (KIND=DP) :: abs_next, abs_previous
REAL (KIND=DP) :: delta_V_max, delta_V_min
!
!
! ... NEB definition of the tangent
!
IF ( index == 1 ) THEN
!
neb_tangent = pbc( pos(:,( index + 1 )) - pos(:,index) )
!
RETURN
!
ELSE IF ( index == num_of_images ) THEN
!
neb_tangent = pbc( pos(:,index ) - pos(:,( index - 1 )) )
!
RETURN
!
END IF
!
V_previous = pes( index - 1 )
V_actual = pes( index )
V_next = pes( index + 1 )
!
IF ( ( V_next > V_actual ) .AND. ( V_actual > V_previous ) ) THEN
!
neb_tangent = pbc( pos(:,( index + 1 )) - pos(:,index) )
!
ELSE IF ( ( V_next < V_actual ) .AND. ( V_actual < V_previous ) ) THEN
!
neb_tangent = pbc( pos(:,index) - pos(:,( index - 1 )) )
!
ELSE
!
abs_next = ABS( V_next - V_actual )
abs_previous = ABS( V_previous - V_actual )
!
delta_V_max = MAX( abs_next , abs_previous )
delta_V_min = MIN( abs_next , abs_previous )
!
IF ( V_next > V_previous ) THEN
!
neb_tangent = &
pbc( pos(:,( index + 1 )) - pos(:,index) ) * delta_V_max + &
pbc( pos(:,index) - pos(:,( index - 1 )) ) * delta_V_min
!
ELSE IF ( V_next < V_previous ) THEN
!
neb_tangent = &
pbc( pos(:,( index + 1 )) - pos(:,index) ) * delta_V_min + &
pbc( pos(:,index) - pos(:,( index - 1 )) ) * delta_V_max
!
ELSE
!
neb_tangent = pbc( pos(:,( index + 1 )) - pos(:,( index - 1 )) )
!
END IF
!
END IF
!
RETURN
!
END FUNCTION neb_tangent
!
!------------------------------------------------------------------------
SUBROUTINE elastic_constants()
!------------------------------------------------------------------------
!
USE path_variables, ONLY : pos, num_of_images, Emax, Emin, &
k_max, k_min, k, pes
k_max, k_min, k, pes, dim
!
IMPLICIT NONE
!
@ -431,14 +537,46 @@ MODULE path_base
REAL(KIND=DP) :: delta_E
REAL(KIND=DP) :: k_sum, k_diff
!
REAL(KIND=DP) :: omega( num_of_images ), v1( dim ), v2( dim )
REAL(KIND=DP) :: omega_max
!
delta_E = Emax - Emin
!
k_sum = k_max + k_min
k_diff = k_max - k_min
!
k(:) = k_min
!
#if defined (NEW_VEC)
!
! ... here the curvature is computed
!
omega = 0.D0
!
DO i = 2, num_of_images - 1
!
v1 = ( pos(:,i+1) - pos(:,i) ) / norm( pos(:,i+1) - pos(:,i) )
v2 = ( pos(:,i) - pos(:,i-1) ) / norm( pos(:,i) - pos(:,i-1) )
!
omega(i) = norm( v1 - v2 ) / norm( pos(:,i+1) - pos(:,i-1) )
!
END DO
!
omega_max = MAXVAL( omega )
!
IF ( omega_max > eps32 ) THEN
!
DO i = 1, num_of_images
!
k(i) = 0.5D0 * ( k_sum - k_diff * COS( pi * omega(i) / omega_max ) )
!
END DO
!
END IF
!
#else
!
delta_E = Emax - Emin
!
IF ( delta_E > eps32 ) THEN
!
DO i = 1, num_of_images
@ -450,6 +588,8 @@ MODULE path_base
!
END IF
!
#endif
!
k(:) = 0.5D0 * k(:)
!
RETURN
@ -461,8 +601,9 @@ MODULE path_base
!------------------------------------------------------------------------
!
USE supercell, ONLY : pbc
USE path_variables, ONLY : pos, grad, norm_grad, elastic_grad, grad_pes, &
k, lmol_dyn, num_of_images, climbing, tangent
USE path_variables, ONLY : pos, grad, norm_grad, elastic_grad, &
grad_pes, k, lmol_dyn, num_of_images, &
climbing, tangent
!
IMPLICIT NONE
!
@ -473,7 +614,7 @@ MODULE path_base
!
tangent = 0
!
DO i = 2, ( num_of_images - 1 )
DO i = 1, num_of_images
!
! ... tangent to the path ( normalised )
!
@ -524,78 +665,6 @@ MODULE path_base
!
END SUBROUTINE neb_gradient
!
!-----------------------------------------------------------------------
FUNCTION neb_tangent( index )
!-----------------------------------------------------------------------
!
USE supercell, ONLY : pbc
USE path_variables, ONLY : pos, dim, num_of_modes, num_of_images, &
pes, path_length, path_length_av, ft_pos, &
ft_pos_av, pos_av_in, pos_av_fin, Nft, &
fixed_tan
!
IMPLICIT NONE
!
! ... I/O variables
!
INTEGER, INTENT(IN) :: index
REAL (KIND=DP) :: neb_tangent(dim)
!
! ... local variables
!
INTEGER :: n
REAL (KIND=DP) :: x, pi_n
REAL (KIND=DP) :: V_previous, V_actual, V_next
REAL (KIND=DP) :: abs_next, abs_previous
REAL (KIND=DP) :: delta_V_max, delta_V_min
!
!
! ... NEB definition of the tangent
!
V_previous = pes( index - 1 )
V_actual = pes( index )
V_next = pes( index + 1 )
!
IF ( ( V_next > V_actual ) .AND. ( V_actual > V_previous ) ) THEN
!
neb_tangent = pbc( pos(:,( index + 1 )) - pos(:,index) )
!
ELSE IF ( ( V_next < V_actual ) .AND. ( V_actual < V_previous ) ) THEN
!
neb_tangent = pbc( pos(:,index) - pos(:,( index - 1 )) )
!
ELSE
!
abs_next = ABS( V_next - V_actual )
abs_previous = ABS( V_previous - V_actual )
!
delta_V_max = MAX( abs_next , abs_previous )
delta_V_min = MIN( abs_next , abs_previous )
!
IF ( V_next > V_previous ) THEN
!
neb_tangent = &
pbc( pos(:,( index + 1 )) - pos(:,index) ) * delta_V_max + &
pbc( pos(:,index) - pos(:,( index - 1 )) ) * delta_V_min
!
ELSE IF ( V_next < V_previous ) THEN
!
neb_tangent = &
pbc( pos(:,( index + 1 )) - pos(:,index) ) * delta_V_min + &
pbc( pos(:,index) - pos(:,( index - 1 )) ) * delta_V_max
!
ELSE
!
neb_tangent = pbc( pos(:,( index + 1 )) - pos(:,( index - 1 )) )
!
END IF
!
END IF
!
RETURN
!
END FUNCTION neb_tangent
!
! ... smd specific routines
!
!-----------------------------------------------------------------------
@ -606,7 +675,7 @@ MODULE path_base
USE path_variables, ONLY : istep_path, num_of_images, &
path_thr, Nft, ft_coeff, pos, pes, &
use_multistep, grad_pes, err_max, &
frozen, vel, vel_zeroed
frozen, vel, vel_zeroed, reset_broyden
USE io_global, ONLY : meta_ionode
!
IMPLICIT NONE
@ -659,13 +728,16 @@ MODULE path_base
!
vel(:,N_in:N_fin) = 0.D0
!
frozen(N_in:N_fin) = .FALSE.
frozen(N_in:N_fin) = .FALSE.
!
vel_zeroed(N_in:N_fin) = .FALSE.
!
images_updated = .TRUE.
!
num_of_images = new_num_of_images
!
reset_broyden = .TRUE.
!
END IF
!
END IF
@ -761,10 +833,6 @@ MODULE path_base
!
END DO
!
r_n(:) = pos(:,num_of_images)
!
path_length = path_length + norm( r_n - r_h )
!
DEALLOCATE( r_h )
DEALLOCATE( r_n )
DEALLOCATE( delta_pos)
@ -777,7 +845,7 @@ MODULE path_base
SUBROUTINE to_real_space()
!-----------------------------------------------------------------------
!
USE path_variables, ONLY : num_of_modes, num_of_images, dim, tangent, &
USE path_variables, ONLY : num_of_modes, num_of_images, dim, &
pos, ft_pos, Nft, Nft_smooth, path_length
!
IMPLICIT NONE
@ -799,8 +867,6 @@ MODULE path_base
!
s_image = path_length / DBLE( Nft )
!
CALL the_tangent( image, 0.D0 )
!
r_h(:) = pos(:,1)
!
delta_x = 1.D0 / DBLE( Nft_smooth * Nft )
@ -827,9 +893,7 @@ MODULE path_base
!
pos(:,image) = r_n(:)
!
CALL the_tangent( image, x )
!
s_image = DBLE( image ) * path_length / DBLE( Nft )
s_image = s_image + path_length / DBLE( Nft )
!
END IF
!
@ -839,45 +903,12 @@ MODULE path_base
!
END DO
!
image = num_of_images
!
CALL the_tangent( image, 1.D0 )
!
DEALLOCATE( r_h )
DEALLOCATE( r_n )
DEALLOCATE( delta_pos)
!
RETURN
!
CONTAINS
!
!-------------------------------------------------------------------
SUBROUTINE the_tangent( image, s )
!-------------------------------------------------------------------
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: image
REAL (KIND=DP), INTENT(IN) :: s
!
!
tangent(:,image) = ( pos(:,num_of_images) - pos(:,1) )
!
DO n = 1, num_of_modes
!
pi_n = pi * DBLE( n )
!
tangent(:,image) = tangent(:,image) + &
ft_pos(:,n) * pi_n * COS( pi_n * s )
!
END DO
!
tangent(:,image) = tangent(:,image) / norm( tangent(:,image) )
!
RETURN
!
END SUBROUTINE the_tangent
!
END SUBROUTINE to_real_space
!
!------------------------------------------------------------------------
@ -944,6 +975,91 @@ MODULE path_base
END SUBROUTINE to_reciprocal_space
!
!-----------------------------------------------------------------------
SUBROUTINE smd_tangent( image )
!-----------------------------------------------------------------------
!
USE path_variables, ONLY : pos, ft_pos, pos_in_av, pos_fin_av, &
ft_pos_av, num_of_modes, num_of_images, &
tangent
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: image
INTEGER :: n
REAL (KIND=DP) :: s, pi_n
!
!
s = DBLE( image - 1 ) / DBLE( num_of_images - 1 )
!
#if defined (NEW_TANGENT)
!
tangent(:,image) = ( pos_fin_av - pos_in_av )
!
DO n = 1, num_of_modes
!
pi_n = pi * DBLE( n )
!
tangent(:,image) = tangent(:,image) + &
ft_pos_av(:,n) * pi_n * COS( pi_n * s )
!
END DO
!
#else
!
tangent(:,image) = ( pos(:,num_of_images) - pos(:,1) )
!
DO n = 1, num_of_modes
!
pi_n = pi * DBLE( n )
!
tangent(:,image) = tangent(:,image) + &
ft_pos(:,n) * pi_n * COS( pi_n * s )
!
END DO
!
#endif
!
tangent(:,image) = tangent(:,image) / norm( tangent(:,image) )
!
RETURN
!
END SUBROUTINE smd_tangent
!
!-----------------------------------------------------------------------
SUBROUTINE update_history()
!-----------------------------------------------------------------------
!
USE path_variables, ONLY : istep_path, av_counter, num_of_images, &
pos, ft_pos, pos_in_av, pos_fin_av, &
ft_pos_av, pos_in_h, pos_fin_h, ft_pos_h, &
history_ndim
!
IMPLICIT NONE
!
INTEGER, SAVE :: ipos
!
!
av_counter = MIN( av_counter + 1, history_ndim )
!
ipos = MOD( istep_path, history_ndim ) + 1
!
! ... history update
!
pos_in_h(:,ipos) = pos(:,1)
pos_fin_h(:,ipos) = pos(:,num_of_images)
!
ft_pos_h(:,:,ipos) = ft_pos(:,:)
!
! ... average path
!
pos_in_av = SUM( ARRAY = pos_in_h, DIM = 2 ) / av_counter
pos_fin_av = SUM( ARRAY = pos_fin_h, DIM = 2 ) / av_counter
!
ft_pos_av = SUM( ARRAY = ft_pos_h, DIM = 3 ) / av_counter
!
END SUBROUTINE update_history
!
!-----------------------------------------------------------------------
SUBROUTINE smd_gradient()
!-----------------------------------------------------------------------
!
@ -970,9 +1086,19 @@ MODULE path_base
INTEGER :: i
!
!
IF ( .NOT. fixed_tan ) THEN
!
CALL to_reciprocal_space()
!
CALL update_history()
!
END IF
!
! ... we project pes gradients and gaussian noise
!
DO i = 1, num_of_images
!
CALL smd_tangent( i )
!
IF ( llangevin ) THEN
!
@ -1440,14 +1566,6 @@ MODULE path_base
!
CALL compute_path_length()
!
IF ( fixed_tan .AND. istep_path == 0 ) THEN
!
ft_pos_av = ft_pos
!
path_length_av = path_length
!
END IF
!
! ... back to real space
!
CALL to_real_space()
@ -1569,20 +1687,9 @@ MODULE path_base
!
INTEGER :: image
!
IF ( lbroyden ) THEN
IF ( lbroyden ) THEN
!
IF ( istep_path >= 50 ) THEN
!
lsteep_des = .FALSE.
!
CALL broyden()
!
ELSE
!
lsteep_des = .TRUE.
first_last_opt = .TRUE.
!
END IF
CALL broyden()
!
END IF
!

40
Modules/path_opt_routines.f90
View File

@ -5,7 +5,7 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#define USE_SMART_STEP
!#define USE_SMART_STEP
!#define DEBUG_SMART_STEP
!
!--------------------------------------------------------------------------
@ -97,7 +97,6 @@ MODULE path_opt_routines
!
END SUBROUTINE velocity_Verlet_first_step
!
!
!----------------------------------------------------------------------
SUBROUTINE velocity_Verlet_second_step( index )
!----------------------------------------------------------------------
@ -181,10 +180,10 @@ MODULE path_opt_routines
( s .dot. grad(:,index) ) / ( norm( s ) * norm_grad(index) )
# endif
!
IF ( ABS( y .dot. s ) > eps8 ) THEN
IF ( ( y .dot. s ) > eps8 ) THEN
!
grad(:,index) = 2.D0 * s * &
ABS( ( s .dot. grad(:,index) ) / ( y .dot. s ) )
( s .dot. grad(:,index) ) / ( y .dot. s )
!
END IF
!
@ -217,26 +216,33 @@ MODULE path_opt_routines
!-----------------------------------------------------------------------
!
USE io_files, ONLY : prefix
USE path_variables, ONLY : dim, num_of_images
USE path_variables, ONLY : dim, num_of_images, reset_broyden
!
IMPLICIT NONE
!
REAL (KIND=DP), ALLOCATABLE :: g(:), s(:,:)
INTEGER :: j
INTEGER :: k
REAL (KIND=DP) :: s_norm
LOGICAL :: exists
INTEGER, PARAMETER :: broyden_ndim = 4
REAL (KIND=DP), PARAMETER :: J0 = 4.0D0
REAL (KIND=DP), PARAMETER :: step_max = 1.0D0
INTEGER, PARAMETER :: broyden_ndim = 32
!
!
PRINT *, "BROYDEN"
!
ALLOCATE( g( dim ) )
ALLOCATE( g( dim * num_of_images ) )
ALLOCATE( s( dim * num_of_images, broyden_ndim ) )
!
g(:) = RESHAPE( SOURCE = grad, SHAPE = (/ dim * num_of_images /) )
!
IF ( norm( g ) == 0.D0 ) RETURN
!
! ... open the file containing the old configurations of the path
!
INQUIRE( FILE = TRIM( prefix ) // ".broyden", EXIST = exists )
!
IF ( reset_broyden ) exists = .FALSE.
!
IF ( exists ) THEN
!
OPEN( UNIT = 999, FILE = TRIM( prefix ) // ".broyden" )
@ -254,13 +260,13 @@ MODULE path_opt_routines
!
k = 1
!
reset_broyden = .FALSE.
!
END IF
!
! ... Broyden update
!
g(:) = RESHAPE( SOURCE = grad, SHAPE = (/ dim * num_of_images /) )
!
s(:,k) = - ds * g(:)
s(:,k) = - J0 * g(:)
!
DO j = 1, k - 2
!
@ -280,16 +286,18 @@ MODULE path_opt_routines
!
! ... uphill step : reset history
!
PRINT *, "RESETTING HISTORY"
!
k = 1
!
s = 0.D0
!
s(:,k) = - ds * g(:)
s(:,k) = - J0 * g(:)
!
END IF
!
s_norm = norm( s(:,k) )
!
s(:,k) = s(:,k) / s_norm * MIN( s_norm, step_max )
!
pos = pos + RESHAPE( SOURCE = s(:,k), &
SHAPE = (/ dim, num_of_images /) )
!
@ -312,8 +320,6 @@ MODULE path_opt_routines
!
CLOSE( UNIT = 999 )
!
PRINT *, "BROYDEN COMPLETED"
!
DEALLOCATE( g )
DEALLOCATE( s )
!

30
Modules/path_variables.f90
View File

@ -19,6 +19,8 @@ MODULE path_variables
!
SAVE
!
INTEGER, PARAMETER :: history_ndim = 8
!
! ... "general" variables :
!
LOGICAL :: &
@ -31,6 +33,7 @@ MODULE path_variables
use_multistep, &! .TRUE. if multistep has to be used in smd
! optimization
write_save, &! .TRUE. if the save file has to be written
free_energy, &! .TRUE. for free-energy calculations
fixed_tan, &! if. TRUE. the projection is done using the
! tangent of the average path
use_freezing, &! if .TRUE. images are optimised according
@ -67,6 +70,8 @@ MODULE path_variables
istep_path, &! iteration in the optimization procedure
nstep_path, &! maximum number of iterations
av_counter ! number of steps used to compute averages
LOGICAL :: &
reset_broyden = .FALSE. ! used to reset the broyden subspace
!
! ... "general" real space arrays
!
@ -130,8 +135,10 @@ MODULE path_variables
! ... real space arrays
!
REAL (KIND=DP), ALLOCATABLE :: &
pos_av_in(:), &!
pos_av_fin(:) !
pos_in_av(:), &!
pos_fin_av(:), &!
pos_in_h(:,:), &!
pos_fin_h(:,:) !
REAL (KIND=DP), ALLOCATABLE :: &
pos_star(:,:) !
!
@ -139,7 +146,8 @@ MODULE path_variables
!
REAL (KIND=DP), ALLOCATABLE :: &
ft_pos(:,:), &!
ft_pos_av(:,:) !
ft_pos_av(:,:), &!
ft_pos_h(:,:,:) !
!
! ... Y. Kanai variabiles for combined smd/cp dynamics :
!
@ -209,14 +217,19 @@ MODULE path_variables
!
! ... real space arrays
!
ALLOCATE( pos_av_in( dim ) )
ALLOCATE( pos_av_fin( dim ) )
ALLOCATE( pos_in_av( dim ) )
ALLOCATE( pos_fin_av( dim ) )
!
ALLOCATE( pos_in_h( dim, history_ndim ) )
ALLOCATE( pos_fin_h( dim, history_ndim ) )
!
ALLOCATE( pos_star( dim, 0:( Nft - 1 ) ) )
!
ALLOCATE( ft_pos( dim, ( Nft - 1 ) ) )
ALLOCATE( ft_pos_av( dim, ( Nft - 1 ) ) )
!
ALLOCATE( ft_pos_h( dim, ( Nft - 1 ), history_ndim ) )
!
IF ( llangevin ) THEN
!
ALLOCATE( lang( dim, num_of_images ) )
@ -256,8 +269,11 @@ MODULE path_variables
!
IF ( method == "smd" ) THEN
!
IF ( ALLOCATED( pos_av_in ) ) DEALLOCATE( pos_av_in )
IF ( ALLOCATED( pos_av_fin ) ) DEALLOCATE( pos_av_fin )
IF ( ALLOCATED( pos_in_av ) ) DEALLOCATE( pos_in_av )
IF ( ALLOCATED( pos_fin_av ) ) DEALLOCATE( pos_fin_av )
!
IF ( ALLOCATED( pos_in_h ) ) DEALLOCATE( pos_in_h )
IF ( ALLOCATED( pos_fin_h ) ) DEALLOCATE( pos_fin_h )
!
IF ( ALLOCATED( pos_star ) ) DEALLOCATE( pos_star )
!

2
Modules/read_namelists.f90
View File

@ -374,6 +374,7 @@ MODULE read_namelists_module
init_num_of_images = 3
use_multistep = .FALSE.
fixed_tan = .FALSE.
free_energy = .FALSE.
!
! ... BFGS defaults
!
@ -761,6 +762,7 @@ MODULE read_namelists_module
CALL mp_bcast( use_multistep, ionode_id )
CALL mp_bcast( use_freezing, ionode_id )
CALL mp_bcast( fixed_tan, ionode_id )
CALL mp_bcast( free_energy, ionode_id )
CALL mp_bcast( write_save, ionode_id )
CALL mp_bcast( CI_scheme, ionode_id )
CALL mp_bcast( opt_scheme, ionode_id )

14
PW/input.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2004 PWSCF group
! Copyright (C) 2002-2005 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -130,7 +130,7 @@ SUBROUTINE iosys()
!
USE control_flags, ONLY : twfcollect
!
USE path_variables, ONLY : nstep_path, lsteep_des, lquick_min , &
USE path_variables, ONLY : nstep_path, lsteep_des, lquick_min, lbroyden, &
ldamped_dyn, lmol_dyn, llangevin, &
ds_ => ds, &
write_save_ => write_save, &
@ -139,6 +139,7 @@ SUBROUTINE iosys()
use_multistep_ => use_multistep, &
CI_scheme_ => CI_scheme, &
fixed_tan_ => fixed_tan, &
free_energy_ => free_energy, &
use_freezing_ => use_freezing, &
k_max_ => k_max, &
k_min_ => k_min, &
@ -210,7 +211,7 @@ SUBROUTINE iosys()
num_of_images, path_thr, CI_scheme, opt_scheme, &
reset_vel, use_multistep, first_last_opt, damp, &
init_num_of_images, temp_req, k_max, k_min, ds, &
use_freezing, fixed_tan, &
use_freezing, fixed_tan, free_energy, &
write_save, trust_radius_max, trust_radius_min, &
trust_radius_ini, trust_radius_end, w_1, w_2, &
lbfgs_ndim
@ -669,6 +670,7 @@ SUBROUTINE iosys()
!
lsteep_des = .FALSE.
lquick_min = .FALSE.
lbroyden = .FALSE.
ldamped_dyn = .FALSE.
lmol_dyn = .FALSE.
!
@ -681,6 +683,11 @@ SUBROUTINE iosys()
!
lquick_min = .TRUE.
!
CASE( "broyden" )
!
lbroyden = .TRUE.
use_freezing = .FALSE.
!
CASE( "damped-dyn" )
!
ldamped_dyn = .TRUE.
@ -877,6 +884,7 @@ SUBROUTINE iosys()
init_num_of_images_ = init_num_of_images
use_multistep_ = use_multistep
fixed_tan_ = fixed_tan
free_energy_ = free_energy
!
! ... new BFGS specific
!

183
PW/potinit.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2003 PWSCF group
! Copyright (C) 2001-2005 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -20,52 +20,59 @@ SUBROUTINE potinit()
! ... as a sum of atomic charges, and the corresponding potential
! ... is saved in vr
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE cell_base, ONLY : alat, omega
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE basis, ONLY : startingpot
USE klist, ONLY : nelec
USE lsda_mod, ONLY : lsda, nspin
USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, g, gg
USE gsmooth, ONLY : doublegrid
USE control_flags, ONLY : imix, lscf
USE scf, ONLY : rho, rho_core, vltot, vr, vrs
USE ener, ONLY : ehart, etxc, vtxc
USE ldaU, ONLY : niter_with_fixed_ns
USE ldaU, ONLY : lda_plus_u, Hubbard_lmax, ns, nsnew
USE noncollin_module, ONLY : noncolin, factlist, pointlist, pointnum, mcons,&
i_cons, lambda, vtcon, report
USE io_files, ONLY : prefix, iunocc, input_drho
USE mp, ONLY : mp_bcast
USE mp_global, ONLY : intra_image_comm
USE io_global, ONLY : ionode, ionode_id
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE cell_base, ONLY : alat, omega
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE basis, ONLY : startingpot
USE klist, ONLY : nelec
USE lsda_mod, ONLY : lsda, nspin
USE gvect, ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, g, gg
USE gsmooth, ONLY : doublegrid
USE control_flags, ONLY : imix, lscf
USE scf, ONLY : rho, rho_core, vltot, vr, vrs
USE ener, ONLY : ehart, etxc, vtxc
USE ldaU, ONLY : niter_with_fixed_ns
USE ldaU, ONLY : lda_plus_u, Hubbard_lmax, ns, nsnew
USE noncollin_module, ONLY : noncolin, factlist, pointlist, pointnum, &
mcons, i_cons, lambda, vtcon, report
USE io_files, ONLY : prefix, iunocc, input_drho
USE mp, ONLY : mp_bcast
USE mp_global, ONLY : intra_image_comm
USE io_global, ONLY : ionode, ionode_id
!
IMPLICIT NONE
!
! ... local variables
!
REAL (KIND=DP) :: charge ! the starting charge
REAL (KIND=DP) :: etotefield !
REAL (KIND=DP) :: charge ! the starting charge
REAL (KIND=DP) :: etotefield !
INTEGER :: ios
INTEGER :: ldim ! integer variable for I/O control
INTEGER :: ldim ! integer variable for I/O control
LOGICAL :: exst
!
! ... end of local variables
!
!
IF ( ionode ) THEN
!
IF ( imix >= 0 .AND. lscf ) THEN
!
CALL seqopn( 4, TRIM( prefix )//'.rho', 'UNFORMATTED', exst )
!
ELSE
!
CALL seqopn( 4, TRIM( prefix )//'.pot', 'UNFORMATTED', exst )
!
END IF
!
IF ( exst ) THEN
!
CLOSE( UNIT = 4, STATUS = 'KEEP' )
!
ELSE
!
CLOSE( UNIT = 4, STATUS = 'DELETE' )
!
END IF
!
END IF
@ -88,40 +95,49 @@ SUBROUTINE potinit()
! ... here we compute the potential which correspond to the
! ... initial charge
!
IF (noncolin) THEN
CALL v_of_rho_nc (rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, charge, vr, lambda, vtcon, i_cons, mcons, &
pointlist, pointnum, factlist, nat, ntyp, ityp)
IF ( noncolin ) THEN
!
CALL v_of_rho_nc( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, &
omega, ehart, etxc, vtxc, charge, vr, lambda, &
vtcon, i_cons, mcons, pointlist, pointnum, &
factlist, nat, ntyp, ityp )
!
ELSE
CALL v_of_rho( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, etotefield, charge, vr )
ENDIF
!
CALL v_of_rho( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, etotefield, charge, vr )
!
END IF
!
!
IF ( ABS( charge - nelec ) / charge > 1.D-7 ) THEN
!
WRITE( stdout, &
'(/,5X,"starting charge ",F10.5,", renormalised to ",F10.5)') &
charge, nelec
!
rho = rho / charge * nelec
!
! and compute v_of_rho again
!
IF (noncolin) then
CALL v_of_rho_nc (rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, charge, vr, lambda, vtcon, i_cons, mcons, &
pointlist, pointnum, factlist, nat, ntyp, ityp)
ELSE
CALL v_of_rho( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, etotefield, charge, vr )
ENDIF
!
!
WRITE( stdout, &
'(/,5X,"starting charge ",F10.5,", renormalised to ",F10.5)') &
charge, nelec
!
rho = rho / charge * nelec
!
! ... and compute v_of_rho again
!
IF ( noncolin ) THEN
!
CALL v_of_rho_nc( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3,&
nrxx, nl, ngm, gstart, nspin, g, gg, alat, &
omega, ehart, etxc, vtxc, charge, vr, lambda, &
vtcon, i_cons, mcons, pointlist, pointnum, &
factlist, nat, ntyp, ityp )
!
ELSE
!
CALL v_of_rho( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, etotefield, charge, vr )
!
END IF
!
END IF
!
ELSE
@ -202,39 +218,48 @@ SUBROUTINE potinit()
! ... here we compute the potential which corresponds to the
! ... initial charge
!
IF (noncolin) then
CALL v_of_rho_nc (rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, charge, vr, lambda, vtcon, i_cons, mcons, &
pointlist, pointnum, factlist, nat, ntyp, ityp)
IF ( noncolin ) THEN
!
CALL v_of_rho_nc( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, &
omega, ehart, etxc, vtxc, charge, vr, lambda, &
vtcon, i_cons, mcons, pointlist, pointnum, &
factlist, nat, ntyp, ityp )
!
ELSE
!
CALL v_of_rho( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, etotefield, charge, vr )
ENDIF
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, etotefield, charge, vr )
!
END IF
!
IF ( ABS( charge - nelec ) / charge > 1.D-7 ) THEN
!
WRITE( stdout, &
'(/,5X,"starting charge ",F10.5,", renormalised to ",F10.5)') &
'(/,5X,"starting charge ",F10.5,", renormalised to ",F10.5)') &
charge, nelec
!
rho = rho / charge * nelec
!
!aAnd compute v_of_rho again
! ... and compute v_of_rho again
!
IF (noncolin) then
CALL v_of_rho_nc (rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, charge, vr, lambda, vtcon, i_cons, mcons, &
pointlist, pointnum, factlist, nat, ntyp, ityp)
IF ( noncolin ) THEN
!
CALL v_of_rho_nc( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, &
omega, ehart, etxc, vtxc, charge, vr, lambda, &
vtcon, i_cons, mcons, pointlist, pointnum, &
factlist, nat, ntyp, ityp )
!
ELSE
CALL v_of_rho( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, etotefield, charge, vr )
ENDIF
!
!
CALL v_of_rho( rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
ehart, etxc, vtxc, etotefield, charge, vr )
!
END IF
!
END IF
!
END IF
@ -256,7 +281,7 @@ SUBROUTINE potinit()
!
END IF
!
IF (report.NE.0.AND.noncolin.AND.lscf) CALL report_mag
IF ( report /= 0 .AND. noncolin .AND. lscf ) CALL report_mag()
!
RETURN
!

28
examples/example17/reference/H2+H.axsf
View File

@ -6,36 +6,36 @@
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14
examples/example17/reference/H2+H.dat
View File

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200
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0.7900000000 0.0391793405
0.8000000000 0.0351502083
0.8100000000 0.0314356840
0.8200000000 0.0279701492
0.8300000000 0.0247314018
0.8400000000 0.0217149308
0.8500000000 0.0189162253
0.8600000000 0.0163307741
0.8700000000 0.0139540662
0.8800000000 0.0117815907
0.8900000000 0.0098088366
0.9000000000 0.0080312927
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0.9700000000 0.0006754496
0.9800000000 0.0002971918
0.9900000000 0.0000735452
1.0000000000 -0.0000000012
0.0100000000 0.0000660255
0.0200000000 0.0002683675
0.0300000000 0.0006134242
0.0400000000 0.0011075937
0.0500000000 0.0017572741
0.0600000000 0.0025688636
0.0700000000 0.0035487605
0.0800000000 0.0047033627
0.0900000000 0.0060390685
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0.1200000000 0.0111967892
0.1300000000 0.0133208909
0.1400000000 0.0156580870
0.1500000000 0.0182147757
0.1600000000 0.0209973550
0.1700000000 0.0240122232
0.1800000000 0.0272657784
0.1900000000 0.0307644188
0.2000000000 0.0345156650
0.2100000000 0.0385862877
0.2200000000 0.0429993851
0.2300000000 0.0477366596
0.2400000000 0.0527798135
0.2500000000 0.0581105490
0.2600000000 0.0637105684
0.2700000000 0.0695615738
0.2800000000 0.0756452677
0.2900000000 0.0819433522
0.3000000000 0.0884375296
0.3100000000 0.0951095022
0.3200000000 0.1019409723
0.3300000000 0.1089136420
0.3400000000 0.1160092136
0.3500000000 0.1232093894
0.3600000000 0.1304958718
0.3700000000 0.1378680417
0.3800000000 0.1453093206
0.3900000000 0.1527236578
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0.4200000000 0.1738170648
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0.4400000000 0.1859333780
0.4500000000 0.1911113609
0.4600000000 0.1955708340
0.4700000000 0.1992130020
0.4800000000 0.2019390693
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0.9900000000 0.0000661651
1.0000000000 -0.0000000424

513
examples/example17/reference/H2+H.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.2.1 starts ...
Today is 16Sep2004 at 21:43:35
Today is 25Feb2005 at 15:42: 6
Ultrasoft (Vanderbilt) Pseudopotentials
@ -15,397 +15,282 @@
calculation = neb
restart_mode = from_scratch
CI_scheme = no-CI
minimization_scheme = quick-min
opt_scheme = broyden
num_of_images = 7
nstep = 50
first_last_opt = F
use_freezing = F
fixed_tan = F
reset_vel = F
ds = 1.5000 a.u.
k_max = 0.3000 a.u.
k_min = 0.2000 a.u.
use_multistep = F
ds = 1.0000 a.u.
k_max = 0.1542 a.u.
k_min = 0.1028 a.u.
path_thr = 0.1000 eV / A
initial path length = 4.2553 bohr
initial inter-image distance = 0.7092 bohr
------------------------------ iteration 1 ------------------------------
tcpu = 0.0; self-consistency for image 1
tcpu = 2.0; self-consistency for image 2
tcpu = 4.1; self-consistency for image 3
tcpu = 6.3; self-consistency for image 4
tcpu = 8.5; self-consistency for image 5
tcpu = 10.7; self-consistency for image 6
tcpu = 12.9; self-consistency for image 7
tcpu = 0.0 self-consistency for image 1
tcpu = 2.0 self-consistency for image 2
tcpu = 4.2 self-consistency for image 3
tcpu = 6.8 self-consistency for image 4
tcpu = 9.1 self-consistency for image 5
tcpu = 11.7 self-consistency for image 6
tcpu = 13.9 self-consistency for image 7
activation energy (->) = 1.705781 eV
activation energy (<-) = 1.705781 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.00151643 eV error = 2.4272 eV / A
image: 3 E tot = -48.19411984 eV error = 2.1120 eV / A
image: 4 E tot = -47.79627881 eV error = 1.7083 eV / A
image: 5 E tot = -48.19411984 eV error = 2.1120 eV / A
image: 6 E tot = -49.00151643 eV error = 2.4272 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
1 -49.5020595 0.020439 F
2 -49.0015164 1.811216 F
3 -48.1941199 2.051858 F
4 -47.7962789 1.708707 F
5 -48.1941199 2.051859 F
6 -49.0015164 1.811172 F
7 -49.5020596 0.019669 F
path length = 4.255 bohr
inter-image distance = 0.709 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 14.8; self-consistency for image 2
tcpu = 16.4; self-consistency for image 3
tcpu = 18.1; self-consistency for image 4
tcpu = 19.9; self-consistency for image 5
tcpu = 21.5; self-consistency for image 6
tcpu = 15.9 self-consistency for image 2
tcpu = 17.7 self-consistency for image 3
tcpu = 19.9 self-consistency for image 4
tcpu = 21.9 self-consistency for image 5
tcpu = 24.1 self-consistency for image 6
activation energy (->) = 1.570006 eV
activation energy (<-) = 1.570006 eV
activation energy (->) = 1.463761 eV
activation energy (<-) = 1.463761 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.04616300 eV error = 1.8440 eV / A
image: 3 E tot = -48.32075785 eV error = 2.4326 eV / A
image: 4 E tot = -47.93205348 eV error = 1.7229 eV / A
image: 5 E tot = -48.32075816 eV error = 2.4326 eV / A
image: 6 E tot = -49.04616257 eV error = 1.8440 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.267 bohr
inter-image distance = 0.711 bohr
1 -49.5020595 0.020439 F
2 -49.1489164 1.531285 F
3 -48.4246473 1.954849 F
4 -48.0382983 1.728233 F
5 -48.4246474 1.954847 F
6 -49.1489114 1.531367 F
7 -49.5020596 0.019669 F
path length = 4.296 bohr
inter-image distance = 0.716 bohr
------------------------------ iteration 3 ------------------------------
tcpu = 23.2; self-consistency for image 2
tcpu = 25.0; self-consistency for image 3
tcpu = 27.0; self-consistency for image 4
tcpu = 28.9; self-consistency for image 5
tcpu = 30.9; self-consistency for image 6
tcpu = 26.0 self-consistency for image 2
tcpu = 28.0 self-consistency for image 3
tcpu = 30.2 self-consistency for image 4
tcpu = 32.0 self-consistency for image 5
tcpu = 34.2 self-consistency for image 6
activation energy (->) = 1.295594 eV
activation energy (<-) = 1.295594 eV
activation energy (->) = 0.857268 eV
activation energy (<-) = 0.857268 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.20462891 eV error = 1.3305 eV / A
image: 3 E tot = -48.51694182 eV error = 2.6908 eV / A
image: 4 E tot = -48.20646525 eV error = 1.7251 eV / A
image: 5 E tot = -48.51694226 eV error = 2.6908 eV / A
image: 6 E tot = -49.20462852 eV error = 1.3305 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.357 bohr
inter-image distance = 0.726 bohr
1 -49.5020595 0.020439 F
2 -49.4252609 0.918048 F
3 -48.9423746 1.426985 F
4 -48.6447919 1.610591 F
5 -48.9423748 1.427024 F
6 -49.4252519 0.917867 F
7 -49.5020596 0.019669 F
path length = 4.645 bohr
inter-image distance = 0.774 bohr
------------------------------ iteration 4 ------------------------------
tcpu = 32.7; self-consistency for image 3
tcpu = 35.3; self-consistency for image 4
tcpu = 37.1; self-consistency for image 5
tcpu = 36.2 self-consistency for image 2
tcpu = 38.2 self-consistency for image 3
tcpu = 40.2 self-consistency for image 4
tcpu = 42.4 self-consistency for image 5
tcpu = 44.4 self-consistency for image 6
activation energy (->) = 0.892438 eV
activation energy (<-) = 0.892438 eV
activation energy (->) = 0.338280 eV
activation energy (<-) = 0.338280 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.20462891 eV error = 2.7356 eV / A
image: 3 E tot = -48.91391410 eV error = 3.6100 eV / A
image: 4 E tot = -48.60962116 eV error = 1.6271 eV / A
image: 5 E tot = -48.91391440 eV error = 3.6100 eV / A
image: 6 E tot = -49.20462852 eV error = 2.7356 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.477 bohr
inter-image distance = 0.746 bohr
1 -49.5020595 0.020439 F
2 -49.4056237 1.341699 F
3 -49.3087133 0.971494 F
4 -49.1637798 0.958836 F
5 -49.3087116 0.971349 F
6 -49.4056475 1.340271 F
7 -49.5020596 0.019669 F
path length = 5.201 bohr
inter-image distance = 0.867 bohr
------------------------------ iteration 5 ------------------------------
tcpu = 39.7; self-consistency for image 2
tcpu = 42.1; self-consistency for image 3
tcpu = 44.1; self-consistency for image 5
tcpu = 46.1; self-consistency for image 6
tcpu = 46.6 self-consistency for image 2
tcpu = 48.6 self-consistency for image 3
tcpu = 51.0 self-consistency for image 4
tcpu = 53.4 self-consistency for image 5
tcpu = 55.8 self-consistency for image 6
activation energy (->) = 0.892438 eV
activation energy (<-) = 0.892438 eV
activation energy (->) = 0.284082 eV
activation energy (<-) = 0.284082 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.41108502 eV error = 3.0697 eV / A
image: 3 E tot = -48.95939747 eV error = 3.1155 eV / A
image: 4 E tot = -48.60962116 eV error = 1.6271 eV / A
image: 5 E tot = -48.95939747 eV error = 3.1155 eV / A
image: 6 E tot = -49.41108510 eV error = 3.0697 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.599 bohr
inter-image distance = 0.767 bohr
1 -49.5020595 0.020439 F
2 -49.4645743 0.253174 F
3 -49.3408283 0.723856 F
4 -49.2179771 0.773241 F
5 -49.3408217 0.723715 F
6 -49.4645545 0.253036 F
7 -49.5020596 0.019669 F
path length = 5.162 bohr
inter-image distance = 0.860 bohr
------------------------------ iteration 6 ------------------------------
tcpu = 48.5; self-consistency for image 2
tcpu = 50.4; self-consistency for image 3
tcpu = 52.6; self-consistency for image 4
tcpu = 54.6; self-consistency for image 5
tcpu = 56.8; self-consistency for image 6
tcpu = 57.8 self-consistency for image 2
tcpu = 59.8 self-consistency for image 3
tcpu = 62.2 self-consistency for image 4
tcpu = 64.0 self-consistency for image 5
tcpu = 66.4 self-consistency for image 6
activation energy (->) = 0.438803 eV
activation energy (<-) = 0.438803 eV
activation energy (->) = 0.571307 eV
activation energy (<-) = 0.571307 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.41055977 eV error = 1.9340 eV / A
image: 3 E tot = -49.12086115 eV error = 2.0481 eV / A
image: 4 E tot = -49.06325673 eV error = 1.1874 eV / A
image: 5 E tot = -49.12086112 eV error = 2.0481 eV / A
image: 6 E tot = -49.41055985 eV error = 1.9340 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.771 bohr
inter-image distance = 0.795 bohr
1 -49.5020595 0.020439 F
2 -49.4407717 0.921466 F
3 -48.9307530 4.394915 F
4 -49.0128832 2.122396 F
5 -48.9308488 4.393802 F
6 -49.4407543 0.921182 F
7 -49.5020596 0.019669 F
path length = 5.976 bohr
inter-image distance = 0.996 bohr
------------------------------ iteration 7 ------------------------------
tcpu = 58.6; self-consistency for image 2
tcpu = 60.5; self-consistency for image 3
tcpu = 62.5; self-consistency for image 4
tcpu = 64.5; self-consistency for image 5
tcpu = 66.5; self-consistency for image 6
tcpu = 68.4 self-consistency for image 2
tcpu = 70.3 self-consistency for image 3
tcpu = 72.3 self-consistency for image 4
tcpu = 74.3 self-consistency for image 5
tcpu = 76.3 self-consistency for image 6
activation energy (->) = 0.205328 eV
activation energy (<-) = 0.205328 eV
activation energy (->) = 0.223726 eV
activation energy (<-) = 0.223726 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.44737091 eV error = 1.0840 eV / A
image: 3 E tot = -49.32841544 eV error = 2.2209 eV / A
image: 4 E tot = -49.29673160 eV error = 0.1052 eV / A
image: 5 E tot = -49.32841631 eV error = 2.2210 eV / A
image: 6 E tot = -49.44737106 eV error = 1.0840 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.269 bohr
inter-image distance = 0.878 bohr
1 -49.5020595 0.020439 F
2 -49.4668378 0.111197 F
3 -49.3613357 0.365772 F
4 -49.2783336 0.410820 F
5 -49.3613268 0.365677 F
6 -49.4668230 0.110681 F
7 -49.5020596 0.019669 F
path length = 5.248 bohr
inter-image distance = 0.875 bohr
------------------------------ iteration 8 ------------------------------
tcpu = 68.4; self-consistency for image 3
tcpu = 70.7; self-consistency for image 5
tcpu = 78.2 self-consistency for image 2
tcpu = 79.4 self-consistency for image 3
tcpu = 81.0 self-consistency for image 4
tcpu = 83.1 self-consistency for image 5
tcpu = 84.8 self-consistency for image 6
activation energy (->) = 0.205328 eV
activation energy (<-) = 0.205328 eV
activation energy (->) = 0.209023 eV
activation energy (<-) = 0.209023 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.44737091 eV error = 0.9165 eV / A
image: 3 E tot = -49.36773386 eV error = 0.7814 eV / A
image: 4 E tot = -49.29673160 eV error = 0.1052 eV / A
image: 5 E tot = -49.36773215 eV error = 0.7813 eV / A
image: 6 E tot = -49.44737106 eV error = 0.9165 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.306 bohr
inter-image distance = 0.884 bohr
------------------------------ iteration 9 ------------------------------
tcpu = 73.1; self-consistency for image 2
tcpu = 75.5; self-consistency for image 3
tcpu = 77.5; self-consistency for image 5
tcpu = 79.6; self-consistency for image 6
activation energy (->) = 0.205328 eV
activation energy (<-) = 0.205328 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47077314 eV error = 0.3639 eV / A
image: 3 E tot = -49.36613574 eV error = 0.4984 eV / A
image: 4 E tot = -49.29673160 eV error = 0.1052 eV / A
image: 5 E tot = -49.36613424 eV error = 0.4985 eV / A
image: 6 E tot = -49.47077181 eV error = 0.3638 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.308 bohr
inter-image distance = 0.885 bohr
------------------------------ iteration 10 ------------------------------
tcpu = 82.0; self-consistency for image 2
tcpu = 83.6; self-consistency for image 3
tcpu = 85.0; self-consistency for image 5
tcpu = 86.4; self-consistency for image 6
activation energy (->) = 0.205328 eV
activation energy (<-) = 0.205328 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47087519 eV error = 0.5232 eV / A
image: 3 E tot = -49.36637943 eV error = 0.4675 eV / A
image: 4 E tot = -49.29673160 eV error = 0.1052 eV / A
image: 5 E tot = -49.36637786 eV error = 0.4675 eV / A
image: 6 E tot = -49.47087493 eV error = 0.5231 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
1 -49.5020595 0.020439 F
2 -49.4670780 0.108569 F
3 -49.3665585 0.156478 F
4 -49.2930362 0.210244 F
5 -49.3665473 0.156370 F
6 -49.4670601 0.108054 F
7 -49.5020596 0.019669 F
path length = 5.303 bohr
inter-image distance = 0.884 bohr
------------------------------ iteration 11 ------------------------------
------------------------------ iteration 9 ------------------------------
tcpu = 88.0; self-consistency for image 2
tcpu = 89.5; self-consistency for image 3
tcpu = 91.9; self-consistency for image 5
tcpu = 94.2; self-consistency for image 6
tcpu = 86.0 self-consistency for image 2
tcpu = 87.2 self-consistency for image 3
tcpu = 88.8 self-consistency for image 4
tcpu = 90.5 self-consistency for image 5
tcpu = 92.1 self-consistency for image 6
activation energy (->) = 0.205328 eV
activation energy (<-) = 0.205328 eV
activation energy (->) = 0.204248 eV
activation energy (<-) = 0.204248 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.46936063 eV error = 0.0867 eV / A
image: 3 E tot = -49.37171883 eV error = 0.3532 eV / A
image: 4 E tot = -49.29673160 eV error = 0.1051 eV / A
image: 5 E tot = -49.37171626 eV error = 0.3530 eV / A
image: 6 E tot = -49.46936065 eV error = 0.0866 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.314 bohr
inter-image distance = 0.886 bohr
1 -49.5020595 0.020439 F
2 -49.4681085 0.075438 F
3 -49.3697462 0.035377 F
4 -49.2978118 0.002899 F
5 -49.3697289 0.035453 F
6 -49.4680851 0.074878 F
7 -49.5020596 0.019669 F
------------------------------ iteration 12 ------------------------------
path length = 5.359 bohr
inter-image distance = 0.893 bohr
tcpu = 95.7; self-consistency for image 3
tcpu = 97.5; self-consistency for image 5
---------------------------------------------------------------------------
activation energy (->) = 0.205328 eV
activation energy (<-) = 0.205328 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.46936063 eV error = 0.3460 eV / A
image: 3 E tot = -49.37136024 eV error = 0.6153 eV / A
image: 4 E tot = -49.29673160 eV error = 0.1053 eV / A
image: 5 E tot = -49.37136180 eV error = 0.6151 eV / A
image: 6 E tot = -49.46936065 eV error = 0.3460 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.330 bohr
inter-image distance = 0.888 bohr
------------------------------ iteration 13 ------------------------------
tcpu = 99.4; self-consistency for image 2
tcpu = 101.0; self-consistency for image 3
tcpu = 102.9; self-consistency for image 5
tcpu = 104.9; self-consistency for image 6
activation energy (->) = 0.205328 eV
activation energy (<-) = 0.205328 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.46687777 eV error = 0.3138 eV / A
image: 3 E tot = -49.37198480 eV error = 0.1672 eV / A
image: 4 E tot = -49.29673160 eV error = 0.1051 eV / A
image: 5 E tot = -49.37198517 eV error = 0.1671 eV / A
image: 6 E tot = -49.46687809 eV error = 0.3136 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.324 bohr
inter-image distance = 0.887 bohr
------------------------------ iteration 14 ------------------------------
tcpu = 106.5; self-consistency for image 2
tcpu = 108.5; self-consistency for image 3
tcpu = 109.8; self-consistency for image 5
tcpu = 111.2; self-consistency for image 6
activation energy (->) = 0.205328 eV
activation energy (<-) = 0.205328 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.46808628 eV error = 0.1654 eV / A
image: 3 E tot = -49.37195808 eV error = 0.1835 eV / A
image: 4 E tot = -49.29673160 eV error = 0.1051 eV / A
image: 5 E tot = -49.37195860 eV error = 0.1834 eV / A
image: 6 E tot = -49.46808621 eV error = 0.1653 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.324 bohr
inter-image distance = 0.887 bohr
------------------------------ iteration 15 ------------------------------
tcpu = 113.2; self-consistency for image 2
tcpu = 115.2; self-consistency for image 3
tcpu = 117.5; self-consistency for image 4
tcpu = 119.0; self-consistency for image 5
tcpu = 121.2; self-consistency for image 6
activation energy (->) = 0.204457 eV
activation energy (<-) = 0.204457 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47013664 eV error = 0.1380 eV / A
image: 3 E tot = -49.37300996 eV error = 0.2583 eV / A
image: 4 E tot = -49.29760298 eV error = 0.0452 eV / A
image: 5 E tot = -49.37300972 eV error = 0.2585 eV / A
image: 6 E tot = -49.47013585 eV error = 0.1379 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.302 bohr
inter-image distance = 0.884 bohr
------------------------------ iteration 16 ------------------------------
tcpu = 123.2; self-consistency for image 2
tcpu = 124.6; self-consistency for image 3
tcpu = 126.4; self-consistency for image 5
tcpu = 128.2; self-consistency for image 6
activation energy (->) = 0.204457 eV
activation energy (<-) = 0.204457 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.46924750 eV error = 0.0358 eV / A
image: 3 E tot = -49.37594835 eV error = 0.0721 eV / A
image: 4 E tot = -49.29760298 eV error = 0.0452 eV / A
image: 5 E tot = -49.37594526 eV error = 0.0720 eV / A
image: 6 E tot = -49.46924698 eV error = 0.0358 eV / A
image: 7 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.307 bohr
inter-image distance = 0.884 bohr
neb: convergence achieved in 16 iterations
neb: convergence achieved in 9 iterations
PWSCF : 2m 9.61s CPU time
PWSCF : 1m33.29s CPU time
init_run : 14.92s CPU ( 67 calls, 0.223 s avg)
electrons : 104.46s CPU ( 67 calls, 1.559 s avg)
forces : 2.72s CPU ( 67 calls, 0.041 s avg)
init_run : 10.11s CPU ( 47 calls, 0.215 s avg)
electrons : 76.10s CPU ( 47 calls, 1.619 s avg)
forces : 1.87s CPU ( 47 calls, 0.040 s avg)
electrons : 104.46s CPU ( 67 calls, 1.559 s avg)
c_bands : 8.36s CPU ( 581 calls, 0.014 s avg)
sum_band : 11.36s CPU ( 581 calls, 0.020 s avg)
v_of_rho : 80.86s CPU ( 1279 calls, 0.063 s avg)
newd : 2.26s CPU ( 638 calls, 0.004 s avg)
mix_rho : 6.18s CPU ( 581 calls, 0.011 s avg)
electrons : 76.10s CPU ( 47 calls, 1.619 s avg)
c_bands : 6.23s CPU ( 417 calls, 0.015 s avg)
sum_band : 8.09s CPU ( 417 calls, 0.019 s avg)
v_of_rho : 59.05s CPU ( 924 calls, 0.064 s avg)
newd : 1.58s CPU ( 460 calls, 0.003 s avg)
mix_rho : 4.64s CPU ( 417 calls, 0.011 s avg)
c_bands : 8.36s CPU ( 581 calls, 0.014 s avg)
init_us_2 : 0.32s CPU ( 2472 calls, 0.000 s avg)
cegterg : 7.99s CPU ( 1162 calls, 0.007 s avg)
c_bands : 6.23s CPU ( 417 calls, 0.015 s avg)
init_us_2 : 0.27s CPU ( 1776 calls, 0.000 s avg)
cegterg : 5.93s CPU ( 834 calls, 0.007 s avg)
sum_band : 11.36s CPU ( 581 calls, 0.020 s avg)
becsum : 0.00s CPU ( 1162 calls, 0.000 s avg)
addusdens : 2.42s CPU ( 581 calls, 0.004 s avg)
sum_band : 8.09s CPU ( 417 calls, 0.019 s avg)
becsum : 0.00s CPU ( 834 calls, 0.000 s avg)
addusdens : 1.64s CPU ( 417 calls, 0.004 s avg)
cegterg : 7.99s CPU ( 1162 calls, 0.007 s avg)
h_psi : 5.82s CPU ( 3572 calls, 0.002 s avg)
g_psi : 0.21s CPU ( 2396 calls, 0.000 s avg)
overlap : 0.22s CPU ( 2396 calls, 0.000 s avg)
cdiaghg : 0.78s CPU ( 2410 calls, 0.000 s avg)
update : 0.18s CPU ( 2396 calls, 0.000 s avg)
last : 0.13s CPU ( 1276 calls, 0.000 s avg)
cegterg : 5.93s CPU ( 834 calls, 0.007 s avg)
h_psi : 4.35s CPU ( 2601 calls, 0.002 s avg)
g_psi : 0.17s CPU ( 1753 calls, 0.000 s avg)
overlap : 0.18s CPU ( 1753 calls, 0.000 s avg)
cdiaghg : 0.61s CPU ( 1767 calls, 0.000 s avg)
update : 0.13s CPU ( 1753 calls, 0.000 s avg)
last : 0.09s CPU ( 906 calls, 0.000 s avg)
h_psi : 5.82s CPU ( 3572 calls, 0.002 s avg)
init : 0.03s CPU ( 3572 calls, 0.000 s avg)
add_vuspsi : 0.12s CPU ( 3572 calls, 0.000 s avg)
s_psi : 0.18s CPU ( 3572 calls, 0.000 s avg)
h_psi : 4.35s CPU ( 2601 calls, 0.002 s avg)
init : 0.03s CPU ( 2601 calls, 0.000 s avg)
add_vuspsi : 0.08s CPU ( 2601 calls, 0.000 s avg)
s_psi : 0.10s CPU ( 2601 calls, 0.000 s avg)
General routines
ccalbec : 0.05s CPU ( 1162 calls, 0.000 s avg)
cft3 : 29.66s CPU ( 32707 calls, 0.001 s avg)
cft3s : 7.36s CPU ( 23866 calls, 0.000 s avg)
interpolate : 5.04s CPU ( 2438 calls, 0.002 s avg)
davcio : 0.12s CPU ( 4744 calls, 0.000 s avg)
ccalbec : 0.03s CPU ( 834 calls, 0.000 s avg)
cft3 : 21.29s CPU ( 23601 calls, 0.001 s avg)
cft3s : 5.33s CPU ( 17330 calls, 0.000 s avg)
interpolate : 3.54s CPU ( 1754 calls, 0.002 s avg)
davcio : 0.10s CPU ( 3320 calls, 0.000 s avg)

99
examples/example17/reference/H2+H.path
View File

@ -1,80 +1,43 @@
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28
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16
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0.0300000000 0.0005782681
0.0400000000 0.0010397272
0.0500000000 0.0016428474
0.0600000000 0.0023920143
0.0700000000 0.0032916136
0.0800000000 0.0043460309
0.0900000000 0.0055596519
0.1000000000 0.0069368623
0.1100000000 0.0084820478
0.1200000000 0.0101995940
0.1300000000 0.0120938865
0.1400000000 0.0141693112
0.1500000000 0.0164313791
0.1600000000 0.0189229258
0.1700000000 0.0216690224
0.1800000000 0.0246765144
0.1900000000 0.0279522473
0.2000000000 0.0315030664
0.2100000000 0.0353358173
0.2200000000 0.0394573454
0.2300000000 0.0438744961
0.2400000000 0.0485941150
0.2500000000 0.0536230475
0.2600000000 0.0589681389
0.2700000000 0.0646362349
0.2800000000 0.0706341809
0.2900000000 0.0769651262
0.3000000000 0.0835819298
0.3100000000 0.0904409586
0.3200000000 0.0975071148
0.3300000000 0.1047453004
0.3400000000 0.1121204175
0.3500000000 0.1195973682
0.3600000000 0.1271410545
0.3700000000 0.1347163786
0.3800000000 0.1422882426
0.3900000000 0.1498215484
0.4000000000 0.1572811983
0.4100000000 0.1645937227
0.4200000000 0.1716122940
0.4300000000 0.1782284530
0.4400000000 0.1843350094
0.4500000000 0.1898247732
0.4600000000 0.1945905543
0.4700000000 0.1985251625
0.4800000000 0.2015214079
0.4900000000 0.2034721003
0.5000000000 0.2042700495
0.5100000000 0.2038324436
0.5200000000 0.2022270304
0.5300000000 0.1995555327
0.5400000000 0.1959173968
0.5500000000 0.1914120687
0.5600000000 0.1861389944
0.5700000000 0.1801976202
0.5800000000 0.1736873921
0.5900000000 0.1667077561
0.6000000000 0.1593581585
0.6100000000 0.1517380453
0.6200000000 0.1439468626
0.6300000000 0.1360840565
0.6400000000 0.1282490788
0.6500000000 0.1205390708
0.6600000000 0.1129922693
0.6700000000 0.1056212877
0.6800000000 0.0984387396
0.6900000000 0.0914572385
0.7000000000 0.0846893977
0.7100000000 0.0781478310
0.7200000000 0.0718451517
0.7300000000 0.0657939734
0.7400000000 0.0600069095
0.7500000000 0.0544965736
0.7600000000 0.0492755792
0.7700000000 0.0443565397
0.7800000000 0.0397520687
0.7900000000 0.0354747797
0.8000000000 0.0315372861
0.8100000000 0.0279379114
0.8200000000 0.0246107169
0.8300000000 0.0215384329
0.8400000000 0.0187124785
0.8500000000 0.0161242730
0.8600000000 0.0137652358
0.8700000000 0.0116267860
0.8800000000 0.0097003430
0.8900000000 0.0079773260
0.9000000000 0.0064491543
0.9100000000 0.0051072472
0.9200000000 0.0039430239
0.9300000000 0.0029479038
0.9400000000 0.0021133060
0.9500000000 0.0014306499
0.9600000000 0.0008913547
0.9700000000 0.0004868397
0.9800000000 0.0002085242
0.9900000000 0.0000478274
1.0000000000 -0.0000038314

668
examples/example17/reference/asymmetric_H2+H.out
View File

@ -1,10 +1,11 @@
Program PWSCF v.2.1 starts ...
Today is 16Sep2004 at 21:48:33
Today is 25Feb2005 at 15:45:30
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
@ -17,503 +18,326 @@
calculation = neb
restart_mode = restart
CI_scheme = manual
minimization_scheme = quick-min
opt_scheme = broyden
num_of_images = 8
nstep = 50
first_last_opt = F
reset_vel = T
use_freezing = F
fixed_tan = F
reset_vel = F
use_multistep = F
ds = 1.0000 a.u.
k_max = 0.0750 a.u.
k_min = 0.0500 a.u.
k_max = 0.1542 a.u.
k_min = 0.1028 a.u.
path_thr = 0.0500 eV / A
initial path length = 5.3066 bohr
initial inter-image distance = 0.7581 bohr
initial path length = 5.3431 bohr
initial inter-image distance = 0.7633 bohr
------------------------------ iteration 1 ------------------------------
tcpu = 0.0; self-consistency for image 1
tcpu = 2.1; self-consistency for image 2
tcpu = 4.3; self-consistency for image 3
tcpu = 6.4; self-consistency for image 4
tcpu = 8.7; self-consistency for image 5
tcpu = 10.9; self-consistency for image 6
tcpu = 13.0; self-consistency for image 7
tcpu = 15.2; self-consistency for image 8
tcpu = 0.0 self-consistency for image 1
tcpu = 2.0 self-consistency for image 2
tcpu = 4.2 self-consistency for image 3
tcpu = 6.4 self-consistency for image 4
tcpu = 8.8 self-consistency for image 5
tcpu = 11.1 self-consistency for image 6
tcpu = 13.3 self-consistency for image 7
tcpu = 15.5 self-consistency for image 8
activation energy (->) = 0.187066 eV
activation energy (<-) = 0.187066 eV
activation energy (->) = 0.189271 eV
activation energy (<-) = 0.189275 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0294 eV / A
image: 3 E tot = -49.40571809 eV error = 0.0930 eV / A
image: 4 E tot = -49.31541128 eV error = 0.1252 eV / A
image: 5 E tot = -49.31499330 eV error = 0.2106 eV / A
image: 6 E tot = -49.40574561 eV error = 0.1049 eV / A
image: 7 E tot = -49.47765855 eV error = 0.0296 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.307 bohr
inter-image distance = 0.758 bohr
1 -49.5020951 0.075795 F
2 -49.4779419 0.000771 F
3 -49.4016872 0.016564 F
4 -49.3146921 0.071174 F
5 -49.3128243 0.194279 F
6 -49.4016809 0.067990 F
7 -49.4779339 0.000547 F
8 -49.5020989 0.073773 F
path length = 5.349 bohr
inter-image distance = 0.764 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 17.1; self-consistency for image 4
tcpu = 18.5; self-consistency for image 5
tcpu = 17.5 self-consistency for image 2
tcpu = 18.6 self-consistency for image 3
tcpu = 19.8 self-consistency for image 4
tcpu = 21.8 self-consistency for image 5
tcpu = 24.0 self-consistency for image 6
tcpu = 25.7 self-consistency for image 7
activation energy (->) = 0.187760 eV
activation energy (<-) = 0.187760 eV
activation energy (->) = 0.203847 eV
activation energy (<-) = 0.203851 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0294 eV / A
image: 3 E tot = -49.40571809 eV error = 0.0842 eV / A
image: 4 E tot = -49.31585952 eV error = 0.1174 eV / A
image: 5 E tot = -49.31429980 eV error = 0.2101 eV / A
image: 6 E tot = -49.40574561 eV error = 0.1283 eV / A
image: 7 E tot = -49.47765855 eV error = 0.0296 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.309 bohr
inter-image distance = 0.758 bohr
1 -49.5020951 0.075795 F
2 -49.4779854 0.032946 F
3 -49.3994757 0.267194 F
4 -49.3182563 0.529203 F
5 -49.2982477 0.089671 F
6 -49.3914491 0.418965 F
7 -49.4779643 0.173478 F
8 -49.5020989 0.073773 F
path length = 5.442 bohr
inter-image distance = 0.777 bohr
------------------------------ iteration 3 ------------------------------
tcpu = 19.8; self-consistency for image 4
tcpu = 21.2; self-consistency for image 5
tcpu = 22.7; self-consistency for image 6
tcpu = 26.7 self-consistency for image 2
tcpu = 27.9 self-consistency for image 3
tcpu = 29.5 self-consistency for image 4
tcpu = 31.5 self-consistency for image 5
tcpu = 33.3 self-consistency for image 6
tcpu = 35.3 self-consistency for image 7
activation energy (->) = 0.188863 eV
activation energy (<-) = 0.188863 eV
activation energy (->) = 0.202318 eV
activation energy (<-) = 0.202322 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0293 eV / A
image: 3 E tot = -49.40571809 eV error = 0.0667 eV / A
image: 4 E tot = -49.31657354 eV error = 0.1049 eV / A
image: 5 E tot = -49.31319645 eV error = 0.2065 eV / A
image: 6 E tot = -49.40525360 eV error = 0.1453 eV / A
image: 7 E tot = -49.47765855 eV error = 0.0320 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.311 bohr
inter-image distance = 0.759 bohr
1 -49.5020951 0.075795 F
2 -49.4780987 0.084179 F
3 -49.4022643 0.232462 F
4 -49.3232240 0.250221 F
5 -49.2997773 0.053510 F
6 -49.3892773 0.214485 F
7 -49.4773179 0.174190 F
8 -49.5020989 0.073773 F
path length = 5.416 bohr
inter-image distance = 0.774 bohr
------------------------------ iteration 4 ------------------------------
tcpu = 23.7; self-consistency for image 4
tcpu = 25.1; self-consistency for image 5
tcpu = 26.9; self-consistency for image 6
tcpu = 36.5 self-consistency for image 2
tcpu = 37.6 self-consistency for image 3
tcpu = 39.4 self-consistency for image 4
tcpu = 41.3 self-consistency for image 5
tcpu = 42.8 self-consistency for image 6
tcpu = 44.6 self-consistency for image 7
activation energy (->) = 0.190308 eV
activation energy (<-) = 0.190308 eV
activation energy (->) = 0.203219 eV
activation energy (<-) = 0.203223 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0292 eV / A
image: 3 E tot = -49.40571809 eV error = 0.0401 eV / A
image: 4 E tot = -49.31753194 eV error = 0.0919 eV / A
image: 5 E tot = -49.31175145 eV error = 0.1974 eV / A
image: 6 E tot = -49.40435973 eV error = 0.1546 eV / A
image: 7 E tot = -49.47765855 eV error = 0.0533 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.313 bohr
inter-image distance = 0.759 bohr
1 -49.5020951 0.075795 F
2 -49.4785255 0.133384 F
3 -49.4052042 0.224118 F
4 -49.3270907 0.180894 F
5 -49.2988759 0.048676 F
6 -49.3851967 0.158511 F
7 -49.4763283 0.169727 F
8 -49.5020989 0.073773 F
path length = 5.425 bohr
inter-image distance = 0.775 bohr
------------------------------ iteration 5 ------------------------------
tcpu = 28.3; self-consistency for image 5
tcpu = 29.9; self-consistency for image 6
tcpu = 46.5 self-consistency for image 2
tcpu = 48.3 self-consistency for image 3
tcpu = 50.2 self-consistency for image 4
tcpu = 52.2 self-consistency for image 5
tcpu = 53.8 self-consistency for image 6
tcpu = 55.7 self-consistency for image 7
activation energy (->) = 0.192013 eV
activation energy (<-) = 0.192013 eV
activation energy (->) = 0.204296 eV
activation energy (<-) = 0.204300 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0291 eV / A
image: 3 E tot = -49.40571809 eV error = 0.0399 eV / A
image: 4 E tot = -49.31753194 eV error = 0.1490 eV / A
image: 5 E tot = -49.31004652 eV error = 0.1819 eV / A
image: 6 E tot = -49.40304930 eV error = 0.1508 eV / A
image: 7 E tot = -49.47765855 eV error = 0.0852 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.315 bohr
inter-image distance = 0.759 bohr
1 -49.5020951 0.075795 F
2 -49.4811703 0.227591 F
3 -49.4176728 0.101832 F
4 -49.3386395 0.064036 F
5 -49.2977988 0.026953 F
6 -49.3725684 0.047057 F
7 -49.4716832 0.033419 F
8 -49.5020989 0.073773 F
path length = 5.453 bohr
inter-image distance = 0.779 bohr
------------------------------ iteration 6 ------------------------------
tcpu = 31.3; self-consistency for image 4
tcpu = 32.8; self-consistency for image 5
tcpu = 34.7; self-consistency for image 6
tcpu = 57.3 self-consistency for image 2
tcpu = 58.7 self-consistency for image 3
tcpu = 60.0 self-consistency for image 4
tcpu = 61.4 self-consistency for image 5
tcpu = 62.6 self-consistency for image 6
tcpu = 63.8 self-consistency for image 7
activation energy (->) = 0.193941 eV
activation energy (<-) = 0.193940 eV
activation energy (->) = 0.204292 eV
activation energy (<-) = 0.204295 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0289 eV / A
image: 3 E tot = -49.40571809 eV error = 0.0062 eV / A
image: 4 E tot = -49.31891077 eV error = 0.1774 eV / A
image: 5 E tot = -49.30811913 eV error = 0.1631 eV / A
image: 6 E tot = -49.40135141 eV error = 0.1292 eV / A
image: 7 E tot = -49.47765855 eV error = 0.1271 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.318 bohr
inter-image distance = 0.760 bohr
1 -49.5020951 0.075795 F
2 -49.4823121 0.161243 F
3 -49.4196554 0.077023 F
4 -49.3395682 0.049786 F
5 -49.2978035 0.017917 F
6 -49.3720611 0.028158 F
7 -49.4711114 0.014988 F
8 -49.5020989 0.073773 F
path length = 5.461 bohr
inter-image distance = 0.780 bohr
------------------------------ iteration 7 ------------------------------
tcpu = 36.0; self-consistency for image 4
tcpu = 37.5; self-consistency for image 5
tcpu = 39.3; self-consistency for image 6
tcpu = 40.6; self-consistency for image 7
tcpu = 65.2 self-consistency for image 2
tcpu = 66.8 self-consistency for image 3
tcpu = 68.9 self-consistency for image 4
tcpu = 70.6 self-consistency for image 5
tcpu = 72.5 self-consistency for image 6
tcpu = 73.9 self-consistency for image 7
activation energy (->) = 0.195964 eV
activation energy (<-) = 0.195964 eV
activation energy (->) = 0.204338 eV
activation energy (<-) = 0.204342 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0288 eV / A
image: 3 E tot = -49.40571809 eV error = 0.0528 eV / A
image: 4 E tot = -49.32076307 eV error = 0.1949 eV / A
image: 5 E tot = -49.30609579 eV error = 0.1397 eV / A
image: 6 E tot = -49.39934371 eV error = 0.1026 eV / A
image: 7 E tot = -49.47751691 eV error = 0.1623 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.321 bohr
inter-image distance = 0.760 bohr
1 -49.5020951 0.075795 F
2 -49.4868460 0.065542 F
3 -49.4292420 0.019640 F
4 -49.3454899 0.048775 F
5 -49.2977574 0.035575 F
6 -49.3686717 0.053596 F
7 -49.4691954 0.147475 F
8 -49.5020989 0.073773 F
path length = 5.503 bohr
inter-image distance = 0.786 bohr
------------------------------ iteration 8 ------------------------------
tcpu = 41.7; self-consistency for image 4
tcpu = 43.4; self-consistency for image 5
tcpu = 45.2; self-consistency for image 6
tcpu = 46.5; self-consistency for image 7
tcpu = 75.8 self-consistency for image 2
tcpu = 77.6 self-consistency for image 3
tcpu = 79.4 self-consistency for image 4
tcpu = 81.0 self-consistency for image 5
tcpu = 82.5 self-consistency for image 6
tcpu = 84.5 self-consistency for image 7
activation energy (->) = 0.198009 eV
activation energy (<-) = 0.198009 eV
activation energy (->) = 0.204284 eV
activation energy (<-) = 0.204287 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0287 eV / A
image: 3 E tot = -49.40571809 eV error = 0.1210 eV / A
image: 4 E tot = -49.32313766 eV error = 0.1936 eV / A
image: 5 E tot = -49.30405075 eV error = 0.1147 eV / A
image: 6 E tot = -49.39707398 eV error = 0.0738 eV / A
image: 7 E tot = -49.47719422 eV error = 0.1854 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.324 bohr
inter-image distance = 0.761 bohr
1 -49.5020951 0.075795 F
2 -49.4844347 0.052448 F
3 -49.4239086 0.036591 F
4 -49.3418436 0.018452 F
5 -49.2978114 0.012629 F
6 -49.3716322 0.037157 F
7 -49.4708210 0.056634 F
8 -49.5020989 0.073773 F
path length = 5.479 bohr
inter-image distance = 0.783 bohr
------------------------------ iteration 9 ------------------------------
tcpu = 47.8; self-consistency for image 3
tcpu = 48.8; self-consistency for image 4
tcpu = 50.5; self-consistency for image 5
tcpu = 52.1; self-consistency for image 7
tcpu = 86.4 self-consistency for image 2
tcpu = 88.1 self-consistency for image 3
tcpu = 89.3 self-consistency for image 4
tcpu = 90.3 self-consistency for image 5
tcpu = 91.1 self-consistency for image 6
tcpu = 92.4 self-consistency for image 7
activation energy (->) = 0.199950 eV
activation energy (<-) = 0.199950 eV
activation energy (->) = 0.204284 eV
activation energy (<-) = 0.204287 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0282 eV / A
image: 3 E tot = -49.40589395 eV error = 0.1972 eV / A
image: 4 E tot = -49.32605211 eV error = 0.1723 eV / A
image: 5 E tot = -49.30210940 eV error = 0.0902 eV / A
image: 6 E tot = -49.39707398 eV error = 0.1695 eV / A
image: 7 E tot = -49.47665590 eV error = 0.1273 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.325 bohr
inter-image distance = 0.761 bohr
1 -49.5020951 0.075795 F
2 -49.4848809 0.032487 F
3 -49.4247963 0.027521 F
4 -49.3422826 0.012873 F
5 -49.2978115 0.013684 F
6 -49.3719928 0.032194 F
7 -49.4710623 0.054936 F
8 -49.5020989 0.073773 F
path length = 5.487 bohr
inter-image distance = 0.784 bohr
------------------------------ iteration 10 ------------------------------
tcpu = 53.5; self-consistency for image 3
tcpu = 54.8; self-consistency for image 4
tcpu = 56.5; self-consistency for image 6
tcpu = 57.9; self-consistency for image 7
tcpu = 93.6 self-consistency for image 2
tcpu = 95.5 self-consistency for image 3
tcpu = 97.3 self-consistency for image 4
tcpu = 98.6 self-consistency for image 5
tcpu = 99.9 self-consistency for image 6
tcpu = 101.4 self-consistency for image 7
activation energy (->) = 0.199950 eV
activation energy (<-) = 0.199950 eV
activation energy (->) = 0.204261 eV
activation energy (<-) = 0.204265 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0268 eV / A
image: 3 E tot = -49.40657957 eV error = 0.2613 eV / A
image: 4 E tot = -49.32946660 eV error = 0.0475 eV / A
image: 5 E tot = -49.30210940 eV error = 0.0900 eV / A
image: 6 E tot = -49.39426977 eV error = 0.0822 eV / A
image: 7 E tot = -49.47596143 eV error = 0.1266 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 5.324 bohr
inter-image distance = 0.761 bohr
1 -49.5020951 0.075795 F
2 -49.4861272 0.007129 F
3 -49.4274658 0.003578 F
4 -49.3435529 0.010012 F
5 -49.2978338 0.014989 F
6 -49.3736800 0.017036 F
7 -49.4722075 0.037398 F
8 -49.5020989 0.073773 F
------------------------------ iteration 11 ------------------------------
path length = 5.518 bohr
inter-image distance = 0.788 bohr
tcpu = 59.3; self-consistency for image 3
---------------------------------------------------------------------------
activation energy (->) = 0.199950 eV
activation energy (<-) = 0.199950 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.0532 eV / A
image: 3 E tot = -49.40792869 eV error = 0.1939 eV / A
image: 4 E tot = -49.32946660 eV error = 0.0533 eV / A
image: 5 E tot = -49.30210940 eV error = 0.0900 eV / A
image: 6 E tot = -49.39426977 eV error = 0.0822 eV / A
image: 7 E tot = -49.47596143 eV error = 0.1266 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.324 bohr
inter-image distance = 0.761 bohr
------------------------------ iteration 12 ------------------------------
tcpu = 60.8; self-consistency for image 3
tcpu = 62.1; self-consistency for image 7
activation energy (->) = 0.199950 eV
activation energy (<-) = 0.199950 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47764743 eV error = 0.1019 eV / A
image: 3 E tot = -49.40975152 eV error = 0.1003 eV / A
image: 4 E tot = -49.32946660 eV error = 0.0914 eV / A
image: 5 E tot = -49.30210940 eV error = 0.0900 eV / A
image: 6 E tot = -49.39426977 eV error = 0.1207 eV / A
image: 7 E tot = -49.47510577 eV error = 0.0403 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.324 bohr
inter-image distance = 0.761 bohr
------------------------------ iteration 13 ------------------------------
tcpu = 63.6; self-consistency for image 2
tcpu = 64.7; self-consistency for image 3
tcpu = 66.2; self-consistency for image 4
tcpu = 67.6; self-consistency for image 5
tcpu = 69.3; self-consistency for image 6
activation energy (->) = 0.201660 eV
activation energy (<-) = 0.201660 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47775410 eV error = 0.1444 eV / A
image: 3 E tot = -49.41177242 eV error = 0.0933 eV / A
image: 4 E tot = -49.33264206 eV error = 0.0580 eV / A
image: 5 E tot = -49.30039963 eV error = 0.0655 eV / A
image: 6 E tot = -49.39140650 eV error = 0.0545 eV / A
image: 7 E tot = -49.47510577 eV error = 0.1148 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.321 bohr
inter-image distance = 0.760 bohr
------------------------------ iteration 14 ------------------------------
tcpu = 70.7; self-consistency for image 2
tcpu = 72.1; self-consistency for image 3
tcpu = 73.4; self-consistency for image 7
activation energy (->) = 0.201660 eV
activation energy (<-) = 0.201660 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47801254 eV error = 0.1770 eV / A
image: 3 E tot = -49.41401193 eV error = 0.0173 eV / A
image: 4 E tot = -49.33264206 eV error = 0.1067 eV / A
image: 5 E tot = -49.30039963 eV error = 0.0655 eV / A
image: 6 E tot = -49.39140650 eV error = 0.0996 eV / A
image: 7 E tot = -49.47408940 eV error = 0.0149 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.321 bohr
inter-image distance = 0.760 bohr
------------------------------ iteration 15 ------------------------------
tcpu = 74.8; self-consistency for image 2
tcpu = 76.4; self-consistency for image 4
tcpu = 78.2; self-consistency for image 6
activation energy (->) = 0.201660 eV
activation energy (<-) = 0.201660 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47844985 eV error = 0.1326 eV / A
image: 3 E tot = -49.41401193 eV error = 0.0918 eV / A
image: 4 E tot = -49.33585973 eV error = 0.0596 eV / A
image: 5 E tot = -49.30039963 eV error = 0.0666 eV / A
image: 6 E tot = -49.38812358 eV error = 0.0496 eV / A
image: 7 E tot = -49.47408940 eV error = 0.0971 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.324 bohr
inter-image distance = 0.761 bohr
------------------------------ iteration 16 ------------------------------
tcpu = 79.7; self-consistency for image 2
tcpu = 81.2; self-consistency for image 3
tcpu = 82.7; self-consistency for image 5
tcpu = 84.1; self-consistency for image 7
activation energy (->) = 0.203004 eV
activation energy (<-) = 0.203004 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47901376 eV error = 0.1368 eV / A
image: 3 E tot = -49.41644273 eV error = 0.0108 eV / A
image: 4 E tot = -49.33585973 eV error = 0.1698 eV / A
image: 5 E tot = -49.29905553 eV error = 0.0445 eV / A
image: 6 E tot = -49.38812358 eV error = 0.1025 eV / A
image: 7 E tot = -49.47291945 eV error = 0.0155 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.324 bohr
inter-image distance = 0.761 bohr
------------------------------ iteration 17 ------------------------------
tcpu = 85.6; self-consistency for image 2
tcpu = 87.1; self-consistency for image 4
tcpu = 88.8; self-consistency for image 6
activation energy (->) = 0.203004 eV
activation energy (<-) = 0.203004 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47970053 eV error = 0.0577 eV / A
image: 3 E tot = -49.41644273 eV error = 0.1272 eV / A
image: 4 E tot = -49.33934238 eV error = 0.0483 eV / A
image: 5 E tot = -49.29905553 eV error = 0.0443 eV / A
image: 6 E tot = -49.38478294 eV error = 0.0599 eV / A
image: 7 E tot = -49.47291945 eV error = 0.0720 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.325 bohr
inter-image distance = 0.761 bohr
------------------------------ iteration 18 ------------------------------
tcpu = 90.2; self-consistency for image 3
tcpu = 91.5; self-consistency for image 7
activation energy (->) = 0.203004 eV
activation energy (<-) = 0.203004 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.47970053 eV error = 0.1324 eV / A
image: 3 E tot = -49.41914999 eV error = 0.0193 eV / A
image: 4 E tot = -49.33934238 eV error = 0.0762 eV / A
image: 5 E tot = -49.29905553 eV error = 0.0443 eV / A
image: 6 E tot = -49.38478294 eV error = 0.0147 eV / A
image: 7 E tot = -49.47162208 eV error = 0.0486 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.325 bohr
inter-image distance = 0.761 bohr
------------------------------ iteration 19 ------------------------------
tcpu = 93.0; self-consistency for image 2
tcpu = 94.4; self-consistency for image 4
activation energy (->) = 0.203004 eV
activation energy (<-) = 0.203004 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.48049936 eV error = 0.0403 eV / A
image: 3 E tot = -49.41914999 eV error = 0.1152 eV / A
image: 4 E tot = -49.34215379 eV error = 0.1018 eV / A
image: 5 E tot = -49.29905553 eV error = 0.0434 eV / A
image: 6 E tot = -49.38478294 eV error = 0.0147 eV / A
image: 7 E tot = -49.47162208 eV error = 0.0486 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.320 bohr
inter-image distance = 0.760 bohr
------------------------------ iteration 20 ------------------------------
tcpu = 95.9; self-consistency for image 3
tcpu = 97.3; self-consistency for image 4
activation energy (->) = 0.203004 eV
activation energy (<-) = 0.203004 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.48049936 eV error = 0.1211 eV / A
image: 3 E tot = -49.42205926 eV error = 0.0954 eV / A
image: 4 E tot = -49.34061620 eV error = 0.0660 eV / A
image: 5 E tot = -49.29905553 eV error = 0.0439 eV / A
image: 6 E tot = -49.38478294 eV error = 0.0147 eV / A
image: 7 E tot = -49.47162208 eV error = 0.0486 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.322 bohr
inter-image distance = 0.760 bohr
------------------------------ iteration 21 ------------------------------
tcpu = 99.1; self-consistency for image 2
tcpu = 100.5; self-consistency for image 3
tcpu = 102.3; self-consistency for image 4
activation energy (->) = 0.203004 eV
activation energy (<-) = 0.203004 eV
image: 1 E tot = -49.50205964 eV error = 0.0175 eV / A
image: 2 E tot = -49.48139197 eV error = 0.0209 eV / A
image: 3 E tot = -49.42074414 eV error = 0.0313 eV / A
image: 4 E tot = -49.34068003 eV error = 0.0312 eV / A
image: 5 E tot = -49.29905553 eV error = 0.0439 eV / A
image: 6 E tot = -49.38478294 eV error = 0.0147 eV / A
image: 7 E tot = -49.47162208 eV error = 0.0486 eV / A
image: 8 E tot = -49.50205955 eV error = 0.0185 eV / A
path length = 5.322 bohr
inter-image distance = 0.760 bohr
neb: convergence achieved in 21 iterations
neb: convergence achieved in 10 iterations
PWSCF : 1m43.11s CPU time
PWSCF : 1m43.18s CPU time
init_run : 14.87s CPU ( 67 calls, 0.222 s avg)
electrons : 78.14s CPU ( 67 calls, 1.166 s avg)
forces : 2.70s CPU ( 67 calls, 0.040 s avg)
init_run : 13.18s CPU ( 62 calls, 0.213 s avg)
electrons : 80.49s CPU ( 62 calls, 1.298 s avg)
forces : 2.49s CPU ( 62 calls, 0.040 s avg)
electrons : 78.14s CPU ( 67 calls, 1.166 s avg)
c_bands : 6.06s CPU ( 448 calls, 0.014 s avg)
sum_band : 8.68s CPU ( 448 calls, 0.019 s avg)
v_of_rho : 62.78s CPU ( 997 calls, 0.063 s avg)
newd : 1.71s CPU ( 490 calls, 0.003 s avg)
mix_rho : 4.27s CPU ( 448 calls, 0.010 s avg)
electrons : 80.49s CPU ( 62 calls, 1.298 s avg)
c_bands : 6.49s CPU ( 459 calls, 0.014 s avg)
sum_band : 8.87s CPU ( 459 calls, 0.019 s avg)
v_of_rho : 64.24s CPU ( 1007 calls, 0.064 s avg)
newd : 1.68s CPU ( 486 calls, 0.003 s avg)
mix_rho : 4.58s CPU ( 459 calls, 0.010 s avg)
c_bands : 6.06s CPU ( 448 calls, 0.014 s avg)
init_us_2 : 0.24s CPU ( 1942 calls, 0.000 s avg)
cegterg : 5.79s CPU ( 896 calls, 0.006 s avg)
c_bands : 6.49s CPU ( 459 calls, 0.014 s avg)
init_us_2 : 0.26s CPU ( 1976 calls, 0.000 s avg)
cegterg : 6.17s CPU ( 918 calls, 0.007 s avg)
sum_band : 8.68s CPU ( 448 calls, 0.019 s avg)
becsum : 0.00s CPU ( 896 calls, 0.000 s avg)
addusdens : 1.86s CPU ( 448 calls, 0.004 s avg)
sum_band : 8.87s CPU ( 459 calls, 0.019 s avg)
becsum : 0.00s CPU ( 918 calls, 0.000 s avg)
addusdens : 1.79s CPU ( 459 calls, 0.004 s avg)
cegterg : 5.79s CPU ( 896 calls, 0.006 s avg)
h_psi : 4.30s CPU ( 2557 calls, 0.002 s avg)
g_psi : 0.14s CPU ( 1645 calls, 0.000 s avg)
overlap : 0.16s CPU ( 1645 calls, 0.000 s avg)
cdiaghg : 0.56s CPU ( 1661 calls, 0.000 s avg)
update : 0.11s CPU ( 1645 calls, 0.000 s avg)
last : 0.06s CPU ( 912 calls, 0.000 s avg)
cegterg : 6.17s CPU ( 918 calls, 0.007 s avg)
h_psi : 4.55s CPU ( 2699 calls, 0.002 s avg)
g_psi : 0.18s CPU ( 1765 calls, 0.000 s avg)
overlap : 0.18s CPU ( 1765 calls, 0.000 s avg)
cdiaghg : 0.55s CPU ( 1781 calls, 0.000 s avg)
update : 0.13s CPU ( 1765 calls, 0.000 s avg)
last : 0.08s CPU ( 935 calls, 0.000 s avg)
h_psi : 4.30s CPU ( 2557 calls, 0.002 s avg)
init : 0.03s CPU ( 2557 calls, 0.000 s avg)
add_vuspsi : 0.08s CPU ( 2557 calls, 0.000 s avg)
s_psi : 0.12s CPU ( 2557 calls, 0.000 s avg)
h_psi : 4.55s CPU ( 2699 calls, 0.002 s avg)
init : 0.04s CPU ( 2699 calls, 0.000 s avg)
add_vuspsi : 0.07s CPU ( 2699 calls, 0.000 s avg)
s_psi : 0.16s CPU ( 2699 calls, 0.000 s avg)
General routines
ccalbec : 0.03s CPU ( 896 calls, 0.000 s avg)
cft3 : 23.05s CPU ( 25383 calls, 0.001 s avg)
cft3s : 5.43s CPU ( 17796 calls, 0.000 s avg)
interpolate : 3.84s CPU ( 1876 calls, 0.002 s avg)
davcio : 0.09s CPU ( 3910 calls, 0.000 s avg)
ccalbec : 0.03s CPU ( 918 calls, 0.000 s avg)
cft3 : 23.02s CPU ( 25624 calls, 0.001 s avg)
cft3s : 5.70s CPU ( 18460 calls, 0.000 s avg)
interpolate : 3.79s CPU ( 1890 calls, 0.002 s avg)
davcio : 0.09s CPU ( 3866 calls, 0.000 s avg)

112
examples/example17/reference/asymmetric_H2+H.path
View File

@ -1,90 +1,48 @@
RESTART INFORMATION
21
10
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0.07500000
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NUMBER OF IMAGES
8
ENERGIES, POSITIONS AND GRADIENTS
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32
examples/example17/reference/asymmetric_H2+H.xyz
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32
examples/example17/reference/symmetric_H2+H.axsf
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H 0.8567038203 0.0000000000 0.0000000000 -0.0019486846 0.0000000000 0.0000000000
H 0.8608797038 0.0000000000 0.0000000000 -0.0035347784 0.0000000000 0.0000000000
PRIMCOORD 4
3 1
H -1.1944910792 0.0000000000 0.0000000000 -0.0040022021 0.0000000000 0.0000000000
H -1.1897380308 0.0000000000 0.0000000000 -0.0041690129 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 0.9594262051 0.0000000000 0.0000000000 -0.0077154018 0.0000000000 0.0000000000
H 0.9600971222 0.0000000000 0.0000000000 -0.0070736512 0.0000000000 0.0000000000
PRIMCOORD 5
3 1
H -0.9595241828 0.0000000000 0.0000000000 0.0077354092 0.0000000000 0.0000000000
H -0.9601264912 0.0000000000 0.0000000000 0.0070828199 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 1.1944472137 0.0000000000 0.0000000000 0.0039891150 0.0000000000 0.0000000000
H 1.1897473087 0.0000000000 0.0000000000 0.0041645096 0.0000000000 0.0000000000
PRIMCOORD 6
3 1
H -0.8567123558 0.0000000000 0.0000000000 0.0019644962 0.0000000000 0.0000000000
H -0.8608833149 0.0000000000 0.0000000000 0.0035355997 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 1.5420180706 0.0000000000 0.0000000000 0.0087884603 0.0000000000 0.0000000000
H 1.5262280950 0.0000000000 0.0000000000 0.0087185033 0.0000000000 0.0000000000
PRIMCOORD 7
3 1
H -0.8301904526 0.0000000000 0.0000000000 -0.0009052097 0.0000000000 0.0000000000
H -0.8313869474 0.0000000000 0.0000000000 0.0001354697 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 1.9442980936 0.0000000000 0.0000000000 0.0038680969 0.0000000000 0.0000000000
H 1.9469610308 0.0000000000 0.0000000000 0.0037986773 0.0000000000 0.0000000000
PRIMCOORD 8
3 1
H -0.8243343408 0.0000000000 0.0000000000 -0.0002402437 0.0000000000 0.0000000000
H -0.8275334068 0.0000000000 0.0000000000 -0.0002608083 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 2.4165926535 0.0000000000 0.0000000000 0.0006801911 0.0000000000 0.0000000000
H 2.4256425029 0.0000000000 0.0000000000 0.0007378016 0.0000000000 0.0000000000

16
examples/example17/reference/symmetric_H2+H.dat
View File

@ -1,8 +1,8 @@
0.0000000000 0.0000000000 0.0185255962
0.1682399072 0.0244067588 0.0325484399
0.3118091029 0.0962041958 0.1013939114
0.4408160145 0.1868080080 0.1310774157
0.5591613166 0.1868334291 0.1325029661
0.6882347841 0.0961747990 0.1028641977
0.8318001278 0.0243954960 0.0328204303
1.0000000000 -0.0000000016 0.0185093596
0.0000000000 0.0000000000 0.0204390343
0.1693358226 0.0240989954 0.0043522950
0.3185210877 0.1002522909 0.0204035955
0.4426014704 0.1874715995 0.0396842683
0.5574562562 0.1874762046 0.0398189561
0.6815292726 0.1002573980 0.0203643667
0.8306970487 0.0241060977 0.0045583620
1.0000000000 -0.0000000189 0.0200767994

200
examples/example17/reference/symmetric_H2+H.int
View File

@ -1,101 +1,101 @@
0.0000000000 0.0000000000
0.0100000000 0.0000860046
0.0200000000 0.0003440749
0.0300000000 0.0007742960
0.0400000000 0.0013767530
0.0500000000 0.0021515307
0.0600000000 0.0030987143
0.0700000000 0.0042183886
0.0800000000 0.0055106388
0.0900000000 0.0069755498
0.1000000000 0.0086132066
0.1100000000 0.0104236943
0.1200000000 0.0124070978
0.1300000000 0.0145635022
0.1400000000 0.0168929924
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0.1600000000 0.0220715704
0.1700000000 0.0249231564
0.1800000000 0.0280458797
0.1900000000 0.0314848079
0.2000000000 0.0352332104
0.2100000000 0.0392843564
0.2200000000 0.0436315152
0.2300000000 0.0482679560
0.2400000000 0.0531869483
0.2500000000 0.0583817612
0.2600000000 0.0638456640
0.2700000000 0.0695719261
0.2800000000 0.0755538166
0.2900000000 0.0817846050
0.3000000000 0.0882575604
0.3100000000 0.0949659522
0.3200000000 0.1018769479
0.3300000000 0.1089202026
0.3400000000 0.1160639471
0.3500000000 0.1232775550
0.3600000000 0.1305304000
0.3700000000 0.1377918559
0.3800000000 0.1450312963
0.3900000000 0.1522180948
0.4000000000 0.1593216252
0.4100000000 0.1663112611
0.4200000000 0.1731563763
0.4300000000 0.1798263443
0.4400000000 0.1862905390
0.4500000000 0.1921724041
0.4600000000 0.1969883008
0.4700000000 0.2007351528
0.4800000000 0.2034126483
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0.6700000000 0.1089224277
0.6800000000 0.1018785455
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0.7000000000 0.0882566908
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0.7900000000 0.0392829647
0.8000000000 0.0352323267
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0.8400000000 0.0220725472
0.8500000000 0.0193972024
0.8600000000 0.0168949430
0.8700000000 0.0145657026
0.8800000000 0.0124094144
0.8900000000 0.0104260120
0.9000000000 0.0086154287
0.9100000000 0.0069775980
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0.9300000000 0.0042199278
0.9400000000 0.0030999552
0.9500000000 0.0021524687
0.9600000000 0.0013774018
0.9700000000 0.0007746879
0.9800000000 0.0003442605
0.9900000000 0.0000860528
1.0000000000 -0.0000000016
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0.0200000000 0.0003203851
0.0300000000 0.0007232449
0.0400000000 0.0012899973
0.0500000000 0.0020222278
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0.0700000000 0.0039894662
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0.2200000000 0.0427539898
0.2300000000 0.0473322293
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0.2500000000 0.0573568117
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0.2800000000 0.0745300310
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0.3000000000 0.0873766976
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0.3200000000 0.1013185729
0.3300000000 0.1085735716
0.3400000000 0.1158865270
0.3500000000 0.1232286561
0.3600000000 0.1305711759
0.3700000000 0.1378853035
0.3800000000 0.1451422560
0.3900000000 0.1523132502
0.4000000000 0.1593695034
0.4100000000 0.1662822325
0.4200000000 0.1730226545
0.4300000000 0.1795619866
0.4400000000 0.1858714456
0.4500000000 0.1917056749
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0.4800000000 0.2029014058
0.4900000000 0.2045034381
0.5000000000 0.2050403017
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0.5200000000 0.2029179716
0.5300000000 0.2002585022
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0.5500000000 0.1917422655
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0.6600000000 0.1159286287
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0.6800000000 0.1013600595
0.6900000000 0.0942526160
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0.7100000000 0.0808518691
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0.7300000000 0.0685573399
0.7400000000 0.0628305553
0.7500000000 0.0573871030
0.7600000000 0.0522292425
0.7700000000 0.0473592330
0.7800000000 0.0427793339
0.7900000000 0.0384918046
0.8000000000 0.0344989043
0.8100000000 0.0308028924
0.8200000000 0.0274060282
0.8300000000 0.0243105710
0.8400000000 0.0214672604
0.8500000000 0.0188087260
0.8600000000 0.0163331087
0.8700000000 0.0140388357
0.8800000000 0.0119243341
0.8900000000 0.0099880312
0.9000000000 0.0082283542
0.9100000000 0.0066437301
0.9200000000 0.0052325862
0.9300000000 0.0039933496
0.9400000000 0.0029244475
0.9500000000 0.0020243071
0.9600000000 0.0012913555
0.9700000000 0.0007240200
0.9800000000 0.0003207276
0.9900000000 0.0000799056
1.0000000000 -0.0000000189

590
examples/example17/reference/symmetric_H2+H.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.2.1 starts ...
Today is 16Sep2004 at 21:45:46
Today is 25Feb2005 at 15:43:43
Ultrasoft (Vanderbilt) Pseudopotentials
@ -15,466 +15,274 @@
calculation = neb
restart_mode = from_scratch
CI_scheme = no-CI
minimization_scheme = quick-min
opt_scheme = broyden
num_of_images = 8
nstep = 50
first_last_opt = F
use_freezing = F
fixed_tan = F
reset_vel = F
ds = 1.5000 a.u.
k_max = 0.3000 a.u.
k_min = 0.2000 a.u.
use_multistep = F
ds = 1.0000 a.u.
k_max = 0.1542 a.u.
k_min = 0.1028 a.u.
path_thr = 0.2000 eV / A
initial path length = 4.2553 bohr
initial inter-image distance = 0.6079 bohr
------------------------------ iteration 1 ------------------------------
tcpu = 0.0; self-consistency for image 1
tcpu = 1.9; self-consistency for image 2
tcpu = 4.0; self-consistency for image 3
tcpu = 6.3; self-consistency for image 4
tcpu = 8.8; self-consistency for image 5
tcpu = 11.3; self-consistency for image 6
tcpu = 13.6; self-consistency for image 7
tcpu = 15.7; self-consistency for image 8
tcpu = 0.0 self-consistency for image 1
tcpu = 2.0 self-consistency for image 2
tcpu = 4.2 self-consistency for image 3
tcpu = 6.8 self-consistency for image 4
tcpu = 9.1 self-consistency for image 5
tcpu = 11.5 self-consistency for image 6
tcpu = 14.1 self-consistency for image 7
tcpu = 16.2 self-consistency for image 8
activation energy (->) = 1.627038 eV
activation energy (<-) = 1.627038 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.11057761 eV error = 2.1455 eV / A
image: 3 E tot = -48.41331998 eV error = 2.1121 eV / A
image: 4 E tot = -47.87502109 eV error = 1.7987 eV / A
image: 5 E tot = -47.87502111 eV error = 1.7989 eV / A
image: 6 E tot = -48.41331998 eV error = 2.1121 eV / A
image: 7 E tot = -49.11057761 eV error = 2.1455 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
1 -49.5020595 0.020439 F
2 -49.1105776 1.633013 F
3 -48.4133200 2.017149 F
4 -47.8750211 1.807058 F
5 -47.8750211 1.807052 F
6 -48.4133200 2.017219 F
7 -49.1105776 1.633103 F
8 -49.5020595 0.020077 F
path length = 4.255 bohr
inter-image distance = 0.608 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 17.6; self-consistency for image 2
tcpu = 19.2; self-consistency for image 3
tcpu = 20.9; self-consistency for image 4
tcpu = 22.7; self-consistency for image 5
tcpu = 24.5; self-consistency for image 6
tcpu = 26.2; self-consistency for image 7
tcpu = 18.2 self-consistency for image 2
tcpu = 20.1 self-consistency for image 3
tcpu = 21.9 self-consistency for image 4
tcpu = 24.3 self-consistency for image 5
tcpu = 26.7 self-consistency for image 6
tcpu = 28.5 self-consistency for image 7
activation energy (->) = 1.488985 eV
activation energy (<-) = 1.488985 eV
activation energy (->) = 1.381895 eV
activation energy (<-) = 1.381895 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.15587612 eV error = 1.7085 eV / A
image: 3 E tot = -48.53358664 eV error = 2.3236 eV / A
image: 4 E tot = -48.01307451 eV error = 1.9767 eV / A
image: 5 E tot = -48.01308631 eV error = 1.9767 eV / A
image: 6 E tot = -48.53358545 eV error = 2.3236 eV / A
image: 7 E tot = -49.15587598 eV error = 1.7085 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.268 bohr
inter-image distance = 0.610 bohr
1 -49.5020595 0.020439 F
2 -49.2424471 1.346350 F
3 -48.6364528 1.892263 F
4 -48.1201651 1.837895 F
5 -48.1201642 1.837895 F
6 -48.6364626 1.892274 F
7 -49.2424562 1.346361 F
8 -49.5020595 0.020077 F
path length = 4.298 bohr
inter-image distance = 0.614 bohr
------------------------------ iteration 3 ------------------------------
tcpu = 27.8; self-consistency for image 2
tcpu = 29.6; self-consistency for image 3
tcpu = 31.5; self-consistency for image 4
tcpu = 33.7; self-consistency for image 5
tcpu = 36.0; self-consistency for image 6
tcpu = 37.9; self-consistency for image 7
tcpu = 30.3 self-consistency for image 2
tcpu = 32.4 self-consistency for image 3
tcpu = 34.0 self-consistency for image 4
tcpu = 36.2 self-consistency for image 5
tcpu = 38.5 self-consistency for image 6
tcpu = 40.1 self-consistency for image 7
activation energy (->) = 1.224799 eV
activation energy (<-) = 1.224799 eV
activation energy (->) = 0.828186 eV
activation energy (<-) = 0.828186 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.29011483 eV error = 1.2956 eV / A
image: 3 E tot = -48.72252861 eV error = 2.0071 eV / A
image: 4 E tot = -48.27726081 eV error = 1.8724 eV / A
image: 5 E tot = -48.27727505 eV error = 1.8727 eV / A
image: 6 E tot = -48.72254003 eV error = 2.0066 eV / A
image: 7 E tot = -49.29011364 eV error = 1.2958 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.361 bohr
inter-image distance = 0.623 bohr
1 -49.5020595 0.020439 F
2 -49.4562279 0.736119 F
3 -49.0778714 1.349556 F
4 -48.6738733 1.682849 F
5 -48.6738732 1.682866 F
6 -49.0778692 1.349538 F
7 -49.4562265 0.736008 F
8 -49.5020595 0.020077 F
path length = 4.625 bohr
inter-image distance = 0.661 bohr
------------------------------ iteration 4 ------------------------------
tcpu = 39.7; self-consistency for image 2
tcpu = 41.5; self-consistency for image 3
tcpu = 43.9; self-consistency for image 4
tcpu = 45.9; self-consistency for image 5
tcpu = 47.9; self-consistency for image 6
tcpu = 50.3; self-consistency for image 7
tcpu = 42.2 self-consistency for image 2
tcpu = 44.3 self-consistency for image 3
tcpu = 46.7 self-consistency for image 4
tcpu = 49.2 self-consistency for image 5
tcpu = 51.6 self-consistency for image 6
tcpu = 54.0 self-consistency for image 7
activation energy (->) = 0.833097 eV
activation energy (<-) = 0.833097 eV
activation energy (->) = 0.629901 eV
activation energy (<-) = 0.629901 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.45516891 eV error = 1.6719 eV / A
image: 3 E tot = -49.10562935 eV error = 2.8888 eV / A
image: 4 E tot = -48.66896294 eV error = 2.9591 eV / A
image: 5 E tot = -48.66905290 eV error = 2.9575 eV / A
image: 6 E tot = -49.10561988 eV error = 2.8862 eV / A
image: 7 E tot = -49.45517807 eV error = 1.6707 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.627 bohr
inter-image distance = 0.661 bohr
1 -49.5020595 0.020439 F
2 -49.4767682 0.354327 F
3 -49.2120060 1.266682 F
4 -48.8721596 1.482130 F
5 -48.8721589 1.482140 F
6 -49.2120034 1.266654 F
7 -49.4767649 0.354276 F
8 -49.5020595 0.020077 F
path length = 4.760 bohr
inter-image distance = 0.680 bohr
------------------------------ iteration 5 ------------------------------
tcpu = 52.1; self-consistency for image 2
tcpu = 54.5; self-consistency for image 3
tcpu = 56.7; self-consistency for image 4
tcpu = 60.6; self-consistency for image 5
tcpu = 64.8; self-consistency for image 6
tcpu = 67.0; self-consistency for image 7
tcpu = 56.1 self-consistency for image 2
tcpu = 57.9 self-consistency for image 3
tcpu = 60.1 self-consistency for image 4
tcpu = 62.5 self-consistency for image 5
tcpu = 64.8 self-consistency for image 6
tcpu = 67.0 self-consistency for image 7
activation energy (->) = 0.415846 eV
activation energy (<-) = 0.415846 eV
activation energy (->) = 0.212489 eV
activation energy (<-) = 0.212489 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47918555 eV error = 1.8250 eV / A
image: 3 E tot = -49.12814081 eV error = 3.7711 eV / A
image: 4 E tot = -49.08621396 eV error = 5.2507 eV / A
image: 5 E tot = -49.08650941 eV error = 5.2451 eV / A
image: 6 E tot = -49.12841601 eV error = 3.7726 eV / A
image: 7 E tot = -49.47917353 eV error = 1.8259 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.863 bohr
inter-image distance = 0.695 bohr
1 -49.5020595 0.020439 F
2 -49.4699474 0.762482 F
3 -49.3915625 0.559246 F
4 -49.2895711 0.657442 F
5 -49.2895702 0.657192 F
6 -49.3915621 0.559072 F
7 -49.4699522 0.762177 F
8 -49.5020595 0.020077 F
path length = 5.301 bohr
inter-image distance = 0.757 bohr
------------------------------ iteration 6 ------------------------------
tcpu = 69.3; self-consistency for image 3
tcpu = 71.7; self-consistency for image 4
tcpu = 73.9; self-consistency for image 5
tcpu = 76.1; self-consistency for image 6
tcpu = 68.8 self-consistency for image 2
tcpu = 70.8 self-consistency for image 3
tcpu = 72.3 self-consistency for image 4
tcpu = 74.6 self-consistency for image 5
tcpu = 76.8 self-consistency for image 6
tcpu = 78.3 self-consistency for image 7
activation energy (->) = 0.596061 eV
activation energy (<-) = 0.596061 eV
activation energy (->) = 0.198433 eV
activation energy (<-) = 0.198433 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47918555 eV error = 1.1392 eV / A
image: 3 E tot = -49.11365955 eV error = 2.8409 eV / A
image: 4 E tot = -48.90608686 eV error = 3.2165 eV / A
image: 5 E tot = -48.90599862 eV error = 3.2162 eV / A
image: 6 E tot = -49.11377725 eV error = 2.8405 eV / A
image: 7 E tot = -49.47917353 eV error = 1.1397 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.789 bohr
inter-image distance = 0.684 bohr
1 -49.5020595 0.020439 F
2 -49.4788624 0.120422 F
3 -49.4006265 0.145512 F
4 -49.3036323 0.414560 F
5 -49.3036261 0.414219 F
6 -49.4006232 0.145479 F
7 -49.4788575 0.120635 F
8 -49.5020595 0.020077 F
path length = 5.293 bohr
inter-image distance = 0.756 bohr
------------------------------ iteration 7 ------------------------------
tcpu = 78.5; self-consistency for image 3
tcpu = 80.7; self-consistency for image 4
tcpu = 82.5; self-consistency for image 5
tcpu = 84.3; self-consistency for image 6
tcpu = 80.3 self-consistency for image 2
tcpu = 82.2 self-consistency for image 3
tcpu = 83.9 self-consistency for image 4
tcpu = 85.7 self-consistency for image 5
tcpu = 87.6 self-consistency for image 6
tcpu = 89.3 self-consistency for image 7
activation energy (->) = 0.553351 eV
activation energy (<-) = 0.553351 eV
activation energy (->) = 0.188424 eV
activation energy (<-) = 0.188424 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47918555 eV error = 0.6407 eV / A
image: 3 E tot = -49.30748410 eV error = 1.7415 eV / A
image: 4 E tot = -48.94881155 eV error = 2.4730 eV / A
image: 5 E tot = -48.94870831 eV error = 2.4715 eV / A
image: 6 E tot = -49.30736011 eV error = 1.7369 eV / A
image: 7 E tot = -49.47917353 eV error = 0.6424 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.836 bohr
inter-image distance = 0.691 bohr
1 -49.5020595 0.020439 F
2 -49.4779178 0.040681 F
3 -49.3995837 0.261519 F
4 -49.3136354 0.154161 F
5 -49.3136391 0.153695 F
6 -49.3995788 0.261508 F
7 -49.4779111 0.040902 F
8 -49.5020595 0.020077 F
path length = 5.388 bohr
inter-image distance = 0.770 bohr
------------------------------ iteration 8 ------------------------------
tcpu = 86.5; self-consistency for image 3
tcpu = 88.7; self-consistency for image 4
tcpu = 90.5; self-consistency for image 5
tcpu = 92.4; self-consistency for image 6
tcpu = 91.2 self-consistency for image 2
tcpu = 92.6 self-consistency for image 3
tcpu = 94.4 self-consistency for image 4
tcpu = 96.0 self-consistency for image 5
tcpu = 97.7 self-consistency for image 6
tcpu = 99.5 self-consistency for image 7
activation energy (->) = 0.441951 eV
activation energy (<-) = 0.441951 eV
activation energy (->) = 0.187476 eV
activation energy (<-) = 0.187476 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47918555 eV error = 1.0378 eV / A
image: 3 E tot = -49.32531936 eV error = 1.5519 eV / A
image: 4 E tot = -49.06012945 eV error = 2.2247 eV / A
image: 5 E tot = -49.06010904 eV error = 2.2282 eV / A
image: 6 E tot = -49.32544525 eV error = 1.5553 eV / A
image: 7 E tot = -49.47917353 eV error = 1.0412 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
image energy (eV) error (eV/A) frozen
path length = 4.891 bohr
inter-image distance = 0.699 bohr
1 -49.5020595 0.020439 F
2 -49.4779605 0.004352 F
3 -49.4018072 0.020404 F
4 -49.3145879 0.039684 F
5 -49.3145833 0.039819 F
6 -49.4018021 0.020364 F
7 -49.4779534 0.004558 F
8 -49.5020595 0.020077 F
------------------------------ iteration 9 ------------------------------
path length = 5.343 bohr
inter-image distance = 0.763 bohr
tcpu = 94.6; self-consistency for image 3
tcpu = 96.2; self-consistency for image 4
tcpu = 98.2; self-consistency for image 5
tcpu = 100.2; self-consistency for image 6
---------------------------------------------------------------------------
activation energy (->) = 0.389269 eV
activation energy (<-) = 0.389269 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47918555 eV error = 0.6153 eV / A
image: 3 E tot = -49.39026927 eV error = 1.1920 eV / A
image: 4 E tot = -49.11292440 eV error = 2.2226 eV / A
image: 5 E tot = -49.11279036 eV error = 2.2237 eV / A
image: 6 E tot = -49.39039204 eV error = 1.1923 eV / A
image: 7 E tot = -49.47917353 eV error = 0.6155 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 4.969 bohr
inter-image distance = 0.710 bohr
------------------------------ iteration 10 ------------------------------
tcpu = 101.9; self-consistency for image 3
tcpu = 103.7; self-consistency for image 4
tcpu = 105.5; self-consistency for image 5
tcpu = 107.6; self-consistency for image 6
activation energy (->) = 0.304250 eV
activation energy (<-) = 0.304250 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47918555 eV error = 0.7995 eV / A
image: 3 E tot = -49.39047675 eV error = 0.9196 eV / A
image: 4 E tot = -49.19809332 eV error = 1.4637 eV / A
image: 5 E tot = -49.19780937 eV error = 1.4611 eV / A
image: 6 E tot = -49.39050543 eV error = 0.9159 eV / A
image: 7 E tot = -49.47917353 eV error = 0.7961 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.028 bohr
inter-image distance = 0.718 bohr
------------------------------ iteration 11 ------------------------------
tcpu = 109.4; self-consistency for image 2
tcpu = 111.0; self-consistency for image 3
tcpu = 112.7; self-consistency for image 4
tcpu = 114.7; self-consistency for image 5
tcpu = 116.7; self-consistency for image 6
tcpu = 118.3; self-consistency for image 7
activation energy (->) = 0.269205 eV
activation energy (<-) = 0.269205 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.48283239 eV error = 0.4137 eV / A
image: 3 E tot = -49.40796845 eV error = 0.9860 eV / A
image: 4 E tot = -49.23285493 eV error = 1.4121 eV / A
image: 5 E tot = -49.23300902 eV error = 1.4131 eV / A
image: 6 E tot = -49.40803886 eV error = 0.9913 eV / A
image: 7 E tot = -49.48283614 eV error = 0.4108 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.076 bohr
inter-image distance = 0.725 bohr
------------------------------ iteration 12 ------------------------------
tcpu = 120.0; self-consistency for image 3
tcpu = 121.4; self-consistency for image 4
tcpu = 123.5; self-consistency for image 5
tcpu = 125.5; self-consistency for image 6
activation energy (->) = 0.218347 eV
activation energy (<-) = 0.218347 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.48283239 eV error = 0.5441 eV / A
image: 3 E tot = -49.40463520 eV error = 0.4824 eV / A
image: 4 E tot = -49.28371230 eV error = 0.8814 eV / A
image: 5 E tot = -49.28404980 eV error = 0.8798 eV / A
image: 6 E tot = -49.40462716 eV error = 0.4833 eV / A
image: 7 E tot = -49.48283614 eV error = 0.5449 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.139 bohr
inter-image distance = 0.734 bohr
------------------------------ iteration 13 ------------------------------
tcpu = 126.9; self-consistency for image 2
tcpu = 129.1; self-consistency for image 3
tcpu = 130.6; self-consistency for image 4
tcpu = 132.4; self-consistency for image 5
tcpu = 134.2; self-consistency for image 6
tcpu = 135.7; self-consistency for image 7
activation energy (->) = 0.206818 eV
activation energy (<-) = 0.206818 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47961012 eV error = 0.0875 eV / A
image: 3 E tot = -49.41101949 eV error = 0.4953 eV / A
image: 4 E tot = -49.29524139 eV error = 0.5488 eV / A
image: 5 E tot = -49.29525139 eV error = 0.5487 eV / A
image: 6 E tot = -49.41098708 eV error = 0.4942 eV / A
image: 7 E tot = -49.47960540 eV error = 0.0870 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.194 bohr
inter-image distance = 0.742 bohr
------------------------------ iteration 14 ------------------------------
tcpu = 137.9; self-consistency for image 3
tcpu = 139.5; self-consistency for image 4
tcpu = 141.2; self-consistency for image 5
tcpu = 142.8; self-consistency for image 6
activation energy (->) = 0.188706 eV
activation energy (<-) = 0.188706 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47961012 eV error = 0.1639 eV / A
image: 3 E tot = -49.40846061 eV error = 0.2495 eV / A
image: 4 E tot = -49.31345712 eV error = 0.1956 eV / A
image: 5 E tot = -49.31335404 eV error = 0.1987 eV / A
image: 6 E tot = -49.40846756 eV error = 0.2489 eV / A
image: 7 E tot = -49.47960540 eV error = 0.1631 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.260 bohr
inter-image distance = 0.751 bohr
------------------------------ iteration 15 ------------------------------
tcpu = 144.5; self-consistency for image 3
tcpu = 146.1; self-consistency for image 6
activation energy (->) = 0.188706 eV
activation energy (<-) = 0.188706 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47961012 eV error = 0.1804 eV / A
image: 3 E tot = -49.40585662 eV error = 0.0545 eV / A
image: 4 E tot = -49.31345712 eV error = 0.2812 eV / A
image: 5 E tot = -49.31335404 eV error = 0.2849 eV / A
image: 6 E tot = -49.40588602 eV error = 0.0542 eV / A
image: 7 E tot = -49.47960540 eV error = 0.1791 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.273 bohr
inter-image distance = 0.753 bohr
------------------------------ iteration 16 ------------------------------
tcpu = 147.8; self-consistency for image 4
tcpu = 149.6; self-consistency for image 5
activation energy (->) = 0.188683 eV
activation energy (<-) = 0.188683 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47961012 eV error = 0.2436 eV / A
image: 3 E tot = -49.40585662 eV error = 0.0478 eV / A
image: 4 E tot = -49.31337664 eV error = 0.2796 eV / A
image: 5 E tot = -49.31340422 eV error = 0.2798 eV / A
image: 6 E tot = -49.40588602 eV error = 0.0482 eV / A
image: 7 E tot = -49.47960540 eV error = 0.2424 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.310 bohr
inter-image distance = 0.759 bohr
------------------------------ iteration 17 ------------------------------
tcpu = 151.4; self-consistency for image 2
tcpu = 153.4; self-consistency for image 4
tcpu = 155.4; self-consistency for image 5
tcpu = 157.3; self-consistency for image 7
activation energy (->) = 0.188301 eV
activation energy (<-) = 0.188301 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47521363 eV error = 0.2359 eV / A
image: 3 E tot = -49.40585662 eV error = 0.1751 eV / A
image: 4 E tot = -49.31376300 eV error = 0.2296 eV / A
image: 5 E tot = -49.31375879 eV error = 0.2302 eV / A
image: 6 E tot = -49.40588602 eV error = 0.1749 eV / A
image: 7 E tot = -49.47520086 eV error = 0.2378 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.300 bohr
inter-image distance = 0.757 bohr
------------------------------ iteration 18 ------------------------------
tcpu = 159.3; self-consistency for image 2
tcpu = 161.5; self-consistency for image 4
tcpu = 162.9; self-consistency for image 5
tcpu = 164.4; self-consistency for image 7
activation energy (->) = 0.186831 eV
activation energy (<-) = 0.186831 eV
image: 1 E tot = -49.50205959 eV error = 0.0185 eV / A
image: 2 E tot = -49.47765314 eV error = 0.0325 eV / A
image: 3 E tot = -49.40585662 eV error = 0.1014 eV / A
image: 4 E tot = -49.31525397 eV error = 0.1311 eV / A
image: 5 E tot = -49.31522855 eV error = 0.1325 eV / A
image: 6 E tot = -49.40588602 eV error = 0.1029 eV / A
image: 7 E tot = -49.47766440 eV error = 0.0328 eV / A
image: 8 E tot = -49.50205959 eV error = 0.0185 eV / A
path length = 5.307 bohr
inter-image distance = 0.758 bohr
neb: convergence achieved in 18 iterations
neb: convergence achieved in 8 iterations
PWSCF : 2m46.59s CPU time
PWSCF : 1m40.87s CPU time
init_run : 18.56s CPU ( 84 calls, 0.221 s avg)
electrons : 135.16s CPU ( 84 calls, 1.609 s avg)
forces : 3.38s CPU ( 84 calls, 0.040 s avg)
init_run : 10.85s CPU ( 50 calls, 0.217 s avg)
electrons : 82.52s CPU ( 50 calls, 1.650 s avg)
forces : 2.03s CPU ( 50 calls, 0.041 s avg)
electrons : 135.16s CPU ( 84 calls, 1.609 s avg)
c_bands : 10.89s CPU ( 749 calls, 0.015 s avg)
sum_band : 14.57s CPU ( 749 calls, 0.019 s avg)
v_of_rho : 104.16s CPU ( 1656 calls, 0.063 s avg)
newd : 2.95s CPU ( 831 calls, 0.004 s avg)
mix_rho : 8.07s CPU ( 749 calls, 0.011 s avg)
electrons : 82.52s CPU ( 50 calls, 1.650 s avg)
c_bands : 6.69s CPU ( 452 calls, 0.015 s avg)
sum_band : 8.76s CPU ( 452 calls, 0.019 s avg)
v_of_rho : 63.95s CPU ( 998 calls, 0.064 s avg)
newd : 1.71s CPU ( 496 calls, 0.003 s avg)
mix_rho : 5.05s CPU ( 452 calls, 0.011 s avg)
c_bands : 10.89s CPU ( 749 calls, 0.015 s avg)
init_us_2 : 0.40s CPU ( 3180 calls, 0.000 s avg)
cegterg : 10.40s CPU ( 1498 calls, 0.007 s avg)
c_bands : 6.69s CPU ( 452 calls, 0.015 s avg)
init_us_2 : 0.24s CPU ( 1924 calls, 0.000 s avg)
cegterg : 6.37s CPU ( 904 calls, 0.007 s avg)
sum_band : 14.57s CPU ( 749 calls, 0.019 s avg)
becsum : 0.00s CPU ( 1498 calls, 0.000 s avg)
addusdens : 3.09s CPU ( 749 calls, 0.004 s avg)
sum_band : 8.76s CPU ( 452 calls, 0.019 s avg)
becsum : 0.00s CPU ( 904 calls, 0.000 s avg)
addusdens : 1.77s CPU ( 452 calls, 0.004 s avg)
cegterg : 10.40s CPU ( 1498 calls, 0.007 s avg)
h_psi : 7.63s CPU ( 4712 calls, 0.002 s avg)
g_psi : 0.27s CPU ( 3198 calls, 0.000 s avg)
overlap : 0.32s CPU ( 3198 calls, 0.000 s avg)
cdiaghg : 1.01s CPU ( 3214 calls, 0.000 s avg)
update : 0.23s CPU ( 3198 calls, 0.000 s avg)
last : 0.14s CPU ( 1644 calls, 0.000 s avg)
cegterg : 6.37s CPU ( 904 calls, 0.007 s avg)
h_psi : 4.73s CPU ( 2775 calls, 0.002 s avg)
g_psi : 0.16s CPU ( 1855 calls, 0.000 s avg)
overlap : 0.20s CPU ( 1855 calls, 0.000 s avg)
cdiaghg : 0.57s CPU ( 1871 calls, 0.000 s avg)
update : 0.13s CPU ( 1855 calls, 0.000 s avg)
last : 0.09s CPU ( 980 calls, 0.000 s avg)
h_psi : 7.63s CPU ( 4712 calls, 0.002 s avg)
init : 0.06s CPU ( 4712 calls, 0.000 s avg)
add_vuspsi : 0.13s CPU ( 4712 calls, 0.000 s avg)
s_psi : 0.23s CPU ( 4712 calls, 0.000 s avg)
h_psi : 4.73s CPU ( 2775 calls, 0.002 s avg)
init : 0.04s CPU ( 2775 calls, 0.000 s avg)
add_vuspsi : 0.10s CPU ( 2775 calls, 0.000 s avg)
s_psi : 0.13s CPU ( 2775 calls, 0.000 s avg)
General routines
ccalbec : 0.05s CPU ( 1498 calls, 0.000 s avg)
cft3 : 38.20s CPU ( 42364 calls, 0.001 s avg)
cft3s : 9.63s CPU ( 31096 calls, 0.000 s avg)
interpolate : 6.46s CPU ( 3160 calls, 0.002 s avg)
davcio : 0.16s CPU ( 6090 calls, 0.000 s avg)
ccalbec : 0.04s CPU ( 904 calls, 0.000 s avg)
cft3 : 22.88s CPU ( 25498 calls, 0.001 s avg)
cft3s : 5.78s CPU ( 18654 calls, 0.000 s avg)
interpolate : 3.83s CPU ( 1896 calls, 0.002 s avg)
davcio : 0.10s CPU ( 3560 calls, 0.000 s avg)

112
examples/example17/reference/symmetric_H2+H.path
View File

@ -1,90 +1,48 @@
RESTART INFORMATION
18
8
50
0
T
ELASTIC CONSTANTS
0.07500000
0.05000000
NUMBER OF IMAGES
8
ENERGIES, POSITIONS AND GRADIENTS
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Image: 8
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QUICK-MIN FIELDS
Image: 1
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Image: 5
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Image: 6
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Image: 7
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Image: 8
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-1.563812121021 0.000000000000 0.000000000000 0.000138013758 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.583801833575 0.000000000000 0.000000000000 -0.000390427618 0.000000000000 0.000000000000

32
examples/example17/reference/symmetric_H2+H.xyz
View File

@ -1,40 +1,40 @@
3
H -2.4165926535 0.0000000000 0.0000000000
H -2.4258057844 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 0.8243343408 0.0000000000 0.0000000000
H 0.8276134744 0.0000000000 0.0000000000
3
H -1.9441858340 0.0000000000 0.0000000000
H -1.9470307093 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 0.8302044340 0.0000000000 0.0000000000
H 0.8313844088 0.0000000000 0.0000000000
3
H -1.5418934870 0.0000000000 0.0000000000
H -1.5262481275 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 0.8567038203 0.0000000000 0.0000000000
H 0.8608797038 0.0000000000 0.0000000000
3
H -1.1944910792 0.0000000000 0.0000000000
H -1.1897380308 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 0.9594262051 0.0000000000 0.0000000000
H 0.9600971222 0.0000000000 0.0000000000
3
H -0.9595241828 0.0000000000 0.0000000000
H -0.9601264912 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 1.1944472137 0.0000000000 0.0000000000
H 1.1897473087 0.0000000000 0.0000000000
3
H -0.8567123558 0.0000000000 0.0000000000
H -0.8608833149 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 1.5420180706 0.0000000000 0.0000000000
H 1.5262280950 0.0000000000 0.0000000000
3
H -0.8301904526 0.0000000000 0.0000000000
H -0.8313869474 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 1.9442980936 0.0000000000 0.0000000000
H 1.9469610308 0.0000000000 0.0000000000
3
H -0.8243343408 0.0000000000 0.0000000000
H -0.8275334068 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 2.4165926535 0.0000000000 0.0000000000
H 2.4256425029 0.0000000000 0.0000000000

7
examples/example17/run_example
View File

@ -101,7 +101,7 @@ cat > H2+H.in << EOF
mixing_beta = 0.3D0,
/
&IONS
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = 7,
k_max = 0.3D0,
k_min = 0.2D0,
@ -162,7 +162,7 @@ cat > symmetric_H2+H.in << EOF
mixing_beta = 0.3D0,
/
&IONS
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = 8,
k_max = 0.3D0,
k_min = 0.2D0,
@ -230,9 +230,8 @@ cat > asymmetric_H2+H.in << EOF
mixing_beta = 0.3D0,
/
&IONS
opt_scheme = "broyden",
num_of_images = 8,
reset_vel = .TRUE.,
ds = 2.D0,
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "manual",