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Merge branch 'esm' into 'develop' 

ESM update

See merge request QEF/q-e!1253
This commit is contained in:
giannozz 2020-12-25 20:51:25 +00:00
parent f7a8c04ef8 6dd12ee80a
commit 88b6f9d977
345 changed files with 73788 additions and 61199 deletions
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12
Doc/release-notes
View File

@ -3,6 +3,16 @@ New in development version:
(U. Manchester), N. Colonna, M. Marsili, N. Marzari, P. Umari
* Many-Body Dispersion (MBD) correction: Szabolcs Goger (U. Luxembourg),
Hsin-Yu Ko (Cornell), et al.
* Grand-Canonical SCF (J. Chem. Phys. 146, 114101 (2017)) for constant-mu
method is implemented by S. Nishihara and S. Hagiwara. [arXiv:2012.10090]
Fixed in development version:
* Fictitious charge particle (FCP) works again. [arXiv:2012.10090]
Incompatible changes in dev version:
* lfcpopt & lfcpdyn are replaced by lfcp. Only static optimization of
the Fermi energy works. Currently, molecular dynamics with FCP does not work.
New in 6.7 version:
* Support for CMake (F. Ficarelli and D. Cesarini, CINECA, with help from
@ -85,7 +95,7 @@ Fixed in v.6.6:
now works properly - courtesy Andrea Urru and Andrea Dal Corso.
* Incorrect forces, and slightly inconsistent atomic positions, were
written to xml file for structural optimization and molecular dynamics
* Some Bravais lattices with special axis orientations were not correctly
now works properly - courtesy Andrea Urru and Andrea Dal Corso.
written to xml file, leading to errors in some codes (e.g., thermo_pw)
using that piece of information (fixed by Alberto Otero de la Roza)
* PPACF wasn't working with the "lfock" option: wavefunctions were no longer

1
Modules/CMakeLists.txt
View File

@ -25,7 +25,6 @@ set(sources
environment.f90
exchange_lda_lsda.f90
exchange_gga.f90
fcp_variables.f90
fd_gradient.f90
fft_base.f90
fft_rho.f90

1
Modules/Makefile
View File

@ -35,7 +35,6 @@ electrons_base.o \
environment.o \
exchange_lda_lsda.o \
exchange_gga.o \
fcp_variables.o \
fd_gradient.o \
fft_base.o \
fft_rho.o \

211
Modules/bfgs_module.f90
View File

@ -44,7 +44,7 @@ MODULE bfgs_module
!
USE kinds, ONLY : DP
USE io_files, ONLY : iunbfgs, prefix
USE constants, ONLY : eps8, eps16
USE constants, ONLY : eps4, eps8, eps16, RYTOEV
USE cell_base, ONLY : iforceh ! FIXME: should be passed as argument
!
USE basic_algebra_routines
@ -62,13 +62,14 @@ MODULE bfgs_module
!
PUBLIC :: bfgs_ndim, &
trust_radius_ini, trust_radius_min, trust_radius_max, &
w_1, w_2
w_1, w_2, &
ignore_wolfe
!
! ... global module variables
!
SAVE
!
CHARACTER (len=8) :: fname="energy" ! name of the function to be minimized
CHARACTER (len=18) :: fname="energy" ! name of the function to be minimized
!
REAL(DP), ALLOCATABLE :: &
pos(:), &! positions + cell
@ -77,6 +78,7 @@ MODULE bfgs_module
grad_p(:), &! gradients at the previous accepted iteration
inv_hess(:,:), &! inverse hessian matrix (updated using BFGS formula)
metric(:,:), &
inv_metric(:,:), &
h_block(:,:), &
hinv_block(:,:), &
step(:), &! the (new) search direction (normalized NR step)
@ -98,7 +100,7 @@ MODULE bfgs_module
! set to the minimum value at the previous step
! set to 2 if trust_radius is reset again: exit
LOGICAL :: &
conv_bfgs ! .TRUE. when bfgs convergence has been achieved
conv_bfgs = .FALSE. ! .TRUE. when bfgs convergence has been achieved
!
! ... default values for the following variables are set in
! ... Modules/read_namelist.f90 (SUBROUTINE ions_defaults)
@ -118,13 +120,17 @@ MODULE bfgs_module
REAL(DP) :: &! parameters for Wolfe conditions
w_1, &! 1st Wolfe condition: sufficient energy decrease
w_2 ! 2nd Wolfe condition: sufficient gradient decrease
LOGICAL :: &
ignore_wolfe ! if .TRUE., a new BFGS step will be always done
!
CONTAINS
!
!------------------------------------------------------------------------
SUBROUTINE bfgs( pos_in, h, energy, grad_in, fcell, fixion, scratch, stdout,&
energy_thr, grad_thr, cell_thr, energy_error, grad_error, &
cell_error, lmovecell, step_accepted, stop_bfgs, istep )
SUBROUTINE bfgs( pos_in, h, nelec, energy, grad_in, fcell, felec, fixion, scratch, stdout,&
energy_thr, grad_thr, cell_thr, fcp_thr, energy_error, grad_error, &
cell_error, fcp_error, lmovecell, lfcp, fcp_cap, &
step_accepted, stop_bfgs, istep )
!------------------------------------------------------------------------
!
! ... list of input/output arguments :
@ -138,10 +144,12 @@ CONTAINS
! energy_thr : treshold on energy difference for BFGS convergence
! grad_thr : treshold on grad difference for BFGS convergence
! the largest component of grad( V(x) ) is considered
! fcp_thr : treshold on grad of FCP for BFGS convergence
! energy_error : energy difference | V(x_i) - V(x_i-1) |
! grad_error : the largest component of
! | grad(V(x_i)) - grad(V(x_i-1)) |
! cell_error : the largest component of: omega*(stress-press*I)
! fcp_error : | grad(V(x_FCP)) |
! step_accepted : .TRUE. if a new BFGS step is done
! stop_bfgs : .TRUE. if BFGS convergence has been achieved
!
@ -149,15 +157,19 @@ CONTAINS
!
REAL(DP), INTENT(INOUT) :: pos_in(:)
REAL(DP), INTENT(INOUT) :: h(3,3)
REAL(DP), INTENT(INOUT) :: nelec ! number of electrons
REAL(DP), INTENT(INOUT) :: energy
REAL(DP), INTENT(INOUT) :: grad_in(:)
REAL(DP), INTENT(INOUT) :: fcell(3,3)
REAL(DP), INTENT(INOUT) :: felec ! force on FCP
INTEGER, INTENT(IN) :: fixion(:)
CHARACTER(LEN=*), INTENT(IN) :: scratch
INTEGER, INTENT(IN) :: stdout
REAL(DP), INTENT(IN) :: energy_thr, grad_thr, cell_thr
REAL(DP), INTENT(IN) :: energy_thr, grad_thr, cell_thr, fcp_thr
LOGICAL, INTENT(IN) :: lmovecell
REAL(DP), INTENT(OUT) :: energy_error, grad_error, cell_error
LOGICAL, INTENT(IN) :: lfcp ! include FCP, or not ?
REAL(DP), INTENT(IN) :: fcp_cap ! capacitance for FCP
REAL(DP), INTENT(OUT) :: energy_error, grad_error, cell_error, fcp_error
LOGICAL, INTENT(OUT) :: step_accepted, stop_bfgs
INTEGER, INTENT(OUT) :: istep
!
@ -167,9 +179,12 @@ CONTAINS
! ... for scaled coordinates
REAL(DP) :: hinv(3,3),g(3,3),ginv(3,3), omega
!
! ... additional dimensions of cell and FCP
INTEGER, PARAMETER :: NADD = 9 + 1
!
!
lwolfe=.false.
n = SIZE( pos_in ) + 9
n = SIZE( pos_in ) + NADD
nat = size (pos_in) / 3
if (nat*3 /= size (pos_in)) call errore('bfgs',' strange dimension',1)
!
@ -189,9 +204,10 @@ CONTAINS
ALLOCATE( step_old( n ) )
ALLOCATE( pos_best( n ) )
! ... scaled coordinates work-space
ALLOCATE( hinv_block( n-9, n-9 ) )
ALLOCATE( hinv_block( n-NADD, n-NADD ) )
! ... cell related work-space
ALLOCATE( metric( n , n ) )
ALLOCATE( inv_metric( n , n ) )
!
! ... the BFGS file read (pos & grad) in scaled coordinates
!
@ -207,20 +223,40 @@ CONTAINS
call invmat(3,g,ginv)
metric = 0.d0
FORALL ( k=0:nat-1, i=1:3, j=1:3 ) metric(i+3*k,j+3*k) = g(i,j)
FORALL ( k=nat:nat+2, i=1:3, j=1:3 ) metric(i+3*k,j+3*k) = 0.04 * omega * ginv(i,j)
FORALL ( k=nat:nat+2, i=1:3, j=1:3 ) metric(i+3*k,j+3*k) = 0.04d0 * omega * ginv(i,j)
!
IF ( lfcp ) THEN
IF ( fcp_cap > eps4 ) THEN
metric(n,n) = (0.5d0 / (0.1d0 * fcp_cap)) ** 2
ELSE
metric(n,n) = 1.d0
END IF
ELSE
metric(n,n) = 1.d0
END IF
!
! ... generate inverse of metric
inv_metric = 0.d0
FORALL ( k=0:nat-1, i=1:3, j=1:3 ) inv_metric(i+3*k,j+3*k) = ginv(i,j)
FORALL ( k=nat:nat+2, i=1:3, j=1:3 ) inv_metric(i+3*k,j+3*k) = g(i,j) / (0.04d0 * omega)
inv_metric(n,n) = 1.d0 / metric(n,n)
!
! ... generate bfgs vectors for the degrees of freedom and their gradients
pos = 0.0
pos(1:n-9) = pos_in
if (lmovecell) FORALL( i=1:3, j=1:3) pos( n-9 + j+3*(i-1) ) = h(i,j)
grad = 0.0
grad(1:n-9) = grad_in
if (lmovecell) FORALL( i=1:3, j=1:3) grad( n-9 + j+3*(i-1) ) = fcell(i,j)*iforceh(i,j)
pos = 0.d0
pos(1:n-NADD) = pos_in
if (lmovecell) FORALL( i=1:3, j=1:3) pos( n-NADD + j+3*(i-1) ) = h(i,j)
if (lfcp) pos( n ) = nelec
grad = 0.d0
grad(1:n-NADD) = grad_in
if (lmovecell) FORALL( i=1:3, j=1:3) grad( n-NADD + j+3*(i-1) ) = fcell(i,j)*iforceh(i,j)
if (lfcp) grad( n ) = felec
!
! if the cell moves the quantity to be minimized is the enthalpy
fname = "energy"
IF ( lmovecell ) fname="enthalpy"
IF ( lfcp ) fname = "grand-" // TRIM(fname)
!
CALL read_bfgs_file( pos, grad, fixion, energy, scratch, n, stdout )
CALL read_bfgs_file( pos, grad, fixion, energy, scratch, n, lfcp, fcp_cap, stdout )
!
scf_iter = scf_iter + 1
istep = scf_iter
@ -232,31 +268,36 @@ CONTAINS
! ... obscure PGI bug as of v.17.4
!
#if defined (__PGI)
grad_in = MATMUL( TRANSPOSE(hinv_block), grad(1:n-9) )
grad_in = MATMUL( TRANSPOSE(hinv_block), grad(1:n-NADD) )
grad_error = MAXVAL( ABS( grad_in ) )
#else
grad_error = MAXVAL( ABS( MATMUL( TRANSPOSE(hinv_block), grad(1:n-9)) ) )
grad_error = MAXVAL( ABS( MATMUL( TRANSPOSE(hinv_block), grad(1:n-NADD)) ) )
#endif
conv_bfgs = energy_error < energy_thr
conv_bfgs = conv_bfgs .AND. ( grad_error < grad_thr )
!
IF( lmovecell) THEN
cell_error = MAXVAL( ABS( MATMUL ( TRANSPOSE ( RESHAPE( grad(n-8:n), (/ 3, 3 /) ) ),&
cell_error = MAXVAL( ABS( MATMUL ( TRANSPOSE ( RESHAPE( grad(n-NADD+1:n-1), (/ 3, 3 /) ) ),&
TRANSPOSE(h) ) ) ) / omega
conv_bfgs = conv_bfgs .AND. ( cell_error < cell_thr )
#undef DEBUG
#if defined(DEBUG)
write (*,'(3f15.10)') TRANSPOSE ( RESHAPE( grad(n-8:n), (/ 3, 3 /) ) )
write (*,'(3f15.10)') TRANSPOSE ( RESHAPE( grad(n-NADD+1:n-1), (/ 3, 3 /) ) )
write (*,*)
write (*,'(3f15.10)') TRANSPOSE(h)
write (*,*)
write (*,'(3f15.10)') MATMUL (TRANSPOSE( RESHAPE( grad(n-8:n), (/ 3, 3 /) ) ),&
write (*,'(3f15.10)') MATMUL (TRANSPOSE( RESHAPE( grad(n-NADD+1:n-1), (/ 3, 3 /) ) ),&
TRANSPOSE(h) ) / omega
write (*,*)
write (*,*) cell_error/cell_thr*0.5d0
#endif
END IF
!
IF( lfcp ) THEN
fcp_error = ABS( grad( n ) )
conv_bfgs = conv_bfgs .AND. ( fcp_error < fcp_thr )
END IF
!
! ... converged (or useless to go on): quick return
!
IF ( .NOT. conv_bfgs .AND. ( tr_min_hit > 1 ) ) CALL infomsg( 'bfgs',&
@ -283,7 +324,7 @@ CONTAINS
!
! ... the bfgs algorithm starts here
!
IF ( .NOT. energy_wolfe_condition( energy ) .AND. (scf_iter > 1) ) THEN
IF ( .NOT. energy_wolfe_condition( energy ) .AND. (scf_iter > 1) .AND. (.NOT. ignore_wolfe) ) THEN
!
! ... the previous step is rejected, line search goes on
!
@ -341,10 +382,10 @@ CONTAINS
tr_min_hit = 1
END IF
!
CALL reset_bfgs( n )
CALL reset_bfgs( n, lfcp, fcp_cap )
!
step(:) = - ( inv_hess(:,:) .times. grad(:) )
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j)
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+1 + j+3*(i-1) ) = step( n-NADD+1 + j+3*(i-1) )*iforceh(i,j)
! normalize step but remember its length
nr_step_length = scnorm(step)
step(:) = step(:) / nr_step_length
@ -375,12 +416,16 @@ CONTAINS
!
nr_step_length_old = nr_step_length
!
WRITE( UNIT = stdout, &
& FMT = '(5X,"CASE: ",A,"_new < ",A,"_old",/)' ) fname,fname
IF ( .NOT. lfcp ) THEN
!
WRITE( UNIT = stdout, &
& FMT = '(5X,"CASE: ",A,"_new < ",A,"_old",/)' ) fname,fname
!
END IF
!
CALL check_wolfe_conditions( lwolfe, energy, grad )
!
CALL update_inverse_hessian( pos, grad, n, stdout )
CALL update_inverse_hessian( pos, grad, n, lfcp, fcp_cap, stdout )
!
END IF
! compute new search direction and store NR step length
@ -395,7 +440,7 @@ CONTAINS
! ... standard Newton-Raphson step
!
step(:) = - ( inv_hess(:,:) .times. grad(:) )
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j)
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+1 + j+3*(i-1) ) = step( n-NADD+1 + j+3*(i-1) )*iforceh(i,j)
!
END IF
IF ( ( grad(:) .dot. step(:) ) > 0.0_DP ) THEN
@ -403,9 +448,9 @@ CONTAINS
WRITE( UNIT = stdout, &
FMT = '(5X,"uphill step: resetting bfgs history",/)' )
!
CALL reset_bfgs( n )
CALL reset_bfgs( n, lfcp, fcp_cap )
step(:) = - ( inv_hess(:,:) .times. grad(:) )
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j)
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+1 + j+3*(i-1) ) = step( n-NADD+1 + j+3*(i-1) )*iforceh(i,j)
!
END IF
!
@ -422,7 +467,7 @@ CONTAINS
!
ELSE
!
CALL compute_trust_radius( lwolfe, energy, grad, n, stdout )
CALL compute_trust_radius( lwolfe, energy, grad, n, lfcp, fcp_cap, stdout )
!
END IF
!
@ -448,10 +493,11 @@ CONTAINS
!
1000 stop_bfgs = conv_bfgs
! ... input ions+cell variables
IF ( lmovecell ) FORALL( i=1:3, j=1:3) h(i,j) = pos( n-9 + j+3*(i-1) )
pos_in = pos(1:n-9)
pos_in = pos(1:n-NADD)
IF ( lmovecell ) FORALL( i=1:3, j=1:3) h(i,j) = pos( n-NADD + j+3*(i-1) )
IF ( lfcp ) nelec = pos( n )
! ... update forces
grad_in = grad(1:n-9)
grad_in = grad(1:n-NADD)
!
! ... work-space deallocation
!
@ -467,6 +513,7 @@ CONTAINS
DEALLOCATE( pos_best )
DEALLOCATE( hinv_block )
DEALLOCATE( metric )
DEALLOCATE( inv_metric )
!
RETURN
!
@ -559,7 +606,7 @@ CONTAINS
! ... last gradient and reset gdiis history
!
step(:) = - ( inv_hess(:,:) .times. grad(:) )
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j)
if (lmovecell) FORALL( i=1:3, j=1:3) step( n-NADD+1 + j+3*(i-1) ) = step( n-NADD+1 + j+3*(i-1) )*iforceh(i,j)
!
gdiis_iter = 0
!
@ -572,21 +619,43 @@ CONTAINS
END SUBROUTINE bfgs
!
!------------------------------------------------------------------------
SUBROUTINE reset_bfgs( n )
SUBROUTINE reset_bfgs( n, lfcp, fcp_cap )
!------------------------------------------------------------------------
! ... inv_hess in re-initialized to the initial guess
! ... defined as the inverse metric
!
INTEGER, INTENT(IN) :: n
LOGICAL, INTENT(IN) :: lfcp
REAL(DP), INTENT(IN) :: fcp_cap
!
call invmat(n, metric, inv_hess)
REAL(DP) :: helec
!
inv_hess = inv_metric
!
IF ( lfcp ) THEN
!
CALL fcp_hessian(helec)
!
IF ( fcp_cap > eps4 ) THEN
!
helec = MIN( fcp_cap, helec )
!
END IF
!
IF ( helec > eps4 ) THEN
!
inv_hess(n,n) = helec
!
END IF
!
END IF
!
gdiis_iter = 0
!
END SUBROUTINE reset_bfgs
!
!------------------------------------------------------------------------
SUBROUTINE read_bfgs_file( pos, grad, fixion, energy, scratch, n, stdout )
SUBROUTINE read_bfgs_file( pos, grad, fixion, energy, scratch, n, lfcp, fcp_cap, stdout )
!------------------------------------------------------------------------
!
IMPLICIT NONE
@ -596,11 +665,14 @@ CONTAINS
INTEGER, INTENT(IN) :: fixion(:)
CHARACTER(LEN=*), INTENT(IN) :: scratch
INTEGER, INTENT(IN) :: n
LOGICAL, INTENT(IN) :: lfcp
REAL(DP), INTENT(IN) :: fcp_cap
INTEGER, INTENT(IN) :: stdout
REAL(DP), INTENT(INOUT) :: energy
!
CHARACTER(LEN=256) :: bfgs_file
LOGICAL :: file_exists
REAL(DP) :: helec
!
!
bfgs_file = TRIM( scratch ) // TRIM( prefix ) // '.bfgs'
@ -639,7 +711,26 @@ CONTAINS
WRITE( UNIT = stdout, FMT = '(/,5X,"BFGS Geometry Optimization")' )
!
! initialize the inv_hess to the inverse of the metric
call invmat(n, metric, inv_hess)
inv_hess = inv_metric
!
IF ( lfcp ) THEN
!
! replace diagonal element of FCP
CALL fcp_hessian(helec)
!
IF ( fcp_cap > eps4 ) THEN
!
helec = MIN( fcp_cap, helec )
!
END IF
!
IF ( helec > eps4 ) THEN
!
inv_hess(n,n) = helec
!
END IF
!
END IF
!
pos_p = 0.0_DP
grad_p = 0.0_DP
@ -693,7 +784,7 @@ CONTAINS
END SUBROUTINE write_bfgs_file
!
!------------------------------------------------------------------------
SUBROUTINE update_inverse_hessian( pos, grad, n, stdout )
SUBROUTINE update_inverse_hessian( pos, grad, n, lfcp, fcp_cap, stdout )
!------------------------------------------------------------------------
!
IMPLICIT NONE
@ -701,6 +792,8 @@ CONTAINS
REAL(DP), INTENT(IN) :: pos(:)
REAL(DP), INTENT(IN) :: grad(:)
INTEGER, INTENT(IN) :: n
LOGICAL, INTENT(IN) :: lfcp
REAL(DP), INTENT(IN) :: fcp_cap
INTEGER, INTENT(IN) :: stdout
INTEGER :: info
!
@ -724,7 +817,7 @@ CONTAINS
& "behaviour in update_inverse_hessian")' )
WRITE( stdout, '( 5X," resetting bfgs history",/)' )
!
CALL reset_bfgs( n )
CALL reset_bfgs( n, lfcp, fcp_cap )
!
RETURN
!
@ -820,7 +913,7 @@ CONTAINS
END FUNCTION gradient_wolfe_condition
!
!------------------------------------------------------------------------
SUBROUTINE compute_trust_radius( lwolfe, energy, grad, n, stdout )
SUBROUTINE compute_trust_radius( lwolfe, energy, grad, n, lfcp, fcp_cap, stdout )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
@ -829,12 +922,14 @@ CONTAINS
REAL(DP), INTENT(IN) :: energy
REAL(DP), INTENT(IN) :: grad(:)
INTEGER, INTENT(IN) :: n
LOGICAL, INTENT(IN) :: lfcp
REAL(DP), INTENT(IN) :: fcp_cap
INTEGER, INTENT(IN) :: stdout
!
REAL(DP) :: a
LOGICAL :: ltest
!
ltest = ( energy - energy_p ) < w_1 * ( grad_p .dot. step_old ) * trust_radius_old
ltest = energy_wolfe_condition( energy )
!
! The instruction below replaces the original instruction:
! ltest = ltest .AND. ( nr_step_length_old > trust_radius_old )
@ -871,7 +966,7 @@ CONTAINS
WRITE( UNIT = stdout, &
FMT = '(5X,"small trust_radius: resetting bfgs history",/)' )
!
CALL reset_bfgs( n )
CALL reset_bfgs( n, lfcp, fcp_cap )
step(:) = - ( inv_hess(:,:) .times. grad(:) )
!
nr_step_length = scnorm(step)
@ -904,9 +999,12 @@ CONTAINS
REAL(DP), INTENT(IN) :: vect(:)
REAL(DP) :: ss
INTEGER :: i,k,l,n
INTEGER :: ndim
!
ndim = SIZE (vect)
!
scnorm = 0._DP
n = SIZE (vect) / 3
n = (ndim - 1) / 3
do i=1,n
ss = 0._DP
do k=1,3
@ -918,18 +1016,21 @@ CONTAINS
scnorm = MAX (scnorm, SQRT (ss) )
end do
!
ss = vect(ndim) * metric(ndim,ndim) * vect(ndim)
scnorm = MAX (scnorm, SQRT (ss) )
!
END FUNCTION scnorm
!
!------------------------------------------------------------------------
SUBROUTINE terminate_bfgs( energy, energy_thr, grad_thr, cell_thr, &
lmovecell, stdout, scratch )
SUBROUTINE terminate_bfgs( energy, energy_thr, grad_thr, cell_thr, fcp_thr, &
lmovecell, lfcp, stdout, scratch )
!------------------------------------------------------------------------
!
USE io_files, ONLY : delete_if_present
!
IMPLICIT NONE
REAL(DP), INTENT(IN) :: energy, energy_thr, grad_thr, cell_thr
LOGICAL, INTENT(IN) :: lmovecell
REAL(DP), INTENT(IN) :: energy, energy_thr, grad_thr, cell_thr, fcp_thr
LOGICAL, INTENT(IN) :: lmovecell, lfcp
INTEGER, INTENT(IN) :: stdout
CHARACTER(LEN=*), INTENT(IN) :: scratch
!
@ -947,6 +1048,12 @@ CONTAINS
& FMT = '(5X,"(criteria: energy < ",ES8.1," Ry, force < ",ES8.1,&
& " Ry/Bohr)")') energy_thr, grad_thr
END IF
!
IF ( lfcp ) THEN
WRITE( UNIT = stdout, &
& FMT = '(5X,"(criteria: force on FCP < ",ES8.1," eV)")') fcp_thr * RYTOEV
END IF
!
WRITE( UNIT = stdout, &
& FMT = '(/,5X,"End of BFGS Geometry Optimization")' )
WRITE( UNIT = stdout, &

30
Modules/fcp_variables.f90
View File

@ -1,30 +0,0 @@
!
! Copyright (C) 2002-2011 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!------------------------------------------------------------------------------!
MODULE fcp_variables
!------------------------------------------------------------------------------!
!
USE kinds, ONLY : DP
!
IMPLICIT NONE
SAVE
!
LOGICAL :: lfcpopt = .FALSE.
LOGICAL :: lfcpdyn = .FALSE.
REAL(DP) :: fcp_mu = 0.0_DP
REAL(DP) :: fcp_mass = 10000.0_DP
REAL(DP) :: fcp_temperature = 0.0_DP
CHARACTER(LEN=8) :: fcp_relax = 'lm'
REAL(DP) :: fcp_relax_step = 0.5_DP
REAL(DP) :: fcp_relax_crit = 0.001_DP
INTEGER :: fcp_mdiis_size = 4
REAL(DP) :: fcp_mdiis_step = 0.2_DP
REAL(DP) :: fcp_tot_charge_first = 0.0_DP
REAL(DP) :: fcp_tot_charge_last = 0.0_DP
END MODULE fcp_variables

136
Modules/input_parameters.f90
View File

@ -255,6 +255,7 @@ MODULE input_parameters
LOGICAL :: lecrpa = .FALSE.
! if true symmetry in scf run is neglected for RPA Ec calculation
!
LOGICAL :: lfcp = .FALSE. ! FCP calculation. enabled if .true.
LOGICAL :: tqmmm = .FALSE. ! QM/MM coupling. enabled if .true.
@ -271,8 +272,6 @@ MODULE input_parameters
! if memory = 'large' then QE tries to use (when implemented) algorithms using more memory
! to enhance performance.
LOGICAL :: lfcpopt = .FALSE. ! FCP optimisation switch
LOGICAL :: lfcpdyn = .FALSE. ! FCP thermostat enabled if .true.
!
! location of xml input according to xsd schema
CHARACTER(len=256) :: input_xml_schema_file = ' '
@ -283,8 +282,8 @@ MODULE input_parameters
forc_conv_thr, pseudo_dir, disk_io, tefield, dipfield, lberry, &
gdir, nppstr, wf_collect, lelfield, nberrycyc, refg, &
tefield2, saverho, tabps, lkpoint_dir, use_wannier, lecrpa, &
tqmmm, vdw_table_name, lorbm, memory, point_label_type, &
lfcpopt, lfcpdyn, input_xml_schema_file, gate
lfcp, tqmmm, vdw_table_name, lorbm, memory, point_label_type, &
input_xml_schema_file, gate
!
!=----------------------------------------------------------------------------=!
! SYSTEM Namelist Input Parameters
@ -578,33 +577,26 @@ MODULE input_parameters
! if esm_debug is .TRUE., calculate v_hartree and v_local
! for abs(gp)<=esm_debug_gpmax (gp is integer and has tpiba unit)
REAL(DP) :: fcp_mu = 0.0_DP
! target Fermi energy
LOGICAL :: lgcscf = .FALSE.
! if .TRUE., GC-SCF is used
REAL(DP) :: fcp_mass = 10000.0_DP
! mass for the FCP
LOGICAL :: gcscf_ignore_mun = .FALSE.
! if .TRUE., ignore the term of -mu * N
REAL(DP) :: fcp_tempw = 300.0_DP
! target temperature for the FCP dynamics
REAL(DP) :: gcscf_mu = 0.0_DP
! target Fermi energy of GC-SCF (in eV)
CHARACTER(LEN=8) :: fcp_relax = 'lm'
! 'lm': line minimisation
! 'mdiis': MDIIS algorithm
REAL(DP) :: gcscf_conv_thr = 1.0E-2_DP
! convergence threshold of GC-SCF (in eV)
CHARACTER(len=8) :: fcp_relax_allowed(2)
DATA fcp_relax_allowed / 'lm', 'mdiis' /
REAL(DP) :: gcscf_gk = 0.4_DP
! wavenumber shift for Kerker operator (in 1/bohr)
REAL(DP) :: fcp_relax_step = 0.5_DP
! step size for steepest descent
REAL(DP) :: gcscf_gh = 1.5_DP
! wavenumber shift for Hartree metric (in 1/bohr)
REAL(DP) :: fcp_relax_crit = 0.001_DP
! threshold for force acting on FCP
INTEGER :: fcp_mdiis_size = 4
! size of MDIIS algorism
REAL(DP) :: fcp_mdiis_step = 0.2_DP
! step width of MDIIS algorism
REAL(DP) :: gcscf_beta = 0.05_DP
! mixing rate of Fermi energy
INTEGER :: space_group = 0
! space group number for coordinates given in crystallographic form
@ -639,7 +631,7 @@ MODULE input_parameters
edir, emaxpos, eopreg, eamp, smearing, starting_ns_eigenvalue, &
U_projection_type, input_dft, la2F, assume_isolated, &
nqx1, nqx2, nqx3, ecutfock, localization_thr, scdm, ace, &
scdmden, scdmgrd, nscdm, n_proj, &
scdmden, scdmgrd, nscdm, n_proj, &
exxdiv_treatment, x_gamma_extrapolation, yukawa, ecutvcut, &
exx_fraction, screening_parameter, ref_alat, &
noncolin, lspinorb, starting_spin_angle, lambda, angle1, angle2, &
@ -653,8 +645,9 @@ MODULE input_parameters
xdm, xdm_a1, xdm_a2, &
step_pen, A_pen, sigma_pen, alpha_pen, no_t_rev, &
esm_bc, esm_efield, esm_w, esm_nfit, esm_debug, esm_debug_gpmax, &
esm_a, esm_zb, fcp_mu, fcp_mass, fcp_tempw, fcp_relax, &
fcp_relax_step, fcp_relax_crit, fcp_mdiis_size, fcp_mdiis_step, &
esm_a, esm_zb, &
lgcscf, gcscf_ignore_mun, gcscf_mu, gcscf_conv_thr, &
gcscf_gk, gcscf_gh, gcscf_beta, &
space_group, uniqueb, origin_choice, rhombohedral, &
zgate, relaxz, block, block_1, block_2, block_height, mbd_vdw
@ -1178,6 +1171,8 @@ MODULE input_parameters
REAL(DP) :: w_1 = 0.5E-1_DP
REAL(DP) :: w_2 = 0.5_DP
LOGICAL :: ignore_wolfe = .false.
LOGICAL :: l_mplathe=.false. !if true apply Muller Plathe strategy
INTEGER :: n_muller=0!number of intermediate sub-cells
INTEGER :: np_muller=1!period for velocity exchange
@ -1192,8 +1187,8 @@ MODULE input_parameters
refold_pos, upscale, delta_t, pot_extrapolation, &
wfc_extrapolation, nraise, remove_rigid_rot, &
trust_radius_max, trust_radius_min, &
trust_radius_ini, w_1, w_2, bfgs_ndim,l_mplathe, &
n_muller,np_muller,l_exit_muller
trust_radius_ini, w_1, w_2, bfgs_ndim, ignore_wolfe, &
l_mplathe, n_muller,np_muller,l_exit_muller
!=----------------------------------------------------------------------------=!
@ -1400,6 +1395,87 @@ MODULE input_parameters
! END manual
! ----------------------------------------------------------------------
!
!=----------------------------------------------------------------------------=!
! FCP Namelist Input Parameters
!=----------------------------------------------------------------------------=!
!
REAL(DP) :: fcp_mu = 0.0_DP
! target Fermi energy (in eV)
CHARACTER(LEN=16) :: fcp_dynamics = 'none'
! 'none': Not specified
! 'lm': Line-Minimization
! 'newton': Newton-Raphson algorithm (with DIIS)
! 'bfgs': BFGS algorithm (coupling with ions)
! 'damp': Damped dynamics (quick-min Verlet)
! 'verlet': Verlet dynamics
! 'velocity-verlet': Velocity-Verlet dynamics
CHARACTER(LEN=16) :: fcp_dynamics_allowed(7)
DATA fcp_dynamics_allowed / 'none', 'lm', 'newton', 'bfgs', &
'damp', 'verlet', 'velocity-verlet' /
REAL(DP) :: fcp_conv_thr = 1.0E-2_DP
! convergence threshold for FCP relaxation (in eV)
INTEGER :: fcp_ndiis = 4
! size of DIIS for Newton-Raphson algorithm
REAL(DP) :: fcp_rdiis = 1.0_DP
! step of DIIS for Newton-Raphson algorithm
REAL(DP) :: fcp_mass = -1.0_DP
! mass for the FCP
REAL(DP) :: fcp_velocity = 0.0_DP
! initial velocity for the FCP
CHARACTER(LEN=80) :: fcp_temperature = 'not_controlled'
! fcp_temperature = 'rescaling' | 'rescale-v' | 'rescale-T' | 'reduce-T' |
! 'berendsen' | 'andersen' | 'initial' | 'not_controlled'*
!
! 'rescaling' control FCP's temperature via velocity rescaling
! see parameters "fcp_tempw" and "fcp_tolp"
! 'rescale-v' control FCP's temperature via velocity rescaling
! see parameters "fcp_tempw" and "fcp_nraise"
! 'rescale-T' control FCP's temperature via velocity rescaling
! see parameter "fcp_delta_t"
! 'reduce-T' reduce FCP's temperature
! see parameters "fcp_nraise", "fcp_delta_t"
! 'berendsen' control FCP's temperature using "soft" velocity
! rescaling - see parameters "fcp_tempw" and "fcp_nraise"
! 'andersen' control FCP's temperature using Andersen thermostat
! see parameters "fcp_tempw" and "fcp_nraise"
! 'initial' initialize ion velocities to temperature fcp_tempw
! and leave uncontrolled further on
! 'not_controlled' FCP's temperature is not controlled
REAL(DP) :: fcp_tempw = 300.0_DP
! meaningful only with "fcp_temperature /= 'not_controlled' "
! value of the FCP's temperature (in Kelvin) forced
! by the temperature control
REAL(DP) :: fcp_tolp = 100.0_DP
! parameter to control temperature
REAL(DP) :: fcp_delta_t = 1.0_DP
! parameter to control temperature
INTEGER :: fcp_nraise = 1
! parameter to control temperature
LOGICAL :: freeze_all_atoms = .FALSE.
! freeze (or fix) all atoms.
! to perform relaxation or dynamics only with FCP.
NAMELIST / fcp / fcp_mu, fcp_dynamics, fcp_conv_thr, fcp_ndiis, fcp_rdiis, &
fcp_mass, fcp_velocity, fcp_temperature, &
fcp_tempw, fcp_tolp, fcp_delta_t, fcp_nraise, &
freeze_all_atoms
! END manual
! ----------------------------------------------------------------------
! ----------------------------------------------------------------

1
Modules/make.depend
View File

@ -101,7 +101,6 @@ exchange_gga.o : kind.o
exchange_lda_lsda.o : constants.o
exchange_lda_lsda.o : kind.o
expint.o : kind.o
fcp_variables.o : kind.o
fd_gradient.o : ../FFTXlib/fft_types.o
fd_gradient.o : ../FFTXlib/scatter_mod.o
fd_gradient.o : ../UtilXlib/mp.o

12
Modules/qes_bcast_module.f90
View File

@ -1379,6 +1379,10 @@ MODULE qes_bcast_module
CALL mp_bcast(obj%w1, ionode_id, comm)
CALL mp_bcast(obj%w2, ionode_id, comm)
!
CALL mp_bcast(obj%ignore_wolfe_ispresent, ionode_id, comm)
IF (obj%ignore_wolfe_ispresent) &
CALL mp_bcast(obj%ignore_wolfe, ionode_id, comm)
!
END SUBROUTINE qes_bcast_bfgs
!
!
@ -1476,9 +1480,9 @@ MODULE qes_bcast_module
CALL mp_bcast(obj%esm_ispresent, ionode_id, comm)
IF (obj%esm_ispresent) &
CALL qes_bcast_esm(obj%esm, ionode_id, comm)
CALL mp_bcast(obj%fcp_opt_ispresent, ionode_id, comm)
IF (obj%fcp_opt_ispresent) &
CALL mp_bcast(obj%fcp_opt, ionode_id, comm)
CALL mp_bcast(obj%fcp_ispresent, ionode_id, comm)
IF (obj%fcp_ispresent) &
CALL mp_bcast(obj%fcp, ionode_id, comm)
CALL mp_bcast(obj%fcp_mu_ispresent, ionode_id, comm)
IF (obj%fcp_mu_ispresent) &
CALL mp_bcast(obj%fcp_mu, ionode_id, comm)
@ -2331,4 +2335,4 @@ MODULE qes_bcast_module
END SUBROUTINE qes_bcast_scalarQuantity
!
!
END MODULE qes_bcast_module
END MODULE qes_bcast_module

22
Modules/qes_init_module.f90
View File

@ -1927,7 +1927,7 @@ MODULE qes_init_module
!
!
SUBROUTINE qes_init_bfgs(obj, tagname, ndim, trust_radius_min, trust_radius_max, trust_radius_init,&
w1, w2)
w1, w2, ignore_wolfe)
!
IMPLICIT NONE
!
@ -1939,6 +1939,7 @@ MODULE qes_init_module
REAL(DP),INTENT(IN) :: trust_radius_init
REAL(DP),INTENT(IN) :: w1
REAL(DP),INTENT(IN) :: w2
LOGICAL,OPTIONAL,INTENT(IN) :: ignore_wolfe
!
obj%tagname = TRIM(tagname)
obj%lwrite = .TRUE.
@ -1951,6 +1952,13 @@ MODULE qes_init_module
obj%w1 = w1
obj%w2 = w2
!
IF ( PRESENT(ignore_wolfe)) THEN
obj%ignore_wolfe_ispresent = .TRUE.
obj%ignore_wolfe = ignore_wolfe
ELSE
obj%ignore_wolfe_ispresent = .FALSE.
END IF
!
END SUBROUTINE qes_init_bfgs
!
!
@ -2075,7 +2083,7 @@ MODULE qes_init_module
END SUBROUTINE qes_init_symmetry_flags
!
!
SUBROUTINE qes_init_boundary_conditions(obj, tagname, assume_isolated, esm, fcp_opt, fcp_mu)
SUBROUTINE qes_init_boundary_conditions(obj, tagname, assume_isolated, esm, fcp, fcp_mu)
!
IMPLICIT NONE
!
@ -2083,7 +2091,7 @@ MODULE qes_init_module
CHARACTER(LEN=*), INTENT(IN) :: tagname
CHARACTER(LEN=*),INTENT(IN) :: assume_isolated
TYPE(esm_type),OPTIONAL,INTENT(IN) :: esm
LOGICAL,OPTIONAL,INTENT(IN) :: fcp_opt
LOGICAL,OPTIONAL,INTENT(IN) :: fcp
REAL(DP),OPTIONAL,INTENT(IN) :: fcp_mu
!
obj%tagname = TRIM(tagname)
@ -2097,11 +2105,11 @@ MODULE qes_init_module
ELSE
obj%esm_ispresent = .FALSE.
END IF
IF ( PRESENT(fcp_opt)) THEN
obj%fcp_opt_ispresent = .TRUE.
obj%fcp_opt = fcp_opt
IF ( PRESENT(fcp)) THEN
obj%fcp_ispresent = .TRUE.
obj%fcp = fcp
ELSE
obj%fcp_opt_ispresent = .FALSE.
obj%fcp_ispresent = .FALSE.
END IF
IF ( PRESENT(fcp_mu)) THEN
obj%fcp_mu_ispresent = .TRUE.

47
Modules/qes_read_module.f90
View File

@ -5628,7 +5628,6 @@ MODULE qes_read_module
obj%diago_david_ndim_ispresent = .FALSE.
END IF
!
!
obj%lwrite = .TRUE.
!
END SUBROUTINE qes_read_electron_control
@ -6205,6 +6204,34 @@ MODULE qes_read_module
END IF
END IF
!
tmp_node_list => getElementsByTagname(xml_node, "ignore_wolfe")
tmp_node_list_size = getLength(tmp_node_list)
!
IF (tmp_node_list_size > 1) THEN
IF (PRESENT(ierr) ) THEN
CALL infomsg("qes_read:bfgsType","ignore_wolfe: too many occurrences")
ierr = ierr + 1
ELSE
CALL errore("qes_read:bfgsType","ignore_wolfe: too many occurrences",10)
END IF
END IF
!
IF (tmp_node_list_size>0) THEN
obj%ignore_wolfe_ispresent = .TRUE.
tmp_node => item(tmp_node_list, 0)
CALL extractDataContent(tmp_node, obj%ignore_wolfe, IOSTAT = iostat_)
IF ( iostat_ /= 0 ) THEN
IF ( PRESENT (ierr ) ) THEN
CALL infomsg("qes_read:bfgsType","error reading ignore_wolfe")
ierr = ierr + 1
ELSE
CALL errore ("qes_read:bfgsType","error reading ignore_wolfe",10)
END IF
END IF
ELSE
obj%ignore_wolfe_ispresent = .FALSE.
END IF
!
!
obj%lwrite = .TRUE.
!
@ -6893,32 +6920,32 @@ MODULE qes_read_module
obj%esm_ispresent = .FALSE.
END IF
!
tmp_node_list => getElementsByTagname(xml_node, "fcp_opt")
tmp_node_list => getElementsByTagname(xml_node, "fcp")
tmp_node_list_size = getLength(tmp_node_list)
!
IF (tmp_node_list_size > 1) THEN
IF (PRESENT(ierr) ) THEN
CALL infomsg("qes_read:boundary_conditionsType","fcp_opt: too many occurrences")
CALL infomsg("qes_read:boundary_conditionsType","fcp: too many occurrences")
ierr = ierr + 1
ELSE
CALL errore("qes_read:boundary_conditionsType","fcp_opt: too many occurrences",10)
CALL errore("qes_read:boundary_conditionsType","fcp: too many occurrences",10)
END IF
END IF
!
IF (tmp_node_list_size>0) THEN
obj%fcp_opt_ispresent = .TRUE.
obj%fcp_ispresent = .TRUE.
tmp_node => item(tmp_node_list, 0)
CALL extractDataContent(tmp_node, obj%fcp_opt , IOSTAT = iostat_)
CALL extractDataContent(tmp_node, obj%fcp , IOSTAT = iostat_)
IF ( iostat_ /= 0 ) THEN
IF ( PRESENT (ierr ) ) THEN
CALL infomsg("qes_read:boundary_conditionsType","error reading fcp_opt")
CALL infomsg("qes_read:boundary_conditionsType","error reading fcp")
ierr = ierr + 1
ELSE
CALL errore ("qes_read:boundary_conditionsType","error reading fcp_opt",10)
CALL errore ("qes_read:boundary_conditionsType","error reading fcp",10)
END IF
END IF
ELSE
obj%fcp_opt_ispresent = .FALSE.
obj%fcp_ispresent = .FALSE.
END IF
!
tmp_node_list => getElementsByTagname(xml_node, "fcp_mu")
@ -10954,4 +10981,4 @@ MODULE qes_read_module
END SUBROUTINE qes_read_scalarQuantity
!
!
END MODULE qes_read_module
END MODULE qes_read_module

5
Modules/qes_reset_module.f90
View File

@ -1093,6 +1093,7 @@ MODULE qes_reset_module
obj%lwrite = .FALSE.
obj%lread = .FALSE.
!
obj%ignore_wolfe_ispresent = .FALSE.
!
END SUBROUTINE qes_reset_bfgs
!
@ -1156,7 +1157,7 @@ MODULE qes_reset_module
IF (obj%esm_ispresent) &
CALL qes_reset_esm(obj%esm)
obj%esm_ispresent = .FALSE.
obj%fcp_opt_ispresent = .FALSE.
obj%fcp_ispresent = .FALSE.
obj%fcp_mu_ispresent = .FALSE.
!
END SUBROUTINE qes_reset_boundary_conditions
@ -1789,4 +1790,4 @@ MODULE qes_reset_module
END SUBROUTINE qes_reset_scalarQuantity
!
!
END MODULE qes_reset_module
END MODULE qes_reset_module

9
Modules/qes_types_module.f90
View File

@ -688,6 +688,9 @@ MODULE qes_types_module
REAL(DP) :: w1
REAL(DP) :: w2
!
LOGICAL :: ignore_wolfe_ispresent = .FALSE.
LOGICAL :: ignore_wolfe
!
END TYPE bfgs_type
!
TYPE :: md_type
@ -1165,8 +1168,8 @@ MODULE qes_types_module
CHARACTER(len=256) :: assume_isolated
LOGICAL :: esm_ispresent = .FALSE.
TYPE(esm_type) :: esm
LOGICAL :: fcp_opt_ispresent = .FALSE.
LOGICAL :: fcp_opt
LOGICAL :: fcp_ispresent = .FALSE.
LOGICAL :: fcp
LOGICAL :: fcp_mu_ispresent = .FALSE.
REAL(DP) :: fcp_mu
!
@ -1445,4 +1448,4 @@ MODULE qes_types_module
END TYPE espresso_type
!
!
END MODULE qes_types_module
END MODULE qes_types_module

15
Modules/qes_write_module.f90
View File

@ -1453,6 +1453,11 @@ MODULE qes_write_module
CALL xml_NewElement(xp, 'w2')
CALL xml_addCharacters(xp, obj%w2, fmt='s16')
CALL xml_EndElement(xp, 'w2')
IF (obj%ignore_wolfe_ispresent) THEN
CALL xml_NewElement(xp, "ignore_wolfe")
CALL xml_addCharacters(xp, obj%ignore_wolfe)
CALL xml_EndElement(xp, "ignore_wolfe")
END IF
CALL xml_EndElement(xp, TRIM(obj%tagname))
END SUBROUTINE qes_write_bfgs
@ -1591,10 +1596,10 @@ MODULE qes_write_module
IF (obj%esm_ispresent) THEN
CALL qes_write_esm (xp, obj%esm)
END IF
IF (obj%fcp_opt_ispresent) THEN
CALL xml_NewElement(xp, "fcp_opt")
CALL xml_addCharacters(xp, obj%fcp_opt)
CALL xml_EndElement(xp, "fcp_opt")
IF (obj%fcp_ispresent) THEN
CALL xml_NewElement(xp, "fcp")
CALL xml_addCharacters(xp, obj%fcp)
CALL xml_EndElement(xp, "fcp")
END IF
IF (obj%fcp_mu_ispresent) THEN
CALL xml_NewElement(xp, "fcp_mu")
@ -2566,4 +2571,4 @@ MODULE qes_write_module
END SUBROUTINE qes_write_scalarQuantity
!
END MODULE qes_write_module
END MODULE qes_write_module

34
Modules/qexsd_input.f90
View File

@ -331,7 +331,7 @@ MODULE qexsd_input
refold_pos,pot_extrapolation,wfc_extrapolation,&
ion_temperature,tempw,tolp,delta_t,nraise,dt,&
bfgs_ndim,trust_radius_min,trust_radius_max,&
trust_radius_init,w_1,w_2)
trust_radius_init,w_1,w_2,ignore_wolfe)
!--------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
@ -341,6 +341,7 @@ MODULE qexsd_input
ion_temperature
REAL(DP),OPTIONAL,INTENT(IN) :: upscale, tempw,tolp,delta_t,trust_radius_min,trust_radius_max,&
trust_radius_init,w_1,w_2
LOGICAL,INTENT(IN) :: ignore_wolfe
INTEGER,INTENT(IN) :: nraise,bfgs_ndim
REAL(DP),INTENT(IN) :: dt
LOGICAL,OPTIONAL,INTENT(IN) :: remove_rigid_rot,refold_pos
@ -356,7 +357,7 @@ MODULE qexsd_input
ALLOCATE (bfgs_obj)
CALL qes_init (bfgs_obj,"bfgs",ndim=bfgs_ndim,trust_radius_min=trust_radius_min,&
trust_radius_max=trust_radius_max,trust_radius_init=trust_radius_init,&
w1=w_1,w2=w_2)
w1=w_1,w2=w_2,ignore_wolfe=ignore_wolfe)
ELSE IF(TRIM(ion_dynamics)=="verlet" .OR. TRIM(ion_dynamics)=="langevin" .OR. &
TRIM(ion_dynamics) == "langevin-smc" ) THEN
ALLOCATE(md_obj)
@ -443,7 +444,7 @@ MODULE qexsd_input
!
!
!--------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_boundary_conditions(obj,assume_isolated,esm_bc, fcp_opt, fcp_mu, esm_nfit,esm_w, esm_efield)
SUBROUTINE qexsd_init_boundary_conditions(obj, assume_isolated, esm_bc, esm_nfit, esm_w, esm_efield, fcp, fcp_mu)
!--------------------------------------------------------------------------------------------
!
IMPLICIT NONE
@ -451,7 +452,7 @@ MODULE qexsd_input
TYPE (boundary_conditions_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: assume_isolated
CHARACTER(LEN=*),OPTIONAL,INTENT(IN) :: esm_bc
LOGICAL,OPTIONAL,INTENT(IN) :: fcp_opt
LOGICAL,OPTIONAL,INTENT(IN) :: fcp
REAL(DP),OPTIONAL,INTENT(IN) :: fcp_mu
INTEGER,OPTIONAL,INTENT(IN) :: esm_nfit
REAL(DP),OPTIONAL,INTENT(IN) :: esm_w,esm_efield
@ -460,16 +461,29 @@ MODULE qexsd_input
LOGICAL :: esm_ispresent = .FALSE.
CHARACTER(LEN=*),PARAMETER :: TAGNAME="boundary_conditions"
!
esm_ispresent = .FALSE.
!
IF ( TRIM(assume_isolated) .EQ. "esm" ) THEN
esm_ispresent = .TRUE.
ALLOCATE(esm_obj)
CALL qes_init (esm_obj,"esm",bc=TRIM(esm_bc),nfit=esm_nfit,w=esm_w,efield=esm_efield)
ALLOCATE(esm_obj)
CALL qes_init (esm_obj, "esm", BC=TRIM(esm_bc), NFIT=esm_nfit, W=esm_w, EFIELD=esm_efield)
END IF
CALL qes_init (obj,TAGNAME,ASSUME_ISOLATED =assume_isolated, FCP_OPT= fcp_opt, FCP_MU = fcp_mu, ESM = esm_obj)
IF ( esm_ispresent ) THEN
!
IF (esm_ispresent) THEN
IF (PRESENT(fcp)) THEN
CALL qes_init (obj, TAGNAME, ASSUME_ISOLATED=assume_isolated, ESM=esm_obj, FCP=fcp, FCP_MU=fcp_mu)
ELSE
CALL qes_init (obj, TAGNAME, ASSUME_ISOLATED=assume_isolated, ESM=esm_obj)
END IF
ELSE
CALL qes_init (obj, TAGNAME, ASSUME_ISOLATED=assume_isolated)
END IF
!
IF (esm_ispresent) THEN
CALL qes_reset (esm_obj)
DEALLOCATE(esm_obj)
END IF
DEALLOCATE(esm_obj)
END IF
!
END SUBROUTINE qexsd_init_boundary_conditions
!
!

244
Modules/read_namelists.f90
View File

@ -29,7 +29,11 @@ MODULE read_namelists_module
!
REAL(DP), PARAMETER :: sm_not_set = -20.0_DP
!
PUBLIC :: read_namelists, sm_not_set
REAL(DP), PARAMETER :: fcp_not_set = 1.0E+99_DP
!
REAL(DP), PARAMETER :: gcscf_not_set = 1.0E+99_DP
!
PUBLIC :: read_namelists, sm_not_set, fcp_not_set, gcscf_not_set
PUBLIC :: check_namelist_read ! made public upon request of A.Jay
! FIXME: should the following ones be public?
PUBLIC :: control_defaults, system_defaults, &
@ -126,14 +130,12 @@ MODULE read_namelists_module
lorbm = .FALSE.
nberrycyc = 1
lecrpa = .FALSE.
lfcp = .FALSE.
tqmmm = .FALSE.
!
saverho = .TRUE.
memory = 'default'
!
lfcpopt = .FALSE.
lfcpdyn = .FALSE.
!
CALL get_environment_variable( 'QEXML', input_xml_schema_file )
!
RETURN
@ -312,16 +314,15 @@ MODULE read_namelists_module
esm_debug=.FALSE.
esm_debug_gpmax=0
!
! ... FCP
! ... GC-SCF
!
fcp_mu = 0.0_DP
fcp_mass = 10000.0_DP
fcp_tempw = 0.0_DP
fcp_relax = 'lm'
fcp_relax_step = 0.5_DP
fcp_relax_crit = 0.001_DP
fcp_mdiis_size = 4
fcp_mdiis_step = 0.2_DP
lgcscf = .FALSE.
gcscf_ignore_mun = .FALSE.
gcscf_mu = gcscf_not_set
gcscf_conv_thr = 1.0E-2_DP
gcscf_gk = 0.4_DP
gcscf_gh = 1.5_DP
gcscf_beta = 0.05_DP
!
! ... Wyckoff
!
@ -538,6 +539,7 @@ MODULE read_namelists_module
trust_radius_ini = 0.5_DP ! bohr
w_1 = 0.01_DP
w_2 = 0.50_DP
ignore_wolfe = .FALSE.
!
l_mplathe=.false.
n_muller=0
@ -703,6 +705,68 @@ MODULE read_namelists_module
!
!=----------------------------------------------------------------------=!
!
! Variables initialization for Namelist FCP
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE fcp_defaults( prog, ions_are_set )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
LOGICAL, INTENT(IN) :: ions_are_set
!
!
fcp_mu = fcp_not_set
!
IF ( .NOT. ions_are_set ) THEN
!
! ... ( 'none' | 'lm' | 'newton' | 'bfgs' | 'damp' | 'verlet' | 'velocity-verlet' )
!
fcp_dynamics = 'none'
!
END IF
!
fcp_conv_thr = 1.0E-2_DP
fcp_ndiis = 4
fcp_rdiis = 1.0_DP
fcp_mass = -1.0_DP ! will initialize at iosys_fcp
fcp_velocity = fcp_not_set
!
IF ( ions_are_set ) THEN
!
! ... ( 'rescaling' | 'rescale-v' | 'rescale-T' | 'reduce-T' |
! 'berendsen' | 'andersen' | 'initial' | 'not_controlled' )
!
fcp_temperature = ion_temperature
fcp_tempw = tempw
fcp_tolp = tolp
fcp_delta_t = delta_t
fcp_nraise = nraise
!
ELSE
!
! ... ( 'not_controlled' | 'rescaling' | 'rescale-v' | 'rescale-T' |
! 'reduce-T' | 'berendsen' | 'andersen' | 'initial' )
!
fcp_temperature = 'not_controlled'
fcp_tempw = 300.0_DP
fcp_tolp = 100.0_DP
fcp_delta_t = 1.0_DP
fcp_nraise = 1
!
END IF
!
freeze_all_atoms = .FALSE.
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist CONTROL
!
!=----------------------------------------------------------------------=!
@ -754,10 +818,9 @@ MODULE read_namelists_module
CALL mp_bcast( saverho, ionode_id, intra_image_comm )
CALL mp_bcast( lecrpa, ionode_id, intra_image_comm )
CALL mp_bcast( tqmmm, ionode_id, intra_image_comm )
CALL mp_bcast( lfcp, ionode_id, intra_image_comm )
CALL mp_bcast( vdw_table_name,ionode_id, intra_image_comm )
CALL mp_bcast( memory, ionode_id, intra_image_comm )
CALL mp_bcast( lfcpopt, ionode_id, intra_image_comm )
CALL mp_bcast( lfcpdyn, ionode_id, intra_image_comm )
CALL mp_bcast( input_xml_schema_file, ionode_id, intra_image_comm )
CALL mp_bcast( gate, ionode_id, intra_image_comm ) !TB
CALL mp_bcast( mbd_vdw, ionode_id, intra_image_comm ) !GSz
@ -917,17 +980,15 @@ MODULE read_namelists_module
CALL mp_bcast( esm_debug, ionode_id, intra_image_comm )
CALL mp_bcast( esm_debug_gpmax, ionode_id, intra_image_comm )
!
! ... FCP
!
CALL mp_bcast( fcp_mu, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_mass, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_tempw, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_relax, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_relax_step, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_relax_crit, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_mdiis_size, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_mdiis_step, ionode_id, intra_image_comm )
! ... GC-SCF method broadcast
!
CALL mp_bcast( lgcscf, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_ignore_mun, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_mu, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_gk, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_gh, ionode_id, intra_image_comm )
CALL mp_bcast( gcscf_beta, ionode_id, intra_image_comm )
!
! ... space group information
!
@ -1122,6 +1183,7 @@ MODULE read_namelists_module
CALL mp_bcast( trust_radius_ini, ionode_id, intra_image_comm )
CALL mp_bcast( w_1, ionode_id, intra_image_comm )
CALL mp_bcast( w_2, ionode_id, intra_image_comm )
CALL mp_bcast( ignore_wolfe, ionode_id, intra_image_comm )
!
CALL mp_bcast(l_mplathe, ionode_id, intra_image_comm )
CALL mp_bcast(n_muller, ionode_id, intra_image_comm )
@ -1295,7 +1357,40 @@ MODULE read_namelists_module
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist FCP
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE fcp_bcast()
!-----------------------------------------------------------------------
!
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
CALL mp_bcast( fcp_mu, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_dynamics, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_conv_thr, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_ndiis, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_rdiis, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_mass, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_velocity, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_temperature, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_tempw, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_tolp, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_delta_t, ionode_id, intra_image_comm )
CALL mp_bcast( fcp_nraise, ionode_id, intra_image_comm )
CALL mp_bcast( freeze_all_atoms, ionode_id, intra_image_comm )
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
@ -1510,17 +1605,30 @@ MODULE read_namelists_module
!
IF ( gate .and. tot_charge == 0 ) &
CALL errore(sub_name, ' charged plane (gate) to compensate tot_charge of 0', 1)
!
! ... control on GC-SCF variables
!
IF( lgcscf ) THEN
!
IF( gcscf_mu == gcscf_not_set ) &
CALL errore( sub_name,' gcscf_mu is not set ', 1 )
!
IF( gcscf_conv_thr < 0.0_DP ) &
CALL errore( sub_name,' gcscf_conv_thr out of range ',1)
!
IF( gcscf_gk <= 0.0_DP ) &
CALL errore( sub_name,' gcscf_gk out of range ',1)
!
IF( gcscf_gh <= 0.0_DP ) &
CALL errore( sub_name,' gcscf_gh out of range ',1)
!
IF( gcscf_beta < 0.0_DP .OR. 1.0_DP < gcscf_beta ) &
CALL errore( sub_name,' gcscf_beta out of range ',1)
!
END IF
!
RETURN
!
! ... control on FCP variables
!
allowed = .FALSE.
DO i = 1, SIZE(fcp_relax_allowed)
IF( TRIM(fcp_relax) == fcp_relax_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore(sub_name, ' fcp_relax '''//TRIM(fcp_relax)//''' not allowed ', 1)
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
@ -1705,6 +1813,53 @@ MODULE read_namelists_module
!
!=----------------------------------------------------------------------=!
!
! Check input values for Namelist FCP
!
!=----------------------------------------------------------------------=!
!
!-----------------------------------------------------------------------
SUBROUTINE fcp_checkin( prog )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
CHARACTER(LEN=20) :: sub_name = ' fcp_checkin '
INTEGER :: i
LOGICAL :: allowed = .FALSE.
!
!
IF( fcp_mu == fcp_not_set ) &
CALL errore( sub_name,' fcp_mu is not set ', 1 )
!
allowed = .FALSE.
DO i = 1, SIZE(fcp_dynamics_allowed)
IF( TRIM(fcp_dynamics) == fcp_dynamics_allowed(i) ) allowed = .TRUE.
END DO
IF( .NOT. allowed ) &
CALL errore(sub_name, ' fcp_dynamics '''//TRIM(fcp_dynamics)//''' not allowed ', 1)
!
IF( fcp_conv_thr < 0.0_DP ) &
CALL errore( sub_name,' fcp_conv_thr out of range ', 1 )
!
IF( fcp_ndiis <= 0 ) &
CALL errore( sub_name,' fcp_ndiis out of range ', 1 )
!
IF( fcp_rdiis <= 0.0_DP ) &
CALL errore( sub_name,' fcp_rdiis out of range ', 1 )
!
!IF( fcp_mass <= 0.0_DP ) &
! CALL errore( sub_name,' fcp_mass out of range ', 1 )
!
IF( fcp_tempw <= 0.0_DP ) &
CALL errore( sub_name,' fcp_tempw out of range ', 1 )
!
RETURN
!
END SUBROUTINE
!
!=----------------------------------------------------------------------=!
!
! Set values according to the "calculation" variable
!
!=----------------------------------------------------------------------=!
@ -1767,6 +1922,7 @@ MODULE read_namelists_module
ion_dynamics = 'damp'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'bfgs'
IF (lfcp) fcp_dynamics = 'bfgs'
END IF
CASE ( 'md', 'cp' )
IF( prog == 'CP' ) THEN
@ -1774,6 +1930,7 @@ MODULE read_namelists_module
ion_dynamics = 'verlet'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'verlet'
IF (lfcp) fcp_dynamics = 'velocity-verlet'
END IF
CASE ('vc-relax')
IF( prog == 'CP' ) THEN
@ -1783,6 +1940,7 @@ MODULE read_namelists_module
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'bfgs'
cell_dynamics= 'bfgs'
IF (lfcp) fcp_dynamics = 'bfgs'
END IF
CASE ( 'vc-md', 'vc-cp' )
IF( prog == 'CP' ) THEN
@ -1890,6 +2048,7 @@ MODULE read_namelists_module
CALL electrons_defaults( prog )
CALL ions_defaults( prog )
CALL cell_defaults( prog )
CALL fcp_defaults( prog, .FALSE. )
!
! ... Here start reading standard input file
!
@ -2017,6 +2176,21 @@ MODULE read_namelists_module
CALL wannier_ac_bcast()
CALL wannier_ac_checkin( prog )
!
! ... FCP namelist
!
IF( lfcp ) THEN
CALL fcp_defaults( prog, .TRUE. )
!
ios = 0
IF( ionode ) THEN
READ( unit_loc, fcp, iostat = ios )
END IF
CALL check_namelist_read(ios, unit_loc, "fcp")
!
CALL fcp_bcast( )
CALL fcp_checkin( prog )
END IF
!
RETURN
!
END SUBROUTINE read_namelists

3
NEB/CMakeLists.txt
View File

@ -4,7 +4,10 @@ set(sources
src/engine_to_path_alat.f90
src/engine_to_path_nat.f90
src/engine_to_path_fix_atom_pos.f90
src/engine_to_path_tot_charge.f90
src/fcp_opt_routines.f90
src/fcp_variables.f90
src/gcscf_variables.f90
src/input.f90
src/path_base.f90
src/path_formats.f90

74
NEB/Doc/INPUT_NEB.def
View File

@ -11,6 +11,22 @@ set card_ATOMIC_POSITIONS {
}
}
set card_TOTAL_CHARGE {
card TOTAL_CHARGE {
label {
Optional card, needed only if @ref lfcp == .TRUE.
}
syntax {
list tot_charge_list -type REAL {
format { tot_charge }
info {
tot_charge is the total charge of the system.
}
}
}
}
}
# standard *.def description follows
input_description -distribution {Quantum Espresso} -package NEB -program neb.x {
@ -55,10 +71,13 @@ input_description -distribution {Quantum Espresso} -package NEB -program neb.x {
@b BEGIN_POSITIONS
@b FIRST_IMAGE
...pw ATOMIC_POSITIONS card
...pw TOTAL_CHARGE card (only for FCP)
@b INTERMEDIATE_IMAGE
...pw ATOMIC_POSITIONS card
...pw TOTAL_CHARGE card (only for FCP)
@b LAST_IMAGE
...pw ATOMIC_POSITIONS card
...pw TOTAL_CHARGE card (only for FCP)
@b END_POSITIONS
... other pw specific cards
@b END_ENGINE_INPUT
@ -245,7 +264,7 @@ input_description -distribution {Quantum Espresso} -package NEB -program neb.x {
}
}
var lfcpopt -type LOGICAL {
var lfcp -type LOGICAL {
see { fcp_mu }
default { .FALSE. }
info {
@ -253,39 +272,50 @@ input_description -distribution {Quantum Espresso} -package NEB -program neb.x {
calculation with ESM method (assume_isolated = 'esm' and
esm_bc = 'bc2' or 'bc3' must be set in SYSTEM namelist).
@ref fcp_mu gives the target Fermi energy.
See the header of PW/src/fcp.f90 for documentation
See the header of PW/src/fcp_module.f90 for documentation
}
}
var fcp_mu -type REAL {
see { lfcpopt }
see { lfcp }
default { 0.d0 }
info {
If @ref lfcpopt == .TRUE., gives the target Fermi energy [Ry].
If @ref lfcp == .TRUE., gives the target Fermi energy [eV].
One can specify the total charge of the system for the first
and last image by giving @ref fcp_tot_charge_first and @ref fcp_tot_charge_last
and last image by giving @ref TOTAL_CHARGE cards
so that the Fermi energy of these systems will be the target value,
otherwise @ref first_last_opt should be .TRUE.
otherwise @ref first_last_opt should be .TRUE.
}
}
var fcp_tot_charge_first -type REAL {
see { lfcpopt }
default { 0.d0 }
var fcp_thr -type REAL {
see { lfcp }
default { 0.01D0 V }
info {
Total charge of the system ('tot_charge') for the first image.
Initial 'tot_charge' for intermediate images will be given by
linear interpolation of @ref fcp_tot_charge_first and @ref fcp_tot_charge_last
The simulation stops when the error ( the maximum of the force
acting on the FCP in V ) is less than fcp_thr.
}
}
var fcp_tot_charge_last -type REAL {
see { lfcpopt }
default { 0.d0 }
info {
Total charge of the system ('tot_charge') for the last image.
Initial 'tot_charge' for intermediate images will be given by
linear interpolation of @ref fcp_tot_charge_first and @ref fcp_tot_charge_last
var fcp_scheme -type CHARACTER {
see { lfcp }
default { 'lm' }
options {
info {
Specify the type of optimization scheme for FCP:
}
opt -val 'lm' {
Line-Minimization method.
}
opt -val 'newton' {
Newton-Raphson method with diagonal hessian matrix.
Also, coupling with DIIS.
}
opt -val 'coupled' {
Coupled method with ionic positions.
This is available only if @ref opt_scheme == 'broyden',
or 'broyden2'.
}
}
}
}
@ -339,12 +369,14 @@ input_description -distribution {Quantum Espresso} -package NEB -program neb.x {
Atomic positions for all the images are specified within the @ref BEGIN_POSITIONS / END_POSITIONS
supercard, where each instance of @ref ATOMIC_POSITIONS card is prefixed either by @ref FIRST_IMAGE,
@ref INTERMEDIATE_IMAGE, or @ref LAST_IMAGE keywords.
IF @ref lfcp == .TRUE., total charges for all images have to be specified with @ref TOTAL_CHARGE cards.
Note that intermediate images are optional, i.e., there can be none or any number of
@ref INTERMEDIATE_IMAGE images.
}
supercard FIRST_IMAGE {
eval $card_ATOMIC_POSITIONS
eval $card_TOTAL_CHARGE
}
optional {
@ -352,17 +384,19 @@ input_description -distribution {Quantum Espresso} -package NEB -program neb.x {
There can be any number (including zero) of INTERMEDIATE_IMAGE supercards.
} {
eval $card_ATOMIC_POSITIONS
eval $card_TOTAL_CHARGE
}
}
supercard LAST_IMAGE {
eval $card_ATOMIC_POSITIONS
eval $card_TOTAL_CHARGE
}
}
message {
Here can follow other @b pw specific @b cards ...
}
}
}
}
}

59
NEB/examples/ESM_example/README
View File

@ -1,26 +1,45 @@
This example shows how to calculate the minimum energy path (MEP)
by using the nudged elastic band (NEB) method in conjunction with
the Effective Screening Medium Method (ESM) and constant bias potential
(constant-mu) method.
This example shows how to calculate the minimum energy path (MEP)
by using the nudged elastic band (NEB) method in conjunction with
the Effective Screening Medium Method (ESM) and two constant bias potential
methods (FCP & GCSCF)
Before starting this example, see also examples for the ESM method in
pw.x (PW/examples/ESM_example).
Before starting this example, see also examples for the ESM method and
two constant bias potential methods (FCP & GCSCF) in pw.x
(PW/examples/ESM_example).
The example calculation proceeds as follows:
The example calculations are divided into the following three parts,
1) NEB example for ESM calculation (run_example_ESM)
2) NEB example for FCP calculation (run_example_FCP)
3) NEB example for GCSCF calculation (run_example_GCSCF)
1) make an NEB calculation for H atom diffusion on Al(001) surface with
ordinaly periodic boundary condition (no ESM),
(input=Al001+H_pbc.in, output=Al001+H_pbc.out). This calculation
shows the MEP of H atom (Bridge site -> top site -> bridge site).
This is a reference calculation for the following ESM calculations.
The 'run_example' file executes the above three calculations.
2) make an NEB calculation for H atom diffusion on Al(001) surface with
ESM (bc3), (input=Al001+H_bc3.in, output=Al001+H_bc3.out).
1) NEB example for ESM calculation (run_example_ESM)
1-1) make a NEB calculation for H atom diffusion on Al(001) surface with
ordinaly periodic boundary condition (no ESM),
(input=Al001+H_pbc.in, output=Al001+H_pbc.out). This calculation
shows the MEP of H atom (Bridge site -> top site -> bridge site).
This is a reference calculation for the following ESM calculations.
1-2) make an NEB calculation for H atom diffusion on Al(001) surface with
ESM (bc3),
(input=Al001+H_bc3.in, output=Al001+H_bc3.out).
3) repeat #2 under a constant bias potential (constant-mu) condition.
The target Fermi energy is set to that for the initial geometory
of #2 system. This Fermi energy is the reference of the bias potential.
2) NEB example for FCP calculation (run_example_FCP)
2-1) repeat #1-2 under a constant bias potential condition using FCP.
The target Fermi energy is set to that for the initial geometory
of #1-2 system. This Fermi energy is the reference of the bias potential.
(input=Al001+H_FCP_v00.in, output=Al001+H_FCP_v00.out).
2-2) repeat #2-1 but with a lower target Fermi energy (-0.5V)
(input=Al001+H_FCP_vm05.in, output=Al001+H_FCP_vm05.out).
2-3) repeat #2-1 but with a higher target Fermi energy (+0.5V)
(input=Al001+H_FCP_vp05.in, output=Al001+H_FCP_vp05.out).
4) repeat #3 but with a lower target Fermi energy (-0.5V)
5) repeat #3 but with a higher target Fermi energy (+0.5V)
3) NEB example for GCSCF calculation (run_example_GCSCF)
3-1) repeat #1-2 under a constant bias potential condition using GCSCF.
The target Fermi energy is set to that for the initial geometory
of #1-2 system. This Fermi energy is the reference of the bias potential.
(input=Al001+H_GCSCF_v00.in, output=Al001+H_GCSCF_v00.out).
3-2) repeat #2-1 but with a lower target Fermi energy (-0.5V)
(input=Al001+H_GCSCF_vm05.in, output=Al001+H_GCSCF_vm05.out).
3-3) repeat #2-1 but with a higher target Fermi energy (+0.5V)
(input=Al001+H_GCSCF_vp05.in, output=Al001+H_GCSCF_vp05.out).

41
NEB/examples/ESM_example/reference/Al001+H_FCP_v00.axsf Normal file
View File

@ -0,0 +1,41 @@
ANIMSTEPS 5
CRYSTAL
PRIMVEC
5.7269022844 0.0000000000 0.0000000000
0.0000000000 5.7269022844 0.0000000000
0.0000000000 0.0000000000 12.0000047808
PRIMCOORD 1
5 1
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341155 0.0000000000 0.0000000000 -0.0007103882
PRIMCOORD 2
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 0.7423588503 0.7423588503 1.3167455060 0.0000000000 0.0000000000 -0.0002133329
PRIMCOORD 3
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 1.4317199808 1.4317199808 0.7903386713 0.0000000000 0.0000000000 -0.0002541204
PRIMCOORD 4
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.1211181728 2.1211181728 1.3166720185 -0.0000000000 -0.0000000000 -0.0001921070
PRIMCOORD 5
5 1
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
H 2.8634511422 2.8634511422 1.6460341155 0.0000000000 0.0000000000 -0.0007113348

45
NEB/examples/ESM_example/reference/Al001+H_FCP_v00.crd Normal file
View File

@ -0,0 +1,45 @@
FIRST_IMAGE
TOTAL_CHARGE
0.0000000000
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
Al 5.4111384300 0.0000000000 0.0000000000 0 0 0
Al 0.0000000000 5.4111384300 0.0000000000 0 0 0
Al 5.4111384300 5.4111384300 0.0000000000 0 0 0
H 0.0000000000 0.0000000000 3.1105536700 0 0 1
INTERMEDIATE_IMAGE
TOTAL_CHARGE
0.0105144019
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 1.4028549132 1.4028549132 2.4882883822
INTERMEDIATE_IMAGE
TOTAL_CHARGE
0.0169610621
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 2.7055586509 2.7055586509 1.4935236344
INTERMEDIATE_IMAGE
TOTAL_CHARGE
0.0105079124
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 4.0083324246 4.0083324246 2.4881495109
LAST_IMAGE
TOTAL_CHARGE
0.0000000000
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 5.4111384300 5.4111384300 3.1105536700

5
NEB/examples/ESM_example/reference/Al001+H_FCP_v00.dat Normal file
View File

@ -0,0 +1,5 @@
0.0000000000 0.0000000000 0.0193306481
0.2491327657 -0.0681274812 0.0224521722
0.5000001947 0.0456345831 0.0069149688
0.7508701614 -0.0681229945 0.0226811668
1.0000000000 0.0000020363 0.0193564055

15
NEB/examples/ESM_example/reference/Al001+H_fcp0.in → NEB/examples/ESM_example/reference/Al001+H_FCP_v00.in
View File

@ -6,15 +6,20 @@ BEGIN_PATH_INPUT
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
lfcpopt = .TRUE.
fcp_mu = -0.332504
!
! FCP
!
lfcp = .TRUE.
fcp_mu = -4.5036 !eV
fcp_scheme = 'coupled'
fcp_thr = 0.02 !eV
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp0'
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
prefix = 'Al001+H_FCP_v00'
outdir = '/Users/otani/Program/q-e/tempdir/',
pseudo_dir = '/Users/otani/Program/q-e/pseudo/',
/
&SYSTEM
ibrav = 0,

251
NEB/examples/ESM_example/reference/Al001+H_FCP_v00.int Normal file
View File

@ -0,0 +1,251 @@
0.0000000000 0.0000000000
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0.9600000000 -0.0046514398
0.9640000000 -0.0038121661
0.9680000000 -0.0030471206
0.9720000000 -0.0023596282
0.9760000000 -0.0017530138
0.9800000000 -0.0012306024
0.9840000000 -0.0007957190
0.9880000000 -0.0004516885
0.9920000000 -0.0002018358
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1.0000000000 0.0000020363

1097
NEB/examples/ESM_example/reference/Al001+H_FCP_v00.out Normal file
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File diff suppressed because it is too large Load Diff

35
NEB/examples/ESM_example/reference/Al001+H_fcp1.path → NEB/examples/ESM_example/reference/Al001+H_FCP_v00.path
View File

@ -1,42 +1,49 @@
RESTART INFORMATION
28
37
50
0
NUMBER OF IMAGES
5
APPLY CONSTANT BIAS
T
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-25.3319525509
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
-25.3317583132
1.300000000000E+01 -1.654828390245E-01 1.021379834184E+02
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 0.000000000000 -0.000000000000 0.000621630713 0 0 1
0.000000000000 0.000000000000 3.110553670000 -0.000000000000 -0.000000000000 0.000375921254 0 0 1
Image: 2
-25.3346420834
-25.3342619520
1.298948559811E+01 -1.655784940335E-01 9.228622864790E+01
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
1.395792655485 1.395792655485 2.484046719327 -0.000000000000 -0.000000000000 -0.000289350881
1.402854913197 1.402854913197 2.488288382151 -0.000000000000 -0.000000000000 0.000112890910
Image: 3
-25.3313501830
-25.3300812732
1.298303893785E+01 -1.654507547288E-01 8.359221947692E+01
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
2.705559538116 2.705559538116 1.519462000858 0.000000000000 0.000000000000 0.000539214826
2.705558650932 2.705558650932 1.493523634426 -0.000000000000 -0.000000000000 0.000134474705
Image: 4
-25.3346421060
-25.3342617871
1.298949208761E+01 -1.655724388146E-01 9.228456640086E+01
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.015387308081 4.015387308081 2.483994200662 0.000000000000 0.000000000000 -0.000295068301
4.008332424642 4.008332424642 2.488149510938 0.000000000000 0.000000000000 0.000101658629
Image: 5
-25.3319603863
-25.3317582384
1.300000000000E+01 -1.654995480514E-01 1.021490190091E+02
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 0.000000000000 0.000000000000 0.000611927110
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 -0.000000000000 0.000376422156

35
NEB/examples/ESM_example/reference/Al001+H_FCP_v00.xyz Normal file
View File

@ -0,0 +1,35 @@
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.0000000000 0.0000000000 1.6460341155
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.7423588503 0.7423588503 1.3167455060
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 1.4317199808 1.4317199808 0.7903386713
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.1211181728 2.1211181728 1.3166720185
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.8634511422 2.8634511422 1.6460341155

73
NEB/examples/ESM_example/reference/Al001+H_FCP_v00_1/Al001+H_FCP_v00.esm1 Normal file
View File

@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000251 420.7394576 -421.2637624 -0.5243048
-5.75 0.0000593 420.7394538 -421.2629454 -0.5234916
-5.58 0.0000134 420.7394425 -421.2645387 -0.5250962
-5.42 0.0001927 420.7394249 -421.2622998 -0.5228749
-5.25 0.0000935 420.7393834 -421.2649988 -0.5256154
-5.08 0.0003818 420.7393201 -421.2620551 -0.5227351
-4.92 0.0003406 420.7392053 -421.2649772 -0.5257719
-4.75 0.0007511 420.7390296 -421.2623046 -0.5232750
-4.58 0.0008987 420.7387448 -421.2644683 -0.5257234
-4.42 0.0014387 420.7383153 -421.2629933 -0.5246780
-4.25 0.0020089 420.7376662 -421.2636052 -0.5259390
-4.08 0.0029726 420.7367037 -421.2639253 -0.5272217
-3.92 0.0043728 420.7352797 -421.2626360 -0.5273563
-3.75 0.0061746 420.7331818 -421.2648197 -0.5316379
-3.58 0.0091312 420.7301210 -421.2618574 -0.5317364
-3.42 0.0131750 420.7256494 -421.2653852 -0.5397358
-3.25 0.0195421 420.7191262 -421.2615338 -0.5424076
-3.08 0.0281809 420.7095824 -421.2654003 -0.5558179
-2.92 0.0412851 420.6956605 -421.2618247 -0.5661642
-2.75 0.0605522 420.6753357 -421.2647734 -0.5894378
-2.58 0.0897936 420.6456021 -421.2627420 -0.6171399
-2.42 0.1328573 420.6019330 -421.2635670 -0.6616339
-2.25 0.1966020 420.5376413 -421.2641520 -0.7265107
-2.08 0.2919980 420.4428167 -421.2619701 -0.8191534
-1.92 0.4337968 420.3026522 -421.2658328 -0.9631806
-1.75 0.6404484 420.0951761 -421.2602107 -1.1650346
-1.58 0.9320279 419.7884691 -421.2676203 -1.4791512
-1.42 1.3349881 419.3374968 -421.2583836 -1.9208868
-1.25 1.8723214 418.6802015 -421.2700036 -2.5898022
-1.08 2.5446708 417.7341957 -421.2565090 -3.5223133
-0.92 3.2977354 416.3971355 -421.2796962 -4.8825608
-0.75 4.0260817 414.5549840 -421.1992933 -6.6443092
-0.58 4.6184002 412.0975849 -421.3835641 -9.2859793
-0.42 5.0169694 408.9349026 -422.3863100 -13.4514073
-0.25 5.2256890 405.0057733 -422.6401765 -17.6344033
-0.08 5.2746228 400.2778164 -420.2646294 -19.9868130
0.08 5.2002610 394.7430591 -414.7471775 -20.0041184
0.25 5.0370204 388.4124567 -406.0886335 -17.6761768
0.42 4.8038827 381.3107512 -394.7999190 -13.4891678
0.58 4.4776890 373.4740088 -382.7629685 -9.2889598
0.75 4.0356379 364.9525435 -371.5440242 -6.5914808
0.92 3.5090047 355.8137274 -360.5899865 -4.7762591
1.08 2.9978904 346.1369150 -349.5323696 -3.3954545
1.25 2.5836245 335.9993727 -338.5126707 -2.5132980
1.42 2.2832555 325.4643696 -327.4742077 -2.0098381
1.58 2.0188725 314.5788748 -316.3169725 -1.7380978
1.75 1.6278736 303.3857798 -304.7625790 -1.3767992
1.92 1.1565397 291.9443229 -292.8863722 -0.9420494
2.08 0.7699341 280.3243950 -280.9178925 -0.5934976
2.25 0.4961596 268.5850251 -268.9666812 -0.3816561
2.42 0.3181620 256.7683742 -257.0114455 -0.2430714
2.58 0.2044757 244.9021503 -245.0569621 -0.1548118
2.75 0.1298623 233.0040995 -233.1047554 -0.1006558
2.92 0.0824021 221.0857985 -221.1478689 -0.0620704
3.08 0.0522243 209.1546539 -209.1973977 -0.0427439
3.25 0.0340914 197.2153471 -197.2394614 -0.0241144
3.42 0.0215580 185.2707522 -185.2893548 -0.0186026
3.58 0.0140417 173.3227836 -173.3317018 -0.0089182
3.75 0.0087135 161.3726409 -161.3807353 -0.0080944
3.92 0.0059103 149.4211258 -149.4244178 -0.0032919
4.08 0.0037070 137.4687013 -137.4717712 -0.0030699
4.25 0.0024347 125.5156945 -125.5173361 -0.0016416
4.42 0.0015514 113.5623107 -113.5627610 -0.0004503
4.58 0.0009452 101.6086858 -101.6101537 -0.0014679
4.75 0.0007444 89.6549094 -89.6539915 0.0009179
4.92 0.0002996 77.7010246 -77.7026175 -0.0015929
5.08 0.0003616 65.7470843 -65.7456626 0.0014217
5.25 0.0000255 53.7930971 -53.7945912 -0.0014941
5.42 0.0001987 41.8390960 -41.8378317 0.0012642
5.58 -0.0000451 29.8850730 -29.8860785 -0.0010055
5.75 0.0000884 17.9310493 -17.9304071 0.0006423
5.92 -0.0000223 5.9770173 -5.9772439 -0.0002266

629
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:29: 4">This run was terminated on: 14:29: 4 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_v00</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>10</n_scf_steps>
<scf_error>1.515319720875198e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">0.000000000000000e0 0.000000000000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 4.772416668979721e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
<etot>-2.533175831323833e1</etot>
<eband>-3.723716032307735e0</eband>
<ehart>9.146245226793383e1</ehart>
<vtxc>-4.291981325000023e0</vtxc>
<etxc>-1.998121180220793e1</etxc>
<ewald>8.554154971688938e1</ewald>
<demet>-5.047095992974137e-4</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>11</nbnd>
<nelec>1.300000000000000e1</nelec>
<num_of_atomic_wfc>17</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.654828390245043e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>18</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.000000000000e-2">mv</smearing>
<ks_energies>
<k_point weight="1.111111111111e-1">8.333333333333332e-2 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>3999</npw>
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0.000000000000000e0
</occupations>
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<ks_energies>
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<npw>4011</npw>
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</eigenvalues>
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0.000000000000000e0
</occupations>
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<npw>4016</npw>
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0.000000000000000e0
</occupations>
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0.000000000000000e0
</occupations>
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<npw>3999</npw>
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-8.689498915955660e-2
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.000000000000203e0 1.059369099221914e0 3.288530913178656e-3 5.058370801669376e-7 0.000000000000000e0
0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>4011</npw>
<eigenvalues size="11">
-4.243151270295770e-1 -3.481798887888360e-1 -3.021124599093414e-1 -2.524294441250171e-1 -2.224136606107068e-1
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-5.994247593274369e-2
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000005487e0
1.000010012125318e0 1.077684410790259e0 1.216155790894620e-1 1.994236828986140e-3 0.000000000000000e0
0.000000000000000e0
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<k_point weight="1.111111111111e-1">2.500000000000000e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4007</npw>
<eigenvalues size="11">
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000018e0
9.032880985694083e-1 5.803052713570054e-1 7.313256915957522e-3 1.072475441787901e-13 1.110223024625157e-16
0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-3.985820588242643e-1 -3.713590925430802e-1 -3.212372123337111e-1 -2.935698340428130e-1 -2.310200562048336e-1
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.786053628225372e-1 4.733549391096825e-3 1.595907250795392e-8 5.206945985491984e-14 0.000000000000000e0
0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-3.985820538096370e-1 -3.713591151629995e-1 -3.212371355091054e-1 -2.935699010160683e-1 -2.310200641113638e-1
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-8.231138669791388e-2
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<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.786044088976805e-1 4.733449278528202e-3 1.596596027608754e-8 5.206945985491984e-14 0.000000000000000e0
0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4007</npw>
<eigenvalues size="11">
-4.155468892378973e-1 -3.459471040707800e-1 -3.295895839264787e-1 -2.687974190565685e-1 -2.278803831866417e-1
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-7.383099972959134e-2
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<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000018e0
9.032967549736899e-1 5.802831100060205e-1 7.306369699059401e-3 1.081912337497215e-13 1.110223024625157e-16
0.000000000000000e0
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</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4011</npw>
<eigenvalues size="11">
-4.243151177876473e-1 -3.481799015440651e-1 -3.021123800401164e-1 -2.524295873759689e-1 -2.224136004426232e-1
-2.047355344591406e-1 -1.781922935455867e-1 -1.600369075379450e-1 -1.490133677061400e-1 -1.011141669508461e-1
-5.991451190844103e-2
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<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000005487e0
1.000010012248475e0 1.077683689040847e0 1.216173038117698e-1 1.999581315933641e-3 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.071340601617974e-1 -3.798448331393012e-1 -2.928502765394913e-1 -2.569629414009858e-1 -2.217359287158083e-1
-2.056046433972806e-1 -1.829267806153006e-1 -1.671902281513178e-1 -1.162688420543202e-1 -9.800939327815000e-2
-5.204750898072495e-2
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<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000010713e0
1.000005716282253e0 1.064831371972347e0 5.232684645471938e-1 7.827072323607354e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
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<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-3.985821302310894e-1 -3.713588946151134e-1 -3.212375188745850e-1 -2.935696572335157e-1 -2.310201415378664e-1
-1.615477446110207e-1 -1.508839288001127e-1 -1.310973573895799e-1 -1.179762189553515e-1 -9.963693962617501e-2
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<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.785961515569169e-1 4.733287609830105e-3 1.598159365956420e-8 5.206945985491984e-14 0.000000000000000e0
0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-3.825683772333655e-1 -3.590821269659823e-1 -3.469386947555234e-1 -3.257869073786637e-1 -2.306618147450168e-1
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-8.379210645308870e-2
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<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000001e0
9.183107312315530e-4 1.436149921207885e-9 5.551115123125783e-17 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
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<k_point weight="1.111111111111e-1">4.166666666666666e-1 -4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-3.825683594840922e-1 -3.590822768874279e-1 -3.469385014128090e-1 -3.257869754992629e-1 -2.306618128244345e-1
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<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000001e0
9.153361913268876e-4 1.437308938534443e-9 5.551115123125783e-17 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-3.985821209182713e-1 -3.713589156229815e-1 -3.212374487776656e-1 -2.935697209576842e-1 -2.310201389912085e-1
-1.615477212873549e-1 -1.508836729271211e-1 -1.310964903044521e-1 -1.179770877630269e-1 -9.963643264652674e-2
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.785951497531410e-1 4.732751751011510e-3 1.597006288323044e-8 5.212497100615110e-14 0.000000000000000e0
0.000000000000000e0
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<ks_energies>
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<npw>4016</npw>
<eigenvalues size="11">
-4.071340562199703e-1 -3.798448373661711e-1 -2.928502421589156e-1 -2.569630015728236e-1 -2.217359523212470e-1
-2.056045711887537e-1 -1.829267923985727e-1 -1.671902455400490e-1 -1.162658314119623e-1 -9.801627437316352e-2
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000010712e0
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</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>5.531579000000000e0</cpu>
<wall>5.688838958740234e0</wall>
</total>
<partial label="electrons" calls="1">
<cpu>5.241042999999999e0</cpu>
<wall>5.372839927673340e0</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:29: 4"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_v00_2/Al001+H_FCP_v00.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 -0.0000480 422.6197098 -423.0805517 -0.4608419
-5.75 0.0001009 422.6197132 -423.0796897 -0.4599765
-5.58 -0.0000394 422.6197071 -423.0813202 -0.4616131
-5.42 0.0001969 422.6196996 -423.0790550 -0.4593554
-5.25 0.0000712 422.6196694 -423.0817673 -0.4620980
-5.08 0.0003432 422.6196204 -423.0788243 -0.4592039
-4.92 0.0003459 422.6195247 -423.0817321 -0.4622074
-4.75 0.0006703 422.6193700 -423.0790858 -0.4597159
-4.58 0.0009186 422.6191147 -423.0812136 -0.4620990
-4.42 0.0013392 422.6187161 -423.0797807 -0.4610646
-4.25 0.0020365 422.6181082 -423.0803483 -0.4622401
-4.08 0.0028783 422.6171877 -423.0807109 -0.4635232
-3.92 0.0043942 422.6158155 -423.0793849 -0.4635694
-3.75 0.0061608 422.6137693 -423.0815958 -0.4678265
-3.58 0.0092373 422.6107595 -423.0786184 -0.4678589
-3.42 0.0133561 422.6063236 -423.0821475 -0.4758239
-3.25 0.0198379 422.5998080 -423.0783092 -0.4785012
-3.08 0.0288020 422.5902231 -423.0821489 -0.4919258
-2.92 0.0422210 422.5761662 -423.0786118 -0.5024456
-2.75 0.0621424 422.5555570 -423.0815135 -0.5259565
-2.58 0.0919569 422.5252985 -423.0795336 -0.5542352
-2.42 0.1362251 422.4807627 -423.0803072 -0.5995445
-2.25 0.2013464 422.4150878 -423.0809386 -0.6658508
-2.08 0.2987014 422.3181435 -423.0787202 -0.7605767
-1.92 0.4423784 422.1748347 -423.0826052 -0.9077704
-1.75 0.6511326 421.9628952 -423.0769785 -1.1140833
-1.58 0.9446243 421.6500896 -423.0843727 -1.4342831
-1.42 1.3484285 421.1911018 -423.0751722 -1.8840704
-1.25 1.8841925 420.5237609 -423.0867361 -2.5629751
-1.08 2.5508249 419.5659456 -423.0733150 -3.5073694
-0.92 3.2937095 418.2161874 -423.0964156 -4.8802282
-0.75 4.0067037 416.3620258 -423.0161064 -6.6540807
-0.58 4.5819019 413.8956085 -423.2002836 -9.3046751
-0.42 4.9678630 410.7294508 -424.2031145 -13.4736637
-0.25 5.1808558 406.8041531 -424.4569142 -17.6527610
-0.08 5.2614068 402.0865472 -422.0814055 -19.9948583
0.08 5.2491495 396.5637623 -416.5639547 -20.0001924
0.25 5.1636901 390.2374344 -407.9053576 -17.6679232
0.42 5.0020220 383.1206815 -396.6167620 -13.4960805
0.58 4.7336988 375.2387170 -384.5796148 -9.3408978
0.75 4.3508556 366.6327705 -373.3609109 -6.7281404
0.92 3.8863842 357.3610913 -362.4079171 -5.0468259
1.08 3.4039939 347.4940038 -351.3584690 -3.8644652
1.25 2.9125089 337.1052179 -340.2121631 -3.1069451
1.42 2.3091835 326.2716543 -328.6638601 -2.3922058
1.58 1.6569084 315.0849074 -316.7963005 -1.7113931
1.75 1.1238795 303.6425623 -304.8243172 -1.1817548
1.92 0.7383650 292.0260848 -292.8763802 -0.8502955
2.08 0.4798385 280.2948079 -280.9179520 -0.6231440
2.25 0.3119289 268.4888412 -268.9663962 -0.4775550
2.42 0.2016804 256.6343436 -257.0116471 -0.3773035
2.58 0.1304627 244.7484388 -245.0568190 -0.3083802
2.75 0.0841124 232.8422298 -233.1048566 -0.2626268
2.92 0.0553387 220.9229008 -221.1478007 -0.2248999
3.08 0.0360178 208.9949782 -209.1974385 -0.2024602
3.25 0.0239792 197.0614374 -197.2394439 -0.1780065
3.42 0.0154469 185.1241830 -185.2893531 -0.1651700
3.58 0.0103693 173.1845128 -173.3317188 -0.1472061
3.75 0.0067510 161.2432383 -161.3807070 -0.1374688
3.92 0.0045454 149.3009092 -149.4244533 -0.1235441
4.08 0.0030211 137.3578756 -137.4717324 -0.1138568
4.25 0.0019013 125.4143746 -125.5173746 -0.1030001
4.42 0.0013928 113.4705726 -113.5627260 -0.0921534
4.58 0.0007539 101.5265615 -101.6101826 -0.0836211
4.75 0.0006851 89.5824243 -89.6539706 -0.0715462
4.92 0.0002389 77.6381905 -77.7026295 -0.0644390
5.08 0.0003236 65.6939099 -65.7456599 -0.0517500
5.25 0.0000463 53.7495874 -53.7945852 -0.0449978
5.42 0.0001349 41.8052505 -41.8378453 -0.0325948
5.58 0.0000065 29.8608976 -29.8860590 -0.0251614
5.75 0.0000120 17.9165411 -17.9304304 -0.0138893
5.92 0.0000388 5.9721824 -5.9772191 -0.0050367

636
NEB/examples/ESM_example/reference/Al001+H_FCP_v00_2/Al001+H_FCP_v00.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:35:19">This run was terminated on: 14:35:19 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_v00</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
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<spin>
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-1.761152063871155e-1 -1.672491152285186e-1 -1.482552325251132e-1 -1.177567696716936e-1 -1.131734809959956e-1
-6.019366583202569e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000035e0
1.041766376945034e0 5.205339084737814e-1 1.319133111076398e-3 3.680389326632394e-14 1.665334536937735e-16
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4011</npw>
<eigenvalues size="11">
-4.317772189704611e-1 -3.546852118938467e-1 -3.034890773616286e-1 -2.567232546241974e-1 -2.198107116543908e-1
-2.059003600572144e-1 -1.805566231940965e-1 -1.638609149427015e-1 -1.374744081156909e-1 -9.525011522452889e-2
-5.762136082010217e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000074561e0
1.000005013383488e0 1.081757299425937e0 2.912240315449425e-1 2.015242165698261e-6 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.169985902049874e-1 -3.827251266795535e-1 -2.960527106714506e-1 -2.575914797166604e-1 -2.271109830418729e-1
-2.012548340250901e-1 -1.837356855134050e-1 -1.647406514924386e-1 -1.165470888788899e-1 -8.746733085863212e-2
-5.138999577535648e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000046e0
1.000085375026598e0 1.058259840053945e0 3.451089681259186e-1 9.658940314238862e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.095160650676949e-1 -3.743170881033591e-1 -3.248402814195738e-1 -2.942268503960456e-1 -2.259518676990341e-1
-1.621356080279088e-1 -1.505728996392379e-1 -1.325500452542828e-1 -1.167739256133137e-1 -9.982857197497424e-2
-8.012553762270374e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000159e0
2.005978502587917e-1 3.947443877864498e-3 4.855657242952560e-8 1.232347557333924e-14 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-3.975254324097871e-1 -3.618786136837421e-1 -3.472587812878859e-1 -3.262875649330698e-1 -2.222121292747063e-1
-1.467886206696022e-1 -1.296056245252076e-1 -1.118872738478743e-1 -9.285536035091013e-2 -8.933239904548158e-2
-8.660327718603275e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000007366e0
6.244975923195284e-4 4.158190680669804e-9 5.551115123125783e-17 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-3.973892357761350e-1 -3.628364549139667e-1 -3.462534926447922e-1 -3.263604691674432e-1 -2.224018646957305e-1
-1.471805995534778e-1 -1.287882626644302e-1 -1.121434489364921e-1 -9.368450914036895e-2 -8.888587847028719e-2
-8.681152177064801e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000006104e0
7.658049819339596e-4 2.038663016179498e-9 5.551115123125783e-17 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.094063361091846e-1 -3.746748882572042e-1 -3.246039960755075e-1 -2.938148905538716e-1 -2.265038339773155e-1
-1.619579379945447e-1 -1.513277568123390e-1 -1.341393622941552e-1 -1.135306529528069e-1 -1.004001272487075e-1
-8.055504406441480e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000088e0
1.924572572044103e-1 5.515159437342543e-3 1.703339370107138e-7 2.775557561562891e-16 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.169643088093860e-1 -3.828180833615403e-1 -2.960736004632824e-1 -2.567248710315677e-1 -2.276382147151006e-1
-2.025187202383724e-1 -1.832389256263542e-1 -1.645510568814459e-1 -1.158802644472058e-1 -8.772490054501342e-2
-5.160379152173395e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000026e0
1.000041252189023e0 1.062868167239355e0 3.330918429819805e-1 4.440892098500626e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 5" order="F">
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -6.096069371721851e-5
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>3.666243530000000e2</cpu>
<wall>3.805762031078339e2</wall>
</total>
<partial label="electrons" calls="111">
<cpu>3.228370450000007e2</cpu>
<wall>3.314124512672425e2</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:35:19"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_v00_3/Al001+H_FCP_v00.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000838 425.7339250 -425.9848220 -0.2508970
-5.75 -0.0000678 425.7339170 -425.9840606 -0.2501437
-5.58 0.0001342 425.7339123 -425.9855716 -0.2516593
-5.42 0.0000141 425.7338937 -425.9834329 -0.2495393
-5.25 0.0002264 425.7338663 -425.9860241 -0.2521578
-5.08 0.0002075 425.7338092 -425.9831852 -0.2493759
-4.92 0.0004366 425.7337157 -425.9860159 -0.2523002
-4.75 0.0006460 425.7335563 -425.9834122 -0.2498559
-4.58 0.0009305 425.7332969 -425.9855363 -0.2522393
-4.42 0.0014548 425.7328912 -425.9840675 -0.2511764
-4.25 0.0020172 425.7322635 -425.9847074 -0.2524439
-4.08 0.0032037 425.7313165 -425.9849678 -0.2536512
-3.92 0.0044952 425.7298798 -425.9837645 -0.2538848
-3.75 0.0067706 425.7277391 -425.9858438 -0.2581047
-3.58 0.0097163 425.7245548 -425.9829941 -0.2584393
-3.42 0.0145457 425.7198551 -425.9864123 -0.2665572
-3.25 0.0212499 425.7129042 -425.9826562 -0.2697520
-3.08 0.0310625 425.7026562 -425.9864522 -0.2837959
-2.92 0.0453347 425.6875918 -425.9829137 -0.2953220
-2.75 0.0665930 425.6654913 -425.9858645 -0.3203733
-2.58 0.0984007 425.6330492 -425.9837894 -0.3507402
-2.42 0.1446399 425.5853462 -425.9846981 -0.3993518
-2.25 0.2129024 425.5151947 -425.9851651 -0.4699704
-2.08 0.3132405 425.4120107 -425.9831260 -0.5711153
-1.92 0.4612562 425.2602091 -425.9868342 -0.7266252
-1.75 0.6728951 425.0369093 -425.9813624 -0.9444530
-1.58 0.9687297 424.7094087 -425.9886435 -1.2792348
-1.42 1.3718273 424.2320760 -425.9794956 -1.7474196
-1.25 1.9043071 423.5428326 -425.9910835 -2.4482509
-1.08 2.5625968 422.5600984 -425.9775496 -3.4174511
-0.92 3.2911733 421.1836966 -426.0008585 -4.8171619
-0.75 3.9864121 419.3033240 -425.9202457 -6.6169217
-0.58 4.5475520 416.8137712 -426.1048139 -9.2910427
-0.42 4.9411418 413.6294562 -427.1071828 -13.4777265
-0.25 5.1981400 409.6896402 -427.3614907 -17.6718505
-0.08 5.3721378 404.9542078 -424.9854582 -20.0312504
0.08 5.4923666 399.3961410 -419.4685232 -20.0723822
0.25 5.5677293 392.9968669 -410.8093453 -17.8124784
0.42 5.5614634 385.7453255 -399.5239285 -13.7786030
0.58 5.4030316 377.6433632 -387.4892165 -9.8458533
0.75 4.9714651 368.7168137 -376.0987740 -7.3819602
0.92 4.1727629 359.0332902 -364.5758776 -5.5425873
1.08 3.1967722 348.7125757 -352.6462227 -3.9336471
1.25 2.3119999 337.9006126 -340.6956313 -2.7950187
1.42 1.6131478 326.7319090 -328.7312117 -1.9993027
1.58 1.1055379 315.3134963 -316.7855390 -1.4720427
1.75 0.7471817 303.7237569 -304.8246901 -1.1009332
1.92 0.4984471 292.0181121 -292.8758890 -0.8577769
2.08 0.3305207 280.2350481 -280.9182308 -0.6831827
2.25 0.2196836 268.4006042 -268.9662725 -0.5656683
2.42 0.1473043 256.5320016 -257.0116610 -0.4796593
2.58 0.0983690 244.6405326 -245.0568815 -0.4163489
2.75 0.0660949 232.7337721 -233.1047445 -0.3709724
2.92 0.0442176 220.8167549 -221.1479400 -0.3311851
3.08 0.0303471 208.8928546 -209.1972907 -0.3044361
3.25 0.0205010 196.9642570 -197.2395848 -0.2753278
3.42 0.0140057 185.0324719 -185.2892310 -0.2567592
3.58 0.0093553 173.0985191 -173.3318137 -0.2332945
3.75 0.0063861 161.1631100 -161.3806445 -0.2175345
3.92 0.0044259 149.2267094 -149.4244820 -0.1977726
4.08 0.0029097 137.2896260 -137.4717363 -0.1821103
4.25 0.0020741 125.3520861 -125.5173422 -0.1652561
4.42 0.0012334 113.4142310 -113.5627811 -0.1485502
4.58 0.0010121 101.4761760 -101.6101121 -0.1339362
4.75 0.0005113 89.5379725 -89.6540483 -0.1160759
4.92 0.0004721 77.5996819 -77.7025524 -0.1028705
5.08 0.0001748 65.6613247 -65.7457290 -0.0844043
5.25 0.0001873 53.7229349 -53.7945303 -0.0715953
5.42 0.0000746 41.7845192 -41.8378816 -0.0533625
5.58 0.0000279 29.8460908 -29.8860440 -0.0399532
5.75 0.0000556 17.9076568 -17.9304236 -0.0227669
5.92 -0.0000550 5.9692171 -5.9772462 -0.0080291

636
NEB/examples/ESM_example/reference/Al001+H_FCP_v00_3/Al001+H_FCP_v00.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:35:21">This run was terminated on: 14:35:21 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_v00</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>1</n_scf_steps>
<scf_error>1.110464485283563e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">2.705558650931671e0 2.705558650931671e0 1.493523634425829e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.284195020730559e-1 -3.763760011446774e-1 -3.266549780954792e-1 -2.936720737837695e-1 -2.083548316906010e-1
-1.638092602338345e-1 -1.507667063802911e-1 -1.358581626703064e-1 -1.149250427315998e-1 -1.000698616108605e-1
-7.673269087759510e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000856673313e0
2.956902022466418e-1 4.557975170368711e-3 6.874480860674659e-7 1.776356839400250e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.346499519384778e-1 -3.847306565685447e-1 -2.903680276458027e-1 -2.564539428266252e-1 -2.361667582240368e-1
-1.976229902259811e-1 -1.839283287509107e-1 -1.598403980595379e-1 -1.203208122773498e-1 -6.843931187388929e-2
-5.206295373390192e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.000539345284269e0 1.055247847859938e0 1.163410217411769e-1 6.619704784327496e-13 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 5" order="F">
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.128909104419533e-4
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>3.682897840000001e2</cpu>
<wall>3.822981150150300e2</wall>
</total>
<partial label="electrons" calls="112">
<cpu>3.241191860000006e2</cpu>
<wall>3.327212543487549e2</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:35:21"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_v00_4/Al001+H_FCP_v00.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 -0.0000479 422.6208814 -423.0809571 -0.4600757
-5.75 0.0001009 422.6208848 -423.0800952 -0.4592104
-5.58 -0.0000394 422.6208787 -423.0817257 -0.4608469
-5.42 0.0001970 422.6208712 -423.0794605 -0.4585893
-5.25 0.0000712 422.6208409 -423.0821728 -0.4613319
-5.08 0.0003434 422.6207919 -423.0792297 -0.4584378
-4.92 0.0003460 422.6206962 -423.0821376 -0.4614414
-4.75 0.0006706 422.6205414 -423.0794913 -0.4589499
-4.58 0.0009186 422.6202860 -423.0816191 -0.4613331
-4.42 0.0013396 422.6198873 -423.0801861 -0.4602988
-4.25 0.0020365 422.6192793 -423.0807538 -0.4614745
-4.08 0.0028785 422.6183586 -423.0811163 -0.4627577
-3.92 0.0043943 422.6169862 -423.0797904 -0.4628042
-3.75 0.0061610 422.6149398 -423.0820013 -0.4670615
-3.58 0.0092375 422.6119297 -423.0790239 -0.4670942
-3.42 0.0133563 422.6074935 -423.0825530 -0.4750594
-3.25 0.0198383 422.6009776 -423.0787146 -0.4777370
-3.08 0.0288023 422.5913924 -423.0825544 -0.4911621
-2.92 0.0422217 422.5773351 -423.0790172 -0.5016821
-2.75 0.0621429 422.5567254 -423.0819190 -0.5251937
-2.58 0.0919581 422.5264662 -423.0799390 -0.5534728
-2.42 0.1362271 422.4819296 -423.0807126 -0.5987830
-2.25 0.2013504 422.4162536 -423.0813440 -0.6650904
-2.08 0.2987076 422.3193077 -423.0791257 -0.7598180
-1.92 0.4423884 422.1759962 -423.0830106 -0.9070145
-1.75 0.6511480 421.9640524 -423.0773839 -1.1133315
-1.58 0.9446465 421.6512402 -423.0847782 -1.4335380
-1.42 1.3484589 421.1922423 -423.0755776 -1.8833353
-1.25 1.8842309 420.5248868 -423.0871416 -2.5622548
-1.08 2.5508716 419.5670508 -423.0737204 -3.5066696
-0.92 3.2937619 418.2172649 -423.0968211 -4.8795562
-0.75 4.0067576 416.3630675 -423.0165118 -6.6534443
-0.58 4.5819484 413.8966064 -423.2006891 -9.3040827
-0.42 4.9678945 410.7303978 -424.2035199 -13.4731221
-0.25 5.1808676 406.8050445 -424.4573196 -17.6522750
-0.08 5.2614009 402.0873811 -422.0818110 -19.9944299
0.08 5.2491328 396.5645396 -416.5643600 -19.9998204
0.25 5.1636721 390.2381575 -407.9057633 -17.6676058
0.42 5.0020139 383.1213529 -396.6171671 -13.4958141
0.58 4.7337104 375.2393380 -384.5800208 -9.3406828
0.75 4.3508978 366.6333391 -373.3613155 -6.7279764
0.92 3.8864488 357.3616011 -362.4083265 -5.0467254
1.08 3.4040624 347.4944452 -351.3588676 -3.8644225
1.25 2.9125112 337.1055812 -340.2124426 -3.1068613
1.42 2.3090753 326.2719399 -328.6639520 -2.3920121
1.58 1.6567734 315.0851307 -316.7962993 -1.7111686
1.75 1.1237775 303.6427432 -304.8243151 -1.1815719
1.92 0.7382980 292.0262389 -292.8763807 -0.8501418
2.08 0.4798013 280.2949456 -280.9179516 -0.6230060
2.25 0.3119074 268.4889684 -268.9663965 -0.4774281
2.42 0.2016697 256.6344637 -257.0116469 -0.3771832
2.58 0.1304578 244.7485534 -245.0568192 -0.3082658
2.75 0.0841116 232.8423396 -233.1048564 -0.2625168
2.92 0.0553393 220.9230061 -221.1478008 -0.2247947
3.08 0.0360192 208.9950789 -209.1974384 -0.2023595
3.25 0.0239809 197.0615333 -197.2394439 -0.1779107
3.42 0.0154483 185.1242738 -185.2893531 -0.1650793
3.58 0.0103707 173.1845982 -173.3317188 -0.1471206
3.75 0.0067518 161.2433181 -161.3807071 -0.1373890
3.92 0.0045463 149.3009834 -149.4244532 -0.1234698
4.08 0.0030214 137.3579441 -137.4717325 -0.1137884
4.25 0.0019017 125.4144372 -125.5173746 -0.1029374
4.42 0.0013929 113.4706293 -113.5627261 -0.0920968
4.58 0.0007541 101.5266122 -101.6101825 -0.0835703
4.75 0.0006852 89.5824691 -89.6539706 -0.0715015
4.92 0.0002389 77.6382293 -77.7026295 -0.0644001
5.08 0.0003237 65.6939427 -65.7456599 -0.0517172
5.25 0.0000462 53.7496143 -53.7945852 -0.0449710
5.42 0.0001350 41.8052715 -41.8378453 -0.0325738
5.58 0.0000064 29.8609126 -29.8860590 -0.0251465
5.75 0.0000121 17.9165501 -17.9304303 -0.0138803
5.92 0.0000387 5.9721854 -5.9772192 -0.0050337

636
NEB/examples/ESM_example/reference/Al001+H_FCP_v00_4/Al001+H_FCP_v00.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:35:23">This run was terminated on: 14:35:23 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_v00</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>3</n_scf_steps>
<scf_error>4.110799459123831e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">4.008332424642124e0 4.008332424642124e0 2.488149510938032e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
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</basis_set>
<dft>
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<nelec>1.298949208761122e1</nelec>
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<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
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<nks>18</nks>
<occupations_kind>smearing</occupations_kind>
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</band_structure>
<forces rank="2" dims="3 5" order="F">
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</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>3.705464150000000e2</cpu>
<wall>3.846382801532746e2</wall>
</total>
<partial label="electrons" calls="113">
<cpu>3.260029520000007e2</cpu>
<wall>3.346581823825836e2</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:35:23"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_v00_5/Al001+H_FCP_v00.esm1 Normal file
View File

@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000251 420.7398357 -421.2637624 -0.5239268
-5.75 0.0000592 420.7398318 -421.2629454 -0.5231135
-5.58 0.0000134 420.7398206 -421.2645387 -0.5247181
-5.42 0.0001928 420.7398030 -421.2622998 -0.5224968
-5.25 0.0000937 420.7397615 -421.2649988 -0.5252373
-5.08 0.0003820 420.7396981 -421.2620551 -0.5223570
-4.92 0.0003409 420.7395832 -421.2649772 -0.5253940
-4.75 0.0007516 420.7394075 -421.2623046 -0.5228971
-4.58 0.0008994 420.7391225 -421.2644683 -0.5253458
-4.42 0.0014396 420.7386926 -421.2629933 -0.5243006
-4.25 0.0020103 420.7380431 -421.2636052 -0.5255621
-4.08 0.0029747 420.7370799 -421.2639253 -0.5268454
-3.92 0.0043759 420.7356550 -421.2626360 -0.5269810
-3.75 0.0061790 420.7335556 -421.2648197 -0.5312641
-3.58 0.0091371 420.7304927 -421.2618574 -0.5313647
-3.42 0.0131827 420.7260180 -421.2653852 -0.5393672
-3.25 0.0195512 420.7194905 -421.2615338 -0.5420432
-3.08 0.0281912 420.7099412 -421.2654003 -0.5554591
-2.92 0.0412967 420.6960121 -421.2618247 -0.5658126
-2.75 0.0605658 420.6756783 -421.2647734 -0.5890952
-2.58 0.0898103 420.6459336 -421.2627420 -0.6168084
-2.42 0.1328776 420.6022509 -421.2635670 -0.6613161
-2.25 0.1966259 420.5379424 -421.2641520 -0.7262096
-2.08 0.2920241 420.4430974 -421.2619701 -0.8188727
-1.92 0.4338218 420.3029086 -421.2658328 -0.9629242
-1.75 0.6404660 420.0954043 -421.2602107 -1.1648064
-1.58 0.9320313 419.7886666 -421.2676203 -1.4789537
-1.42 1.3349731 419.3376631 -421.2583836 -1.9207205
-1.25 1.8722892 418.6803389 -421.2700036 -2.5896648
-1.08 2.5446264 417.7343091 -421.2565090 -3.5221999
-0.92 3.2976838 416.3972316 -421.2796962 -4.8824647
-0.75 4.0260250 414.5550707 -421.1992933 -6.6442225
-0.58 4.6183382 412.0976708 -421.3835641 -9.2858933
-0.42 5.0169025 408.9349974 -422.3863100 -13.4513126
-0.25 5.2256230 405.0058870 -422.6401765 -17.6342896
-0.08 5.2745720 400.2779590 -420.2646294 -19.9866704
0.08 5.2002455 394.7432381 -414.7471775 -20.0039394
0.25 5.0370565 388.4126743 -406.0886335 -17.6759592
0.42 4.8039717 381.3110018 -394.7999190 -13.4889172
0.58 4.4778159 373.4742789 -382.7629685 -9.2886896
0.75 4.0357767 364.9528141 -371.5440242 -6.5912101
0.92 3.5091274 355.8139776 -360.5899865 -4.7760089
1.08 2.9979718 346.1371263 -349.5323696 -3.3952433
1.25 2.5836477 335.9995328 -338.5126707 -2.5131380
1.42 2.2832142 325.4644749 -327.4742077 -2.0097328
1.58 2.0187806 314.5789316 -316.3169725 -1.7380409
1.75 1.6277752 303.3858016 -304.7625790 -1.3767773
1.92 1.1564693 291.9443243 -292.8863722 -0.9420480
2.08 0.7698927 280.3243868 -280.9178925 -0.5935058
2.25 0.4961382 268.5850137 -268.9666812 -0.3816675
2.42 0.3181520 256.7683630 -257.0114455 -0.2430825
2.58 0.2044721 244.9021409 -245.0569621 -0.1548212
2.75 0.1298628 233.0040926 -233.1047554 -0.1006628
2.92 0.0824048 221.0857939 -221.1478689 -0.0620750
3.08 0.0522276 209.1546512 -209.1973977 -0.0427465
3.25 0.0340944 197.2153458 -197.2394614 -0.0241156
3.42 0.0215605 185.2707520 -185.2893548 -0.0186028
3.58 0.0140436 173.3227840 -173.3317018 -0.0089178
3.75 0.0087149 161.3726416 -161.3807353 -0.0080937
3.92 0.0059110 149.4211266 -149.4244178 -0.0032911
4.08 0.0037074 137.4687021 -137.4717712 -0.0030691
4.25 0.0024348 125.5156953 -125.5173361 -0.0016409
4.42 0.0015515 113.5623113 -113.5627610 -0.0004497
4.58 0.0009452 101.6086863 -101.6101537 -0.0014673
4.75 0.0007444 89.6549099 -89.6539915 0.0009183
4.92 0.0002996 77.7010249 -77.7026175 -0.0015925
5.08 0.0003615 65.7470845 -65.7456626 0.0014219
5.25 0.0000255 53.7930972 -53.7945912 -0.0014940
5.42 0.0001986 41.8390960 -41.8378317 0.0012643
5.58 -0.0000452 29.8850730 -29.8860785 -0.0010055
5.75 0.0000882 17.9310493 -17.9304071 0.0006423
5.92 -0.0000224 5.9770173 -5.9772439 -0.0002266

636
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:29:36">This run was terminated on: 14:29:36 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_v00</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>9</n_scf_steps>
<scf_error>3.082971059270139e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
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<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
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<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 4.772416668979721e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
<etot>-2.533175823840645e1</etot>
<eband>-3.723775975103750e0</eband>
<ehart>9.146243864927554e1</ehart>
<vtxc>-4.291936888206505e0</vtxc>
<etxc>-1.998118037537054e1</etxc>
<ewald>8.554154971688934e1</ewald>
<demet>-5.044667275561182e-4</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>11</nbnd>
<nelec>1.300000000000000e1</nelec>
<num_of_atomic_wfc>17</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.654995480513761e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>18</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.000000000000e-2">mv</smearing>
<ks_energies>
<k_point weight="1.111111111111e-1">8.333333333333332e-2 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>3999</npw>
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<ks_energies>
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<npw>4011</npw>
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0.000000000000000e0
</occupations>
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<ks_energies>
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<npw>4016</npw>
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0.000000000000000e0
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</qes:espresso>

41
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05.axsf Normal file
View File

@ -0,0 +1,41 @@
ANIMSTEPS 5
CRYSTAL
PRIMVEC
5.7269022844 0.0000000000 0.0000000000
0.0000000000 5.7269022844 0.0000000000
0.0000000000 0.0000000000 12.0000047808
PRIMCOORD 1
5 1
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H 0.0000000000 0.0000000000 1.6460341155 0.0000000000 0.0000000000 -0.0007103882
PRIMCOORD 2
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H 0.7492314998 0.7492314998 1.3056055287 0.0000000000 0.0000000000 0.0002920461
PRIMCOORD 3
5 1
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Al 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
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H 1.4316497636 1.4316497636 0.7575769930 -0.0000000000 -0.0000000000 0.0012617615
PRIMCOORD 4
5 1
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H 2.8634511422 2.8634511422 1.6460341155 0.0000000000 0.0000000000 -0.0007113348

45
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05.crd Normal file
View File

@ -0,0 +1,45 @@
FIRST_IMAGE
TOTAL_CHARGE
0.0000000000
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
Al 5.4111384300 0.0000000000 0.0000000000 0 0 0
Al 0.0000000000 5.4111384300 0.0000000000 0 0 0
Al 5.4111384300 5.4111384300 0.0000000000 0 0 0
H 0.0000000000 0.0000000000 3.1105536700 0 0 1
INTERMEDIATE_IMAGE
TOTAL_CHARGE
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Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 1.4158423385 1.4158423385 2.4672368760
INTERMEDIATE_IMAGE
TOTAL_CHARGE
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ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 2.7054259596 2.7054259596 1.4316130350
INTERMEDIATE_IMAGE
TOTAL_CHARGE
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ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 3.9950366841 3.9950366841 2.4671217700
LAST_IMAGE
TOTAL_CHARGE
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ATOMIC_POSITIONS (bohr)
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Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 5.4111384300 5.4111384300 3.1105536700

5
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05.dat Normal file
View File

@ -0,0 +1,5 @@
0.0000000000 0.0000000000 0.0193306481
0.2503365002 -0.0793564946 0.0127418342
0.4999785161 0.0105041093 0.0343342834
0.7496177342 -0.0793626922 0.0124185080
1.0000000000 0.0000020363 0.0193564055

17
NEB/examples/ESM_example/reference/Al001+H_fcp2.in → NEB/examples/ESM_example/reference/Al001+H_FCP_vm05.in
View File

@ -6,17 +6,20 @@ BEGIN_PATH_INPUT
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
lfcpopt = .TRUE.
fcp_mu = -0.295755,
fcp_tot_charge_first = -0.021744,
fcp_tot_charge_last = -0.021744,
!
! FCP
!
lfcp = .TRUE.
fcp_mu = -5.0036 !eV
fcp_scheme = 'coupled'
fcp_thr = 0.02 !eV
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp2'
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
prefix = 'Al001+H_FCP_vm05'
outdir = '/Users/otani/Program/q-e/tempdir/',
pseudo_dir = '/Users/otani/Program/q-e/pseudo/',
/
&SYSTEM
ibrav = 0,

251
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05.int Normal file
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1.0000000000 0.0000020363

652
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05.out Normal file
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Program NEB v.6.5 starts on 19May2020 at 14:35:34
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
parsing_file_name: Al001+H_FCP_vm05.in
Reading input from pw_1.in
Reading input from pw_2.in
initial path length = 7.6525 bohr
initial inter-image distance = 1.9131 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 5
nstep_path = 50
CI_scheme = no-CI
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.1000 a.u.
k_min = 0.1000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.6169 a.u.
path_thr = 0.0500 eV / A
>>>>>>>>>>> FCP NEB is activated <<<<<<<<<<<
target Fermi energy = -5.0036 eV
fcp_scheme = coupled
fcp_thr = 0.0200 V
------------------------------ iteration 1 ------------------------------
tcpu = 5.2 self-consistency for image 1
tcpu = 11.5 self-consistency for image 2
tcpu = 21.6 self-consistency for image 3
tcpu = 29.4 self-consistency for image 4
tcpu = 38.5 self-consistency for image 5
activation energy (->) = 0.538569 eV
activation energy (<-) = 0.538567 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.1735801 1.154765 F
3 -688.7736903 1.067877 F
4 -689.1735843 1.157108 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -4.460607 0.000000 0.542993 3.84E+00
3 -4.466224 0.000000 0.537376 3.94E+00
4 -4.463000 0.000000 0.540600 3.84E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 7.653 bohr
inter-image distance = 1.913 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 44.6 self-consistency for image 2
tcpu = 47.3 self-consistency for image 3
tcpu = 50.3 self-consistency for image 4
activation energy (->) = 0.524207 eV
activation energy (<-) = 0.524205 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.1898349 1.147020 F
3 -688.7880527 1.069336 F
4 -689.1898627 1.143020 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -4.823528 0.016403 0.180072 3.79E+00
3 -4.821053 0.016233 0.182547 3.89E+00
4 -4.821682 0.016331 0.181918 3.79E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 7.653 bohr
inter-image distance = 1.913 bohr
------------------------------ iteration 3 ------------------------------
tcpu = 53.3 self-consistency for image 2
tcpu = 61.3 self-consistency for image 3
tcpu = 69.0 self-consistency for image 4
activation energy (->) = 0.229368 eV
activation energy (<-) = 0.229366 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.4707155 0.561322 F
3 -689.0828915 0.966030 F
4 -689.4722529 0.562534 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -6.724513 0.102884 1.720913 3.30E+00
3 -6.735274 0.103903 1.731674 3.42E+00
4 -6.743071 0.103698 1.739471 3.30E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 7.726 bohr
inter-image distance = 1.932 bohr
------------------------------ iteration 4 ------------------------------
tcpu = 76.9 self-consistency for image 2
tcpu = 83.6 self-consistency for image 3
tcpu = 90.0 self-consistency for image 4
activation energy (->) = 0.078714 eV
activation energy (<-) = 0.078712 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.4816514 0.492176 F
3 -689.2335455 0.760894 F
4 -689.4844934 0.483205 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -6.666413 0.103540 1.662813 3.02E+00
3 -6.690783 0.105172 1.687183 3.21E+00
4 -6.688094 0.104318 1.684494 3.02E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 7.920 bohr
inter-image distance = 1.980 bohr
------------------------------ iteration 5 ------------------------------
tcpu = 96.5 self-consistency for image 2
tcpu = 101.6 self-consistency for image 3
tcpu = 106.6 self-consistency for image 4
activation energy (->) = 0.186601 eV
activation energy (<-) = 0.186599 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.4031375 0.283213 F
3 -689.1256589 0.763301 F
4 -689.4037251 0.276490 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -5.523318 0.054687 0.519718 3.22E+00
3 -5.532493 0.055562 0.528893 3.44E+00
4 -5.528397 0.054849 0.524797 3.22E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 7.878 bohr
inter-image distance = 1.969 bohr
------------------------------ iteration 6 ------------------------------
tcpu = 111.7 self-consistency for image 2
tcpu = 115.1 self-consistency for image 3
tcpu = 119.1 self-consistency for image 4
activation energy (->) = 0.189137 eV
activation energy (<-) = 0.189135 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3873835 0.353061 F
3 -689.1231226 0.742214 F
4 -689.3878185 0.346664 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -5.259359 0.043262 0.255759 3.24E+00
3 -5.259077 0.043951 0.255477 3.47E+00
4 -5.260923 0.043304 0.257323 3.24E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 7.887 bohr
inter-image distance = 1.972 bohr
------------------------------ iteration 7 ------------------------------
tcpu = 122.4 self-consistency for image 2
tcpu = 125.2 self-consistency for image 3
tcpu = 130.1 self-consistency for image 4
activation energy (->) = 0.191365 eV
activation energy (<-) = 0.191363 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3785559 0.334802 F
3 -689.1208944 0.720734 F
4 -689.3788814 0.328435 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -5.008258 0.032518 0.004658 3.28E+00
3 -5.000673 0.033209 0.002927 3.51E+00
4 -5.008028 0.032492 0.004428 3.28E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 7.883 bohr
inter-image distance = 1.971 bohr
------------------------------ iteration 8 ------------------------------
tcpu = 132.8 self-consistency for image 2
tcpu = 139.3 self-consistency for image 3
tcpu = 151.1 self-consistency for image 4
activation energy (->) = 0.077396 eV
activation energy (<-) = 0.077394 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3821646 0.437702 F
3 -689.2348642 0.409335 F
4 -689.3824120 0.434773 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -3.651535 -0.028636 1.352065 3.56E+00
3 -3.621250 -0.023439 1.382350 3.53E+00
4 -3.643141 -0.028928 1.360459 3.56E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 7.961 bohr
inter-image distance = 1.990 bohr
------------------------------ iteration 9 ------------------------------
tcpu = 160.2 self-consistency for image 2
tcpu = 166.0 self-consistency for image 3
tcpu = 172.1 self-consistency for image 4
activation energy (->) = 0.079632 eV
activation energy (<-) = 0.079630 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3748510 0.387281 F
3 -689.2326280 0.423523 F
4 -689.3748087 0.385168 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -4.588946 0.012481 0.414654 3.45E+00
3 -4.589686 0.018538 0.413914 3.34E+00
4 -4.584161 0.012447 0.419439 3.45E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 7.962 bohr
inter-image distance = 1.991 bohr
------------------------------ iteration 10 ------------------------------
tcpu = 180.1 self-consistency for image 2
tcpu = 183.9 self-consistency for image 3
tcpu = 188.3 self-consistency for image 4
activation energy (->) = 0.064534 eV
activation energy (<-) = 0.064532 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3759880 0.436908 F
3 -689.2477259 0.376992 F
4 -689.3760250 0.434598 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -4.704335 0.017247 0.299265 3.45E+00
3 -4.702859 0.023973 0.300741 3.28E+00
4 -4.702500 0.017302 0.301100 3.45E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 7.998 bohr
inter-image distance = 1.999 bohr
------------------------------ iteration 11 ------------------------------
tcpu = 192.5 self-consistency for image 2
tcpu = 199.7 self-consistency for image 3
tcpu = 214.7 self-consistency for image 4
activation energy (->) = 0.000002 eV
activation energy (<-) = 0.000000 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.7982302 0.699021 F
3 -689.7951988 0.066199 F
4 -689.8085416 0.695551 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -8.879834 0.193035 3.876234 3.02E+00
3 -9.051357 0.204860 4.047757 2.42E+00
4 -8.928707 0.194993 3.925107 3.01E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.553 bohr
inter-image distance = 2.138 bohr
broyden uphill step : history is reset
------------------------------ iteration 12 ------------------------------
tcpu = 220.2 self-consistency for image 2
tcpu = 226.6 self-consistency for image 3
tcpu = 234.9 self-consistency for image 4
activation energy (->) = 0.000002 eV
activation energy (<-) = 0.000000 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.4229896 0.687762 F
3 -689.3638343 0.064226 F
4 -689.4244261 0.682928 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -6.077349 0.075940 1.073749 3.35E+00
3 -6.055088 0.082584 1.051488 2.69E+00
4 -6.086382 0.076423 1.082782 3.34E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.546 bohr
inter-image distance = 2.136 bohr
------------------------------ iteration 13 ------------------------------
tcpu = 241.5 self-consistency for image 2
tcpu = 249.6 self-consistency for image 3
tcpu = 265.2 self-consistency for image 4
activation energy (->) = 0.000002 eV
activation energy (<-) = 0.000000 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.4445978 0.414055 F
3 -689.3454613 0.053622 F
4 -689.4466381 0.408909 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -2.432178 -0.083410 2.571422 3.72E+00
3 -2.448652 -0.073463 2.554948 3.46E+00
4 -2.413000 -0.084268 2.590600 3.72E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.510 bohr
inter-image distance = 2.128 bohr
------------------------------ iteration 14 ------------------------------
tcpu = 275.0 self-consistency for image 2
tcpu = 284.5 self-consistency for image 3
tcpu = 292.2 self-consistency for image 4
activation energy (->) = 0.020659 eV
activation energy (<-) = 0.020656 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3874150 0.261742 F
3 -689.2916012 0.050380 F
4 -689.3880937 0.262550 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -3.460422 -0.036494 1.543178 3.58E+00
3 -3.522614 -0.025615 1.480986 3.23E+00
4 -3.449960 -0.037085 1.553640 3.58E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.484 bohr
inter-image distance = 2.121 bohr
------------------------------ iteration 15 ------------------------------
tcpu = 300.6 self-consistency for image 2
tcpu = 308.0 self-consistency for image 3
tcpu = 313.0 self-consistency for image 4
activation energy (->) = 0.018588 eV
activation energy (<-) = 0.018586 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3799635 0.191874 F
3 -689.2936720 0.052503 F
4 -689.3801515 0.189212 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -4.754265 0.020687 0.249335 3.41E+00
3 -4.791612 0.029395 0.211988 2.95E+00
4 -4.751735 0.020431 0.251865 3.41E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.468 bohr
inter-image distance = 2.117 bohr
------------------------------ iteration 16 ------------------------------
tcpu = 318.2 self-consistency for image 2
tcpu = 321.1 self-consistency for image 3
tcpu = 325.3 self-consistency for image 4
activation energy (->) = 0.006678 eV
activation energy (<-) = 0.006676 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3918768 0.161571 F
3 -689.3055821 0.047413 F
4 -689.3919604 0.156417 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -5.115778 0.036493 0.112178 3.35E+00
3 -5.121174 0.043457 0.117574 2.88E+00
4 -5.112492 0.036360 0.108892 3.35E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.458 bohr
inter-image distance = 2.114 bohr
------------------------------ iteration 17 ------------------------------
tcpu = 328.3 self-consistency for image 2
tcpu = 331.0 self-consistency for image 3
tcpu = 333.3 self-consistency for image 4
activation energy (->) = 0.008751 eV
activation energy (<-) = 0.008749 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3911346 0.138470 F
3 -689.3035091 0.051021 F
4 -689.3913188 0.134708 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -5.068765 0.034694 0.065165 3.35E+00
3 -5.070713 0.041245 0.067113 2.90E+00
4 -5.069746 0.034719 0.066146 3.35E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.452 bohr
inter-image distance = 2.113 bohr
------------------------------ iteration 18 ------------------------------
tcpu = 335.9 self-consistency for image 2
tcpu = 339.2 self-consistency for image 3
tcpu = 343.1 self-consistency for image 4
activation energy (->) = 0.014808 eV
activation energy (<-) = 0.014806 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3885816 0.080615 F
3 -689.2974518 0.041128 F
4 -689.3886794 0.078476 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -4.923028 0.028652 0.080572 3.35E+00
3 -4.906237 0.034276 0.097363 2.93E+00
4 -4.924652 0.028709 0.078948 3.35E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.433 bohr
inter-image distance = 2.108 bohr
------------------------------ iteration 19 ------------------------------
tcpu = 346.2 self-consistency for image 2
tcpu = 349.3 self-consistency for image 3
tcpu = 352.3 self-consistency for image 4
activation energy (->) = 0.014890 eV
activation energy (<-) = 0.014888 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3888994 0.024188 F
3 -689.2973698 0.040095 F
4 -689.3889117 0.024807 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -4.913921 0.028298 0.089679 3.33E+00
3 -4.900593 0.034018 0.103007 2.94E+00
4 -4.913940 0.028311 0.089660 3.33E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.409 bohr
inter-image distance = 2.102 bohr
------------------------------ iteration 20 ------------------------------
tcpu = 355.5 self-consistency for image 2
tcpu = 358.2 self-consistency for image 3
tcpu = 361.3 self-consistency for image 4
activation energy (->) = 0.012030 eV
activation energy (<-) = 0.012028 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3908028 0.012546 F
3 -689.3002297 0.036425 F
4 -689.3908367 0.013549 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -4.984984 0.031303 0.018616 3.32E+00
3 -4.980743 0.037476 0.022857 2.93E+00
4 -4.985736 0.031315 0.017864 3.32E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.404 bohr
inter-image distance = 2.101 bohr
------------------------------ iteration 21 ------------------------------
tcpu = 364.1 self-consistency for image 2
tcpu = 365.9 self-consistency for image 3
tcpu = 367.3 self-consistency for image 4
activation energy (->) = 0.010504 eV
activation energy (<-) = 0.010502 eV
image energy (eV) error (eV/A) frozen
1 -689.3122598 0.019331 T
2 -689.3916162 0.012742 F
3 -689.3017556 0.034334 F
4 -689.3916224 0.012419 F
5 -689.3122577 0.019356 T
image Fermi (eV) charge (e) error (V) DOS (e/V)
1 -4.503017 0.000000 0.500583 3.75E+00
2 -5.013316 0.032579 0.009716 3.31E+00
3 -5.020585 0.039015 0.016985 2.92E+00
4 -5.013125 0.032558 0.009525 3.31E+00
5 -4.503472 0.000000 0.500128 3.75E+00
path length = 8.401 bohr
inter-image distance = 2.100 bohr
---------------------------------------------------------------------------
neb: convergence achieved in 21 iterations
NEB : 5m53.37s CPU 6m 9.25s WALL
This run was terminated on: 14:41:43 19May2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

41
NEB/examples/ESM_example/reference/Al001+H_fcp0.path → NEB/examples/ESM_example/reference/Al001+H_FCP_vm05.path
View File

@ -1,42 +1,49 @@
RESTART INFORMATION
32
21
50
0
NUMBER OF IMAGES
5
APPLY CONSTANT BIAS
T
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-25.3317556016
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
-25.3317583132
1.300000000000E+01 -1.654828390245E-01 1.021379834184E+02
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000384736777 0 0 1
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 -0.000000000000 -0.000000000000 0.000375921254 0 0 1
Image: 2
-25.3342780523
-25.3346746106
1.296742122687E+01 -1.842359689617E-01 9.012515940329E+01
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
1.415676809098 1.415676809098 2.479990622658 -0.000000000000 -0.000000000000 0.000302358031
1.415842338504 1.415842338504 2.467236876006 -0.000000000000 -0.000000000000 -0.000154544118
Image: 3
-25.3342228145
-25.3313722943
1.296098493782E+01 -1.845030776511E-01 7.939612378213E+01
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
2.705750871531 2.705750871531 1.488795269768 -0.000000000000 -0.000000000000 0.000299144968
2.705425959600 2.705425959600 1.431613035005 0.000000000000 0.000000000000 -0.000667695448
Image: 4
-25.3342764776
-25.3346748384
1.296744205639E+01 -1.842289440853E-01 9.012532906611E+01
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
3.995150960861 3.995150960861 2.479999188253 0.000000000000 0.000000000000 0.000311742384
3.995036684092 3.995036684092 2.467121769966 0.000000000000 0.000000000000 -0.000137037950
Image: 5
-25.3317555638
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-25.3317582384
1.300000000000E+01 -1.654995480514E-01 1.021490190091E+02
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 0.000000000000 0.000372494725
5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 -0.000000000000 0.000376422156

35
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05.xyz Normal file
View File

@ -0,0 +1,35 @@
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.0000000000 0.0000000000 1.6460341155
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.7492314998 0.7492314998 1.3056055287
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 1.4316497636 1.4316497636 0.7575769930
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.1140823699 2.1140823699 1.3055446172
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.8634511422 2.8634511422 1.6460341155

73
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05_1/Al001+H_FCP_vm05.esm1 Normal file
View File

@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000251 420.7394576 -421.2637624 -0.5243048
-5.75 0.0000593 420.7394538 -421.2629454 -0.5234916
-5.58 0.0000134 420.7394425 -421.2645387 -0.5250962
-5.42 0.0001927 420.7394249 -421.2622998 -0.5228749
-5.25 0.0000935 420.7393834 -421.2649988 -0.5256154
-5.08 0.0003818 420.7393201 -421.2620551 -0.5227351
-4.92 0.0003406 420.7392053 -421.2649772 -0.5257719
-4.75 0.0007511 420.7390296 -421.2623046 -0.5232750
-4.58 0.0008987 420.7387448 -421.2644683 -0.5257234
-4.42 0.0014387 420.7383153 -421.2629933 -0.5246780
-4.25 0.0020089 420.7376662 -421.2636052 -0.5259390
-4.08 0.0029726 420.7367037 -421.2639253 -0.5272217
-3.92 0.0043728 420.7352797 -421.2626360 -0.5273563
-3.75 0.0061746 420.7331818 -421.2648197 -0.5316379
-3.58 0.0091312 420.7301210 -421.2618574 -0.5317364
-3.42 0.0131750 420.7256494 -421.2653852 -0.5397358
-3.25 0.0195421 420.7191262 -421.2615338 -0.5424076
-3.08 0.0281809 420.7095824 -421.2654003 -0.5558179
-2.92 0.0412851 420.6956605 -421.2618247 -0.5661642
-2.75 0.0605522 420.6753357 -421.2647734 -0.5894378
-2.58 0.0897936 420.6456021 -421.2627420 -0.6171399
-2.42 0.1328573 420.6019330 -421.2635670 -0.6616339
-2.25 0.1966020 420.5376413 -421.2641520 -0.7265107
-2.08 0.2919980 420.4428167 -421.2619701 -0.8191534
-1.92 0.4337968 420.3026522 -421.2658328 -0.9631806
-1.75 0.6404484 420.0951761 -421.2602107 -1.1650346
-1.58 0.9320279 419.7884691 -421.2676203 -1.4791512
-1.42 1.3349881 419.3374968 -421.2583836 -1.9208868
-1.25 1.8723214 418.6802015 -421.2700036 -2.5898022
-1.08 2.5446708 417.7341957 -421.2565090 -3.5223133
-0.92 3.2977354 416.3971355 -421.2796962 -4.8825608
-0.75 4.0260817 414.5549840 -421.1992933 -6.6443092
-0.58 4.6184002 412.0975849 -421.3835641 -9.2859793
-0.42 5.0169694 408.9349026 -422.3863100 -13.4514073
-0.25 5.2256890 405.0057733 -422.6401765 -17.6344033
-0.08 5.2746228 400.2778164 -420.2646294 -19.9868130
0.08 5.2002610 394.7430591 -414.7471775 -20.0041184
0.25 5.0370204 388.4124567 -406.0886335 -17.6761768
0.42 4.8038827 381.3107512 -394.7999190 -13.4891678
0.58 4.4776890 373.4740088 -382.7629685 -9.2889598
0.75 4.0356379 364.9525435 -371.5440242 -6.5914808
0.92 3.5090047 355.8137274 -360.5899865 -4.7762591
1.08 2.9978904 346.1369150 -349.5323696 -3.3954545
1.25 2.5836245 335.9993727 -338.5126707 -2.5132980
1.42 2.2832555 325.4643696 -327.4742077 -2.0098381
1.58 2.0188725 314.5788748 -316.3169725 -1.7380978
1.75 1.6278736 303.3857798 -304.7625790 -1.3767992
1.92 1.1565397 291.9443229 -292.8863722 -0.9420494
2.08 0.7699341 280.3243950 -280.9178925 -0.5934976
2.25 0.4961596 268.5850251 -268.9666812 -0.3816561
2.42 0.3181620 256.7683742 -257.0114455 -0.2430714
2.58 0.2044757 244.9021503 -245.0569621 -0.1548118
2.75 0.1298623 233.0040995 -233.1047554 -0.1006558
2.92 0.0824021 221.0857985 -221.1478689 -0.0620704
3.08 0.0522243 209.1546539 -209.1973977 -0.0427439
3.25 0.0340914 197.2153471 -197.2394614 -0.0241144
3.42 0.0215580 185.2707522 -185.2893548 -0.0186026
3.58 0.0140417 173.3227836 -173.3317018 -0.0089182
3.75 0.0087135 161.3726409 -161.3807353 -0.0080944
3.92 0.0059103 149.4211258 -149.4244178 -0.0032919
4.08 0.0037070 137.4687013 -137.4717712 -0.0030699
4.25 0.0024347 125.5156945 -125.5173361 -0.0016416
4.42 0.0015514 113.5623107 -113.5627610 -0.0004503
4.58 0.0009452 101.6086858 -101.6101537 -0.0014679
4.75 0.0007444 89.6549094 -89.6539915 0.0009179
4.92 0.0002996 77.7010246 -77.7026175 -0.0015929
5.08 0.0003616 65.7470843 -65.7456626 0.0014217
5.25 0.0000255 53.7930971 -53.7945912 -0.0014941
5.42 0.0001987 41.8390960 -41.8378317 0.0012642
5.58 -0.0000451 29.8850730 -29.8860785 -0.0010055
5.75 0.0000884 17.9310493 -17.9304071 0.0006423
5.92 -0.0000223 5.9770173 -5.9772439 -0.0002266

629
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05_1/Al001+H_FCP_vm05.xml Normal file
View File

@ -0,0 +1,629 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:35:45">This run was terminated on: 14:35:45 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_vm05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
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<scf_conv>
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-3.985821302310894e-1 -3.713588946151134e-1 -3.212375188745850e-1 -2.935696572335157e-1 -2.310201415378664e-1
-1.615477446110207e-1 -1.508839288001127e-1 -1.310973573895799e-1 -1.179762189553515e-1 -9.963693962617501e-2
-8.231154164535772e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.785961515569169e-1 4.733287609830105e-3 1.598159365956420e-8 5.206945985491984e-14 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-3.825683772333655e-1 -3.590821269659823e-1 -3.469386947555234e-1 -3.257869073786637e-1 -2.306618147450168e-1
-1.474388990734061e-1 -1.282963628867710e-1 -1.119617466446958e-1 -9.003970226314422e-2 -8.801278748020607e-2
-8.379210645308870e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000001e0
9.183107312315530e-4 1.436149921207885e-9 5.551115123125783e-17 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-3.825683594840922e-1 -3.590822768874279e-1 -3.469385014128090e-1 -3.257869754992629e-1 -2.306618128244345e-1
-1.474325335437516e-1 -1.282972713202373e-1 -1.119621178370648e-1 -9.003787706056173e-2 -8.800885614350333e-2
-8.379315670947685e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000001e0
9.153361913268876e-4 1.437308938534443e-9 5.551115123125783e-17 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-3.985821209182713e-1 -3.713589156229815e-1 -3.212374487776656e-1 -2.935697209576842e-1 -2.310201389912085e-1
-1.615477212873549e-1 -1.508836729271211e-1 -1.310964903044521e-1 -1.179770877630269e-1 -9.963643264652674e-2
-8.230568418033519e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.785951497531410e-1 4.732751751011510e-3 1.597006288323044e-8 5.212497100615110e-14 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.071340562199703e-1 -3.798448373661711e-1 -2.928502421589156e-1 -2.569630015728236e-1 -2.217359523212470e-1
-2.056045711887537e-1 -1.829267923985727e-1 -1.671902455400490e-1 -1.162658314119623e-1 -9.801627437316352e-2
-5.212118399605004e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000010712e0
1.000005716552121e0 1.064831266126931e0 5.232697584528115e-1 7.827072323607354e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
</band_structure>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>5.874177000000000e0</cpu>
<wall>6.046188116073608e0</wall>
</total>
<partial label="electrons" calls="1">
<cpu>5.589420000000000e0</cpu>
<wall>5.738495826721191e0</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:35:45"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05_2/Al001+H_FCP_vm05.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 -0.0000296 422.1781323 -423.1420076 -0.9638753
-5.75 0.0000916 422.1781339 -423.1411566 -0.9630227
-5.58 -0.0000262 422.1781264 -423.1427789 -0.9646525
-5.42 0.0002001 422.1781161 -423.1405184 -0.9624023
-5.25 0.0000755 422.1780823 -423.1432298 -0.9651475
-5.08 0.0003586 422.1780290 -423.1402838 -0.9622548
-4.92 0.0003419 422.1779272 -423.1431981 -0.9652709
-4.75 0.0006951 422.1777660 -423.1405425 -0.9627765
-4.58 0.0009109 422.1775017 -423.1426816 -0.9651799
-4.42 0.0013686 422.1770939 -423.1412365 -0.9641426
-4.25 0.0020316 422.1764737 -423.1418159 -0.9653422
-4.08 0.0029058 422.1755403 -423.1421682 -0.9666280
-3.92 0.0043993 422.1741521 -423.1408500 -0.9666980
-3.75 0.0061842 422.1720882 -423.1430565 -0.9709682
-3.58 0.0092569 422.1690576 -423.1400797 -0.9710220
-3.42 0.0133700 422.1645980 -423.1436122 -0.9790142
-3.25 0.0198691 422.1580561 -423.1397666 -0.9817105
-3.08 0.0288077 422.1484409 -423.1436169 -0.9951759
-2.92 0.0422597 422.1343518 -423.1400669 -1.0057151
-2.75 0.0621349 422.1137059 -423.1429826 -1.0292768
-2.58 0.0919805 422.0834102 -423.1409889 -1.0575787
-2.42 0.1361942 422.0388353 -423.1417746 -1.1029393
-2.25 0.2013195 421.9731249 -423.1423969 -1.1692720
-2.08 0.2985907 421.8761507 -423.1401835 -1.2640328
-1.92 0.4421963 421.7328285 -423.1440686 -1.4112400
-1.75 0.6508496 421.5209039 -423.1384362 -1.6175322
-1.58 0.9442135 421.2081572 -423.1458417 -1.9376845
-1.42 1.3479220 420.7492905 -423.1366248 -2.3873343
-1.25 1.8835394 420.0821495 -423.1482091 -3.0660595
-1.08 2.5502286 419.1246308 -423.1347652 -4.0101344
-0.92 3.2932308 417.7752608 -423.1578888 -5.3826281
-0.75 4.0066524 415.9215556 -423.0775590 -7.1560034
-0.58 4.5823029 413.4556035 -423.2617516 -9.8061481
-0.42 4.9690445 410.2898443 -424.2645755 -13.9747311
-0.25 5.1830541 406.3647619 -424.5183704 -18.1536086
-0.08 5.2650848 401.6470276 -422.1428815 -20.4958539
0.08 5.2543818 396.1235496 -416.6253923 -20.5018427
0.25 5.1699320 389.7957343 -407.9668565 -18.1711223
0.42 5.0085590 382.6765460 -396.6781706 -14.0016246
0.58 4.7401146 374.7911516 -384.6411552 -9.8500036
0.75 4.3576346 366.1807813 -373.4222395 -7.2414582
0.92 3.8920207 356.9036631 -362.4700189 -5.5663558
1.08 3.4063888 347.0302907 -351.4186244 -4.3883337
1.25 2.9021360 336.6349834 -340.2536172 -3.6186338
1.42 2.2812363 325.7965654 -328.6769988 -2.8804334
1.58 1.6250352 314.6090484 -316.7959791 -2.1869307
1.75 1.0970417 303.1707049 -304.8240523 -1.6533474
1.92 0.7174231 291.5623370 -292.8764405 -1.3141035
2.08 0.4645694 279.8423796 -280.9179084 -1.0755287
2.25 0.3004704 268.0501000 -268.9664347 -0.9163346
2.42 0.1933020 256.2110525 -257.0116129 -0.8005605
2.58 0.1242598 244.3418949 -245.0568482 -0.7149532
2.75 0.0796653 232.4533878 -233.1048331 -0.6514453
2.92 0.0520338 220.5524510 -221.1478181 -0.5953671
3.08 0.0335769 208.6434302 -209.1974271 -0.5539969
3.25 0.0221814 196.7291682 -197.2394496 -0.5102814
3.42 0.0141108 184.8114706 -185.2893525 -0.4778819
3.58 0.0094299 172.8915622 -173.3317153 -0.4401530
3.75 0.0060196 160.9701966 -161.3807138 -0.4105172
3.92 0.0040591 149.0478873 -149.4244445 -0.3765572
4.08 0.0026233 137.1249509 -137.4717421 -0.3467912
4.25 0.0016608 125.2016062 -125.5173650 -0.3157588
4.42 0.0011837 113.2779998 -113.5627346 -0.2847347
4.58 0.0006313 101.3542150 -101.6101757 -0.2559607
4.75 0.0005824 89.4303243 -89.6539752 -0.2236508
4.92 0.0001736 77.5063522 -77.7026274 -0.1962752
5.08 0.0002862 65.5823434 -65.7456595 -0.1633161
5.25 0.0000057 53.6582991 -53.7945878 -0.1362888
5.42 0.0001327 41.7342457 -41.8378408 -0.1035951
5.58 -0.0000221 29.8101780 -29.8860649 -0.0758869
5.75 0.0000275 17.8861095 -17.9304238 -0.0443143
5.92 0.0000194 5.9620382 -5.9772258 -0.0151876

636
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05_2/Al001+H_FCP_vm05.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:41:40">This run was terminated on: 14:41:40 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_vm05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>2</n_scf_steps>
<scf_error>2.057868069464759e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">1.415842338503750e0 1.415842338503750e0 2.467236876005712e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
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<symmetry>
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<forces rank="2" dims="3 5" order="F">
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</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>3.448423920000000e2</cpu>
<wall>3.604840810298920e2</wall>
</total>
<partial label="electrons" calls="63">
<cpu>3.184582449999999e2</cpu>
<wall>3.304231188297272e2</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:41:40"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05_3/Al001+H_FCP_vm05.esm1 Normal file
View File

@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000512 425.4215859 -426.1655900 -0.7440041
-5.75 -0.0000409 425.4215807 -426.1648054 -0.7432247
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0.42 5.6082966 385.3799089 -399.7073181 -14.3274092
0.58 5.4433070 377.2543466 -387.6590031 -10.4046565
0.75 4.9697787 368.2985243 -376.2017515 -7.9032272
0.92 4.1224134 358.5860908 -364.6004865 -6.0143957
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1.58 1.0750070 314.8291688 -316.7855363 -1.9563675
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4.25 0.0017481 125.1394162 -125.5173645 -0.3779483
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4.75 0.0004074 89.3859313 -89.6540428 -0.2681115
4.92 0.0004123 77.4678920 -77.7025512 -0.2346592
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5.25 0.0001935 53.6316782 -53.7945177 -0.1628395
5.42 0.0000062 41.7135361 -41.8378980 -0.1243618
5.58 0.0000655 29.7953883 -29.8860256 -0.0906373
5.75 0.0000013 17.8772330 -17.9304422 -0.0532093
5.92 -0.0000125 5.9590765 -5.9772292 -0.0181527

636
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:41:41">This run was terminated on: 14:41:41 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_vm05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>2</n_scf_steps>
<scf_error>1.935976782722419e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
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<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">2.705425959599594e0 2.705425959599594e0 1.431613035005042e0</atom>
</atomic_positions>
<cell>
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<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
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</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
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<b3>0.000000000000000e0 0.000000000000000e0 4.772416668979721e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
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<eband>-4.022992651175583e0</eband>
<ehart>9.306461161464416e1</ehart>
<vtxc>-4.276825989409333e0</vtxc>
<etxc>-1.996755444193748e1</etxc>
<ewald>8.744962233941278e1</ewald>
<demet>-4.420369999605018e-4</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>11</nbnd>
<nelec>1.296098493782100e1</nelec>
<num_of_atomic_wfc>17</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.845030776511133e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>18</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.000000000000e-2">mv</smearing>
<ks_energies>
<k_point weight="1.111111111111e-1">8.333333333333332e-2 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>3999</npw>
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</eigenvalues>
<occupations size="11">
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1.000000127065488e0 9.993152567659580e-1 2.587162362799322e-5 0.000000000000000e0 0.000000000000000e0
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</occupations>
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<ks_energies>
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</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>3.462645200000000e2</cpu>
<wall>3.619615099430085e2</wall>
</total>
<partial label="electrons" calls="64">
<cpu>3.194976819999999e2</cpu>
<wall>3.314878549575806e2</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:41:41"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05_4/Al001+H_FCP_vm05.esm1 Normal file
View File

@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 -0.0000295 422.1784523 -423.1423436 -0.9638914
-5.75 0.0000916 422.1784539 -423.1414927 -0.9630388
-5.58 -0.0000261 422.1784464 -423.1431149 -0.9646686
-5.42 0.0002002 422.1784361 -423.1408545 -0.9624184
-5.25 0.0000755 422.1784023 -423.1435659 -0.9651636
-5.08 0.0003588 422.1783489 -423.1406199 -0.9622709
-4.92 0.0003420 422.1782471 -423.1435342 -0.9652872
-4.75 0.0006954 422.1780858 -423.1408785 -0.9627927
-4.58 0.0009110 422.1778214 -423.1430177 -0.9651963
-4.42 0.0013689 422.1774134 -423.1415725 -0.9641591
-4.25 0.0020318 422.1767931 -423.1421520 -0.9653589
-4.08 0.0029062 422.1758595 -423.1425042 -0.9666448
-3.92 0.0043995 422.1744710 -423.1411861 -0.9667151
-3.75 0.0061844 422.1724069 -423.1433925 -0.9709856
-3.58 0.0092569 422.1693760 -423.1404157 -0.9710397
-3.42 0.0133698 422.1649161 -423.1439483 -0.9790322
-3.25 0.0198687 422.1583739 -423.1401026 -0.9817288
-3.08 0.0288065 422.1487586 -423.1439530 -0.9951944
-2.92 0.0422578 422.1346694 -423.1404029 -1.0057336
-2.75 0.0621319 422.1140237 -423.1433187 -1.0292950
-2.58 0.0919767 422.0837288 -423.1413249 -1.0575962
-2.42 0.1361887 422.0391552 -423.1421107 -1.1029555
-2.25 0.2013118 421.9734469 -423.1427329 -1.1692860
-2.08 0.2985800 421.8764761 -423.1405196 -1.2640435
-1.92 0.4421826 421.7331589 -423.1444046 -1.4112457
-1.75 0.6508328 421.5212415 -423.1387722 -1.6175307
-1.58 0.9441929 421.2085044 -423.1461778 -1.9376734
-1.42 1.3478966 420.7496505 -423.1369608 -2.3873103
-1.25 1.8835091 420.0825263 -423.1485452 -3.0660189
-1.08 2.5501959 419.1250289 -423.1351012 -4.0100722
-0.92 3.2931973 417.7756852 -423.1582250 -5.3825397
-0.75 4.0066196 415.9220115 -423.0778950 -7.1558834
-0.58 4.5822715 413.4560959 -423.2620877 -9.8059918
-0.42 4.9690219 410.2903780 -424.2649115 -13.9745335
-0.25 5.1830521 406.3653400 -424.5187065 -18.1533665
-0.08 5.2651169 401.6476504 -422.1432176 -20.4955672
0.08 5.2544536 396.1242121 -416.6257283 -20.5015162
0.25 5.1700370 389.7964255 -407.9671928 -18.1707673
0.42 5.0086817 382.6772500 -396.6785063 -14.0012563
0.58 4.7402389 374.7918499 -384.6414917 -9.8496418
0.75 4.3577507 366.1814549 -373.4225748 -7.2411198
0.92 3.8921120 356.9042945 -362.4703587 -5.5660643
1.08 3.4064412 347.0308660 -351.4189517 -4.3880857
1.25 2.9021040 336.6354952 -340.2538388 -3.6183435
1.42 2.2811163 325.7970188 -328.6770664 -2.8800476
1.58 1.6249153 314.6094604 -316.7959766 -2.1865163
1.75 1.0969647 303.1710934 -304.8240511 -1.6529577
1.92 0.7173854 291.5627139 -292.8764408 -1.3137269
2.08 0.4645616 279.8427508 -280.9179082 -1.0751574
2.25 0.3004766 268.0504669 -268.9664349 -0.9159680
2.42 0.1933151 256.2114141 -257.0116128 -0.8001986
2.58 0.1242738 244.3422495 -245.0568483 -0.7145988
2.75 0.0796789 232.4537331 -233.1048330 -0.6510999
2.92 0.0520455 220.5527851 -221.1478182 -0.5950331
3.08 0.0335870 208.6437512 -209.1974270 -0.5536758
3.25 0.0221896 196.7294746 -197.2394496 -0.5099750
3.42 0.0141172 184.8117610 -185.2893525 -0.4775914
3.58 0.0094348 172.8918358 -173.3317152 -0.4398794
3.75 0.0060229 160.9704527 -161.3807138 -0.4102612
3.92 0.0040617 149.0481253 -149.4244445 -0.3763192
4.08 0.0026248 137.1251703 -137.4717422 -0.3465719
4.25 0.0016619 125.2018069 -125.5173650 -0.3155581
4.42 0.0011842 113.2781816 -113.5627346 -0.2845531
4.58 0.0006317 101.3543777 -101.6101757 -0.2557980
4.75 0.0005826 89.4304679 -89.6539752 -0.2235072
4.92 0.0001737 77.5064767 -77.7026273 -0.1961506
5.08 0.0002863 65.5824488 -65.7456595 -0.1632107
5.25 0.0000057 53.6583853 -53.7945879 -0.1362026
5.42 0.0001328 41.7343128 -41.8378408 -0.1035280
5.58 -0.0000222 29.8102259 -29.8860649 -0.0758390
5.75 0.0000276 17.8861383 -17.9304237 -0.0442855
5.92 0.0000193 5.9620477 -5.9772258 -0.0151781

636
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:41:43">This run was terminated on: 14:41:43 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_vm05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>2</n_scf_steps>
<scf_error>1.819775104636403e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
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<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">3.995036684091537e0 3.995036684091537e0 2.467121769966102e0</atom>
</atomic_positions>
<cell>
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<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
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<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
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</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
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<symmetry>
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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</rotation>
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<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
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<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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<symmetry>
<info name="inversion">lattice_symmetry</info>
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</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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</rotation>
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<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
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<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
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<symmetry>
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<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
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</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
</symmetries>
<basis_set>
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<ecutwfc>1.000000000000000e1</ecutwfc>
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<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
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<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
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</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
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<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
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<eband>-3.993520155461815e0</eband>
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<ewald>8.632144301645438e1</ewald>
<demet>-3.984705974354966e-4</demet>
</total_energy>
<band_structure>
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<spinorbit>false</spinorbit>
<nbnd>11</nbnd>
<nelec>1.296744205639234e1</nelec>
<num_of_atomic_wfc>17</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.842289440853344e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>18</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.000000000000e-2">mv</smearing>
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<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4007</npw>
<eigenvalues size="11">
-4.425149884306330e-1 -3.727866769893542e-1 -3.485404515664803e-1 -2.886362969381607e-1 -2.440660150859512e-1
-1.944056666003045e-1 -1.869072876726742e-1 -1.609742792470723e-1 -1.394251301613890e-1 -1.318037902260214e-1
-9.137998507589572e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000280e0
1.032005146515649e0 5.961595806982267e-1 4.943603690343856e-5 9.303113834846499e-13 1.665334536937735e-16
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.283996358756140e-1 -3.930363096182557e-1 -3.435221974605223e-1 -3.129000224840607e-1 -2.440249235612768e-1
-1.804266314837762e-1 -1.690752620328569e-1 -1.511735685205733e-1 -1.350980481886197e-1 -1.183213873777705e-1
-9.832584805228972e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000293e0
1.843619067561578e-1 3.691973158203354e-3 4.751447801876196e-8 8.659739592076221e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.282883953580922e-1 -3.934008882751017e-1 -3.432802219622712e-1 -3.124836298611793e-1 -2.445840726410297e-1
-1.802327518416707e-1 -1.698862786544867e-1 -1.527228836762254e-1 -1.318229270038518e-1 -1.189236347944620e-1
-9.875336219885256e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000162e0
1.759850630568328e-1 5.298183058188577e-3 1.617287274102708e-7 1.665334536937735e-16 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4007</npw>
<eigenvalues size="11">
-4.424338587651659e-1 -3.737726066326127e-1 -3.475416622837395e-1 -2.873953788716127e-1 -2.456307212813476e-1
-1.946318413143885e-1 -1.858855381614813e-1 -1.665857671044079e-1 -1.362644790543739e-1 -1.313507469286247e-1
-7.801843404645598e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000053e0
1.038273149001172e0 5.194913957047111e-1 1.124621847675533e-3 3.153033389935445e-14 1.110223024625157e-16
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4011</npw>
<eigenvalues size="11">
-4.505930984421072e-1 -3.734643131457730e-1 -3.221106636239090e-1 -2.752850964461107e-1 -2.383293526718175e-1
-2.243649061226792e-1 -1.991517167623415e-1 -1.824975694083080e-1 -1.555850610017313e-1 -1.133406471657719e-1
-7.429619409107363e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000084378e0
1.000005663603967e0 1.081949182942116e0 2.904183058537741e-1 1.371335084821013e-6 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.358604584257832e-1 -4.014422334312676e-1 -3.146588492983099e-1 -2.762400635548110e-1 -2.456834448379666e-1
-2.197006609252409e-1 -2.022189914384463e-1 -1.828904040465156e-1 -1.351430969159466e-1 -1.055369092520987e-1
-6.962246781966913e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000050e0
1.000095746876770e0 1.059822287084963e0 3.138458357394676e-1 9.048317650695028e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.283996466072890e-1 -3.930362812414046e-1 -3.435222295681526e-1 -3.129000011090155e-1 -2.440249388405494e-1
-1.804266284450247e-1 -1.690752230842245e-1 -1.511736124926806e-1 -1.350980596901885e-1 -1.183213824277401e-1
-9.832588982843342e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000293e0
1.843617733741828e-1 3.691907982998011e-3 4.751616189402341e-8 8.659739592076221e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-4.164748766002068e-1 -3.806001154772702e-1 -3.658997157528774e-1 -3.449635309871641e-1 -2.401409105589690e-1
-1.649759672192804e-1 -1.477788886779799e-1 -1.301328957519263e-1 -1.115012042659538e-1 -1.080262887101490e-1
-1.052737092894940e-1
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000014950e0
4.888600113298613e-4 2.747140293024586e-9 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-4.163376828300477e-1 -3.815684255986513e-1 -3.648804245520571e-1 -3.450393505151330e-1 -2.403343829233698e-1
-1.653775102008344e-1 -1.469472136345262e-1 -1.303786693726710e-1 -1.123559762979963e-1 -1.075980490603675e-1
-1.054598121876717e-1
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000012379e0
6.046433904274284e-4 1.319541031996607e-9 5.551115123125783e-17 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.282884063910220e-1 -3.934008604205453e-1 -3.432802539977673e-1 -3.124836082151133e-1 -2.445840890878944e-1
-1.802327438219149e-1 -1.698862441157760e-1 -1.527229250013856e-1 -1.318229329051248e-1 -1.189236714474275e-1
-9.875335414802889e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000162e0
1.759847220556793e-1 5.298102999607590e-3 1.617339086545933e-7 1.665334536937735e-16 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.358256567348816e-1 -4.015369973200156e-1 -3.146796203864328e-1 -2.753606985379725e-1 -2.462083679475905e-1
-2.210122022404201e-1 -2.016912119506491e-1 -1.827016236923051e-1 -1.344759123422567e-1 -1.057953874745970e-1
-6.981298281766599e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000028e0
1.000045233103441e0 1.064666609952837e0 3.024631324692297e-1 4.218847493575595e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 5" order="F">
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 6.676954481907506e-4
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>3.480474500000000e2</cpu>
<wall>3.638101489543915e2</wall>
</total>
<partial label="electrons" calls="65">
<cpu>3.209181289999999e2</cpu>
<wall>3.329459817409516e2</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:41:43"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05_5/Al001+H_FCP_vm05.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000251 420.7398357 -421.2637624 -0.5239268
-5.75 0.0000592 420.7398318 -421.2629454 -0.5231135
-5.58 0.0000134 420.7398206 -421.2645387 -0.5247181
-5.42 0.0001928 420.7398030 -421.2622998 -0.5224968
-5.25 0.0000937 420.7397615 -421.2649988 -0.5252373
-5.08 0.0003820 420.7396981 -421.2620551 -0.5223570
-4.92 0.0003409 420.7395832 -421.2649772 -0.5253940
-4.75 0.0007516 420.7394075 -421.2623046 -0.5228971
-4.58 0.0008994 420.7391225 -421.2644683 -0.5253458
-4.42 0.0014396 420.7386926 -421.2629933 -0.5243006
-4.25 0.0020103 420.7380431 -421.2636052 -0.5255621
-4.08 0.0029747 420.7370799 -421.2639253 -0.5268454
-3.92 0.0043759 420.7356550 -421.2626360 -0.5269810
-3.75 0.0061790 420.7335556 -421.2648197 -0.5312641
-3.58 0.0091371 420.7304927 -421.2618574 -0.5313647
-3.42 0.0131827 420.7260180 -421.2653852 -0.5393672
-3.25 0.0195512 420.7194905 -421.2615338 -0.5420432
-3.08 0.0281912 420.7099412 -421.2654003 -0.5554591
-2.92 0.0412967 420.6960121 -421.2618247 -0.5658126
-2.75 0.0605658 420.6756783 -421.2647734 -0.5890952
-2.58 0.0898103 420.6459336 -421.2627420 -0.6168084
-2.42 0.1328776 420.6022509 -421.2635670 -0.6613161
-2.25 0.1966259 420.5379424 -421.2641520 -0.7262096
-2.08 0.2920241 420.4430974 -421.2619701 -0.8188727
-1.92 0.4338218 420.3029086 -421.2658328 -0.9629242
-1.75 0.6404660 420.0954043 -421.2602107 -1.1648064
-1.58 0.9320313 419.7886666 -421.2676203 -1.4789537
-1.42 1.3349731 419.3376631 -421.2583836 -1.9207205
-1.25 1.8722892 418.6803389 -421.2700036 -2.5896648
-1.08 2.5446264 417.7343091 -421.2565090 -3.5221999
-0.92 3.2976838 416.3972316 -421.2796962 -4.8824647
-0.75 4.0260250 414.5550707 -421.1992933 -6.6442225
-0.58 4.6183382 412.0976708 -421.3835641 -9.2858933
-0.42 5.0169025 408.9349974 -422.3863100 -13.4513126
-0.25 5.2256230 405.0058870 -422.6401765 -17.6342896
-0.08 5.2745720 400.2779590 -420.2646294 -19.9866704
0.08 5.2002455 394.7432381 -414.7471775 -20.0039394
0.25 5.0370565 388.4126743 -406.0886335 -17.6759592
0.42 4.8039717 381.3110018 -394.7999190 -13.4889172
0.58 4.4778159 373.4742789 -382.7629685 -9.2886896
0.75 4.0357767 364.9528141 -371.5440242 -6.5912101
0.92 3.5091274 355.8139776 -360.5899865 -4.7760089
1.08 2.9979718 346.1371263 -349.5323696 -3.3952433
1.25 2.5836477 335.9995328 -338.5126707 -2.5131380
1.42 2.2832142 325.4644749 -327.4742077 -2.0097328
1.58 2.0187806 314.5789316 -316.3169725 -1.7380409
1.75 1.6277752 303.3858016 -304.7625790 -1.3767773
1.92 1.1564693 291.9443243 -292.8863722 -0.9420480
2.08 0.7698927 280.3243868 -280.9178925 -0.5935058
2.25 0.4961382 268.5850137 -268.9666812 -0.3816675
2.42 0.3181520 256.7683630 -257.0114455 -0.2430825
2.58 0.2044721 244.9021409 -245.0569621 -0.1548212
2.75 0.1298628 233.0040926 -233.1047554 -0.1006628
2.92 0.0824048 221.0857939 -221.1478689 -0.0620750
3.08 0.0522276 209.1546512 -209.1973977 -0.0427465
3.25 0.0340944 197.2153458 -197.2394614 -0.0241156
3.42 0.0215605 185.2707520 -185.2893548 -0.0186028
3.58 0.0140436 173.3227840 -173.3317018 -0.0089178
3.75 0.0087149 161.3726416 -161.3807353 -0.0080937
3.92 0.0059110 149.4211266 -149.4244178 -0.0032911
4.08 0.0037074 137.4687021 -137.4717712 -0.0030691
4.25 0.0024348 125.5156953 -125.5173361 -0.0016409
4.42 0.0015515 113.5623113 -113.5627610 -0.0004497
4.58 0.0009452 101.6086863 -101.6101537 -0.0014673
4.75 0.0007444 89.6549099 -89.6539915 0.0009183
4.92 0.0002996 77.7010249 -77.7026175 -0.0015925
5.08 0.0003615 65.7470845 -65.7456626 0.0014219
5.25 0.0000255 53.7930972 -53.7945912 -0.0014940
5.42 0.0001986 41.8390960 -41.8378317 0.0012643
5.58 -0.0000452 29.8850730 -29.8860785 -0.0010055
5.75 0.0000882 17.9310493 -17.9304071 0.0006423
5.92 -0.0000224 5.9770173 -5.9772439 -0.0002266

636
NEB/examples/ESM_example/reference/Al001+H_FCP_vm05_5/Al001+H_FCP_vm05.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:36:18">This run was terminated on: 14:36:18 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_vm05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
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41
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05.axsf Normal file
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@ -0,0 +1,41 @@
ANIMSTEPS 5
CRYSTAL
PRIMVEC
5.7269022844 0.0000000000 0.0000000000
0.0000000000 5.7269022844 0.0000000000
0.0000000000 0.0000000000 12.0000047808
PRIMCOORD 1
5 1
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H 0.0000000000 0.0000000000 1.6460341155 0.0000000000 0.0000000000 -0.0007103882
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PRIMCOORD 3
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PRIMCOORD 4
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45
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05.crd Normal file
View File

@ -0,0 +1,45 @@
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5
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05.dat Normal file
View File

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17
NEB/examples/ESM_example/reference/Al001+H_fcp1.in → NEB/examples/ESM_example/reference/Al001+H_FCP_vp05.in
View File

@ -6,17 +6,20 @@ BEGIN_PATH_INPUT
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
lfcpopt = .TRUE.
fcp_mu = -0.369253
fcp_tot_charge_first = 0.021755
fcp_tot_charge_last = 0.022195
!
! FCP
!
lfcp = .TRUE.
fcp_mu = -4.0036 !eV
fcp_scheme = 'coupled'
fcp_thr = 0.02 !eV
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp1'
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
prefix = 'Al001+H_FCP_vp05'
outdir = '/Users/otani/Program/q-e/tempdir/',
pseudo_dir = '/Users/otani/Program/q-e/pseudo/',
/
&SYSTEM
ibrav = 0,

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1184
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05.out Normal file
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File diff suppressed because it is too large Load Diff

49
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05.path Normal file
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@ -0,0 +1,49 @@
RESTART INFORMATION
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0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
2.705835029275 2.705835029275 1.548206123710 -0.000000000000 -0.000000000000 0.000875959825
Image: 4
-25.3342668322
1.301175175283E+01 -1.470034901350E-01 9.407328591228E+01
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.018237435900 4.018237435900 2.495285712309 0.000000000000 0.000000000000 -0.000217980510
Image: 5
-25.3317582384
1.300000000000E+01 -1.654995480514E-01 1.021490190091E+02
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 -0.000000000000 0.000376422156

35
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05.xyz Normal file
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@ -0,0 +1,35 @@
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.0000000000 0.0000000000 1.6460341155
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.7368692713 0.7368692713 1.3205509127
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 1.4318662340 1.4318662340 0.8192753984
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.1263596791 2.1263596791 1.3204483336
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.8634511422 2.8634511422 1.6460341155

73
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05_1/Al001+H_FCP_vp05.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000251 420.7394576 -421.2637624 -0.5243048
-5.75 0.0000593 420.7394538 -421.2629454 -0.5234916
-5.58 0.0000134 420.7394425 -421.2645387 -0.5250962
-5.42 0.0001927 420.7394249 -421.2622998 -0.5228749
-5.25 0.0000935 420.7393834 -421.2649988 -0.5256154
-5.08 0.0003818 420.7393201 -421.2620551 -0.5227351
-4.92 0.0003406 420.7392053 -421.2649772 -0.5257719
-4.75 0.0007511 420.7390296 -421.2623046 -0.5232750
-4.58 0.0008987 420.7387448 -421.2644683 -0.5257234
-4.42 0.0014387 420.7383153 -421.2629933 -0.5246780
-4.25 0.0020089 420.7376662 -421.2636052 -0.5259390
-4.08 0.0029726 420.7367037 -421.2639253 -0.5272217
-3.92 0.0043728 420.7352797 -421.2626360 -0.5273563
-3.75 0.0061746 420.7331818 -421.2648197 -0.5316379
-3.58 0.0091312 420.7301210 -421.2618574 -0.5317364
-3.42 0.0131750 420.7256494 -421.2653852 -0.5397358
-3.25 0.0195421 420.7191262 -421.2615338 -0.5424076
-3.08 0.0281809 420.7095824 -421.2654003 -0.5558179
-2.92 0.0412851 420.6956605 -421.2618247 -0.5661642
-2.75 0.0605522 420.6753357 -421.2647734 -0.5894378
-2.58 0.0897936 420.6456021 -421.2627420 -0.6171399
-2.42 0.1328573 420.6019330 -421.2635670 -0.6616339
-2.25 0.1966020 420.5376413 -421.2641520 -0.7265107
-2.08 0.2919980 420.4428167 -421.2619701 -0.8191534
-1.92 0.4337968 420.3026522 -421.2658328 -0.9631806
-1.75 0.6404484 420.0951761 -421.2602107 -1.1650346
-1.58 0.9320279 419.7884691 -421.2676203 -1.4791512
-1.42 1.3349881 419.3374968 -421.2583836 -1.9208868
-1.25 1.8723214 418.6802015 -421.2700036 -2.5898022
-1.08 2.5446708 417.7341957 -421.2565090 -3.5223133
-0.92 3.2977354 416.3971355 -421.2796962 -4.8825608
-0.75 4.0260817 414.5549840 -421.1992933 -6.6443092
-0.58 4.6184002 412.0975849 -421.3835641 -9.2859793
-0.42 5.0169694 408.9349026 -422.3863100 -13.4514073
-0.25 5.2256890 405.0057733 -422.6401765 -17.6344033
-0.08 5.2746228 400.2778164 -420.2646294 -19.9868130
0.08 5.2002610 394.7430591 -414.7471775 -20.0041184
0.25 5.0370204 388.4124567 -406.0886335 -17.6761768
0.42 4.8038827 381.3107512 -394.7999190 -13.4891678
0.58 4.4776890 373.4740088 -382.7629685 -9.2889598
0.75 4.0356379 364.9525435 -371.5440242 -6.5914808
0.92 3.5090047 355.8137274 -360.5899865 -4.7762591
1.08 2.9978904 346.1369150 -349.5323696 -3.3954545
1.25 2.5836245 335.9993727 -338.5126707 -2.5132980
1.42 2.2832555 325.4643696 -327.4742077 -2.0098381
1.58 2.0188725 314.5788748 -316.3169725 -1.7380978
1.75 1.6278736 303.3857798 -304.7625790 -1.3767992
1.92 1.1565397 291.9443229 -292.8863722 -0.9420494
2.08 0.7699341 280.3243950 -280.9178925 -0.5934976
2.25 0.4961596 268.5850251 -268.9666812 -0.3816561
2.42 0.3181620 256.7683742 -257.0114455 -0.2430714
2.58 0.2044757 244.9021503 -245.0569621 -0.1548118
2.75 0.1298623 233.0040995 -233.1047554 -0.1006558
2.92 0.0824021 221.0857985 -221.1478689 -0.0620704
3.08 0.0522243 209.1546539 -209.1973977 -0.0427439
3.25 0.0340914 197.2153471 -197.2394614 -0.0241144
3.42 0.0215580 185.2707522 -185.2893548 -0.0186026
3.58 0.0140417 173.3227836 -173.3317018 -0.0089182
3.75 0.0087135 161.3726409 -161.3807353 -0.0080944
3.92 0.0059103 149.4211258 -149.4244178 -0.0032919
4.08 0.0037070 137.4687013 -137.4717712 -0.0030699
4.25 0.0024347 125.5156945 -125.5173361 -0.0016416
4.42 0.0015514 113.5623107 -113.5627610 -0.0004503
4.58 0.0009452 101.6086858 -101.6101537 -0.0014679
4.75 0.0007444 89.6549094 -89.6539915 0.0009179
4.92 0.0002996 77.7010246 -77.7026175 -0.0015929
5.08 0.0003616 65.7470843 -65.7456626 0.0014217
5.25 0.0000255 53.7930971 -53.7945912 -0.0014941
5.42 0.0001987 41.8390960 -41.8378317 0.0012642
5.58 -0.0000451 29.8850730 -29.8860785 -0.0010055
5.75 0.0000884 17.9310493 -17.9304071 0.0006423
5.92 -0.0000223 5.9770173 -5.9772439 -0.0002266

629
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05_1/Al001+H_FCP_vp05.xml Normal file
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@ -0,0 +1,629 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:42: 0">This run was terminated on: 14:42: 0 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_vp05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>10</n_scf_steps>
<scf_error>1.515319720875198e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">0.000000000000000e0 0.000000000000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
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</basis_set>
<dft>
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<boundary_conditions>
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<demet>-5.047095992974137e-4</demet>
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<nelec>1.300000000000000e1</nelec>
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<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
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<nks>18</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.000000000000e-2">mv</smearing>
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0.000000000000000e0
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</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>5.486732000000000e0</cpu>
<wall>5.647607088088989e0</wall>
</total>
<partial label="electrons" calls="1">
<cpu>5.201052000000000e0</cpu>
<wall>5.337018013000488e0</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:42: 0"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05_2/Al001+H_FCP_vp05.esm1 Normal file
View File

@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 -0.0000551 423.1275670 -423.0595583 0.0680087
-5.75 0.0001006 423.1275712 -423.0586929 0.0688783
-5.58 -0.0000479 423.1275662 -423.0603258 0.0672405
-5.42 0.0001897 423.1275610 -423.0580594 0.0695015
-5.25 0.0000641 423.1275341 -423.0607715 0.0667625
-5.08 0.0003306 423.1274897 -423.0578300 0.0696597
-4.92 0.0003402 423.1274002 -423.0607352 0.0666651
-4.75 0.0006535 423.1272530 -423.0580924 0.0691606
-4.58 0.0009126 423.1270073 -423.0602162 0.0667912
-4.42 0.0013198 423.1266198 -423.0587874 0.0678324
-4.25 0.0020276 423.1260255 -423.0593511 0.0666743
-4.08 0.0028582 423.1251203 -423.0597169 0.0654034
-3.92 0.0043804 423.1237662 -423.0583888 0.0653774
-3.75 0.0061415 423.1217404 -423.0606006 0.0611397
-3.58 0.0092186 423.1187538 -423.0576236 0.0611302
-3.42 0.0133431 423.1143439 -423.0611509 0.0531930
-3.25 0.0198232 423.1078565 -423.0573156 0.0505409
-3.08 0.0288057 423.0983017 -423.0611514 0.0371503
-2.92 0.0422273 423.0842747 -423.0576189 0.0266558
-2.75 0.0621887 423.0636937 -423.0605158 0.0031779
-2.58 0.0920313 423.0334567 -423.0585404 -0.0250838
-2.42 0.1363754 422.9889301 -423.0593102 -0.0703800
-2.25 0.2015812 422.9232416 -423.0599442 -0.1367026
-2.08 0.2990877 422.8262467 -423.0577248 -0.2314781
-1.92 0.4429647 422.6828275 -423.0616090 -0.3787815
-1.75 0.6519760 422.4706870 -423.0559850 -0.5852980
-1.58 0.9457765 422.1575504 -423.0633747 -0.9058243
-1.42 1.3498932 421.6980551 -423.0541802 -1.3561251
-1.25 1.8859564 421.0299822 -423.0657369 -2.0357547
-1.08 2.5526857 420.0711673 -423.0523235 -2.9811562
-0.92 3.2954007 418.7201275 -423.0754167 -4.3552892
-0.75 4.0078132 416.8644307 -422.9951138 -6.1306830
-0.58 4.5821344 414.3963118 -423.1792869 -8.7829751
-0.42 4.9668992 411.2284211 -424.1821187 -12.9536975
-0.25 5.1785312 407.3015402 -424.4359216 -17.1343814
-0.08 5.2577303 402.5827074 -422.0604045 -19.4776970
0.08 5.2446074 397.0592531 -416.5429684 -19.4837153
0.25 5.1593194 390.7329381 -407.8843492 -17.1514111
0.42 4.9989790 383.6168531 -396.5957847 -12.9789316
0.58 4.7328286 375.7360114 -384.5585938 -8.8225824
0.75 4.3522636 367.1313211 -373.3399583 -6.2086372
0.92 3.8904179 357.8606765 -362.3867250 -4.5260486
1.08 3.4108371 347.9940060 -351.3377956 -3.3437895
1.25 2.9246215 337.6045544 -340.1975812 -2.5930268
1.42 2.3276308 326.7684494 -328.6590043 -1.8905549
1.58 1.6765029 315.5764086 -316.7963453 -1.2199367
1.75 1.1410311 304.1258123 -304.8244280 -0.6986157
1.92 0.7525325 292.4984596 -292.8763545 -0.3778949
2.08 0.4909897 280.7541376 -280.9179696 -0.1638319
2.25 0.3207427 268.9334067 -268.9663816 -0.0329749
2.42 0.2085174 257.0627905 -257.0116595 0.0511310
2.58 0.1357560 245.1597130 -245.0568089 0.1029042
2.75 0.0881428 233.2355170 -233.1048644 0.1306527
2.92 0.0584397 221.2975787 -221.1477952 0.1497836
3.08 0.0384004 209.3505692 -209.1974417 0.1531274
3.25 0.0257979 197.3975742 -197.2394426 0.1581316
3.42 0.0168338 185.4405851 -185.2893527 0.1512325
3.58 0.0113985 173.4809669 -173.3317206 0.1492463
3.75 0.0075390 161.5195849 -161.3807043 0.1388806
3.92 0.0051166 149.5570276 -149.4244566 0.1325711
4.08 0.0034594 137.5936769 -137.4717290 0.1219480
4.25 0.0022071 125.6297918 -125.5173779 0.1124139
4.42 0.0016282 113.6655579 -113.5627232 0.1028346
4.58 0.0009176 101.7010789 -101.6101847 0.0908942
4.75 0.0008075 89.7364483 -89.6539693 0.0824790
4.92 0.0003241 77.7717023 -77.7026299 0.0690724
5.08 0.0003786 65.8068964 -65.7456603 0.0612360
5.25 0.0000900 53.8420398 -53.7945840 0.0474558
5.42 0.0001543 41.8771625 -41.8378471 0.0393154
5.58 0.0000278 29.9122656 -29.8860568 0.0262088
5.75 0.0000120 17.9473624 -17.9304327 0.0169297
5.92 0.0000467 5.9824564 -5.9772169 0.0052395

636
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:49:33">This run was terminated on: 14:49:33 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_vp05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>4</n_scf_steps>
<scf_error>1.260044641484684e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">1.392481112442904e0 1.392481112442904e0 2.495479558536704e0</atom>
</atomic_positions>
<cell>
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<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 4.772416668979721e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
<etot>-2.533600546967535e1</etot>
<eband>-3.518378148453609e0</eband>
<ehart>9.241765854812272e1</ehart>
<vtxc>-4.296930667425043e0</vtxc>
<etxc>-1.998404958655789e1</etxc>
<ewald>8.628704889331498e1</ewald>
<demet>-4.873779434751527e-4</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>11</nbnd>
<nelec>1.301183169454906e1</nelec>
<num_of_atomic_wfc>17</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.469403518433475e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>18</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.000000000000e-2">mv</smearing>
<ks_energies>
<k_point weight="1.111111111111e-1">8.333333333333332e-2 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>3999</npw>
<eigenvalues size="11">
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<occupations size="11">
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</occupations>
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<ks_energies>
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<npw>4011</npw>
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0.000000000000000e0
</occupations>
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<ks_energies>
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<npw>4016</npw>
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</eigenvalues>
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0.000000000000000e0
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<npw>4016</npw>
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-3.337064186603901e-2
</eigenvalues>
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0.000000000000000e0
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0.000000000000000e0
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1.000007769616314e0 1.082292438876594e0 1.381314474886502e-1 1.612459282152034e-5 0.000000000000000e0
0.000000000000000e0
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0.000000000000000e0
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0.000000000000000e0
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2.103475244147694e-1 5.720436342096013e-3 1.834102951736583e-7 3.885780586188048e-16 0.000000000000000e0
0.000000000000000e0
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<npw>4007</npw>
<eigenvalues size="11">
-4.050035031446838e-1 -3.363602224723222e-1 -3.102939088278875e-1 -2.503039164796136e-1 -2.090113087959287e-1
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0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4011</npw>
<eigenvalues size="11">
-4.131679450613671e-1 -3.360935851239173e-1 -2.849637310290984e-1 -2.382005516696520e-1 -2.012773562378181e-1
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<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000067562e0
1.000004506286500e0 1.081419664243462e0 2.927267360284485e-1 2.692327671305339e-6 0.000000000000000e0
0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-3.984163638201842e-1 -3.640711628639336e-1 -2.776246454134730e-1 -2.389559056430808e-1 -2.085461513531476e-1
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-3.316011721848372e-2
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<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000042e0
1.000078652498918e0 1.056806367456799e0 3.743634469844121e-1 1.065814103640151e-14 0.000000000000000e0
0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-3.909444317551101e-1 -3.556631150347804e-1 -3.062657810354875e-1 -2.755828007762011e-1 -2.077710067981450e-1
-1.438677791612891e-1 -1.320641375935110e-1 -1.139557959552319e-1 -9.844832491296385e-2 -8.132897144796360e-2
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000098e0
2.182879250521276e-1 4.183609839958802e-3 5.030293914742856e-8 1.759703494030873e-14 0.000000000000000e0
0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-3.789866150500405e-1 -3.432112537640468e-1 -3.286324676637321e-1 -3.076312903991141e-1 -2.041363309710345e-1
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<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000004212e0
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0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
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<occupations size="11">
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0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-3.908356762358905e-1 -3.560186366955417e-1 -3.060300375294176e-1 -2.751719230622369e-1 -2.083222457386819e-1
-1.437040734515822e-1 -1.327736414692217e-1 -1.155969184149828e-1 -9.520654722549533e-2 -8.187532762089694e-2
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0.000000000000000e0
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</band_structure>
<forces rank="2" dims="3 5" order="F">
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>4.395386430000001e2</cpu>
<wall>4.593963911533357e2</wall>
</total>
<partial label="electrons" calls="120">
<cpu>3.915448420000007e2</cpu>
<wall>4.045462293624879e2</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:49:33"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05_3/Al001+H_FCP_vp05.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000938 426.0692714 -425.8251657 0.2441057
-5.75 -0.0000703 426.0692624 -425.8244100 0.2448524
-5.58 0.0001133 426.0692573 -425.8259253 0.2433320
-5.42 0.0000307 426.0692404 -425.8237729 0.2454675
-5.25 0.0001817 426.0692142 -425.8263858 0.2428283
-5.08 0.0002350 426.0691623 -425.8235192 0.2456431
-4.92 0.0003784 426.0690730 -425.8263809 0.2426922
-4.75 0.0006685 426.0689234 -425.8237460 0.2451774
-4.58 0.0008721 426.0686736 -425.8258983 0.2427753
-4.42 0.0014534 426.0682836 -425.8244070 0.2438765
-4.25 0.0019619 426.0676740 -425.8250615 0.2426126
-4.08 0.0031590 426.0667524 -425.8253169 0.2414355
-3.92 0.0044408 426.0653482 -425.8241082 0.2412400
-3.75 0.0066625 426.0632492 -425.8262031 0.2370461
-3.58 0.0096304 426.0601217 -425.8233287 0.2367930
-3.42 0.0143460 426.0554946 -425.8267786 0.2287160
-3.25 0.0210958 426.0486436 -425.8229866 0.2256569
-3.08 0.0307479 426.0385231 -425.8268193 0.2117039
-2.92 0.0450227 426.0236309 -425.8232472 0.2003838
-2.75 0.0660799 426.0017545 -425.8262250 0.1755295
-2.58 0.0978385 425.9696120 -425.8241328 0.1454792
-2.42 0.1439146 425.9222970 -425.8250458 0.0972512
-2.25 0.2120565 425.8526437 -425.8255229 0.0271208
-2.08 0.3122940 425.7500873 -425.8234588 -0.0733715
-1.92 0.4602081 425.5990590 -425.8272062 -0.2281472
-1.75 0.6720414 425.3766882 -425.8216834 -0.4449952
-1.58 0.9680236 425.0502495 -425.8290235 -0.7787739
-1.42 1.3717159 424.5740794 -425.8198138 -1.2457344
-1.25 1.9047040 423.8860189 -425.8314599 -1.9454409
-1.08 2.5640024 422.9043979 -425.8178789 -2.9134810
-0.92 3.2932077 421.5289008 -425.8412153 -4.3123145
-0.75 3.9887193 419.6491236 -425.7606037 -6.1114801
-0.58 4.5485684 417.1598340 -425.9451325 -8.7852985
-0.42 4.9390403 413.9756496 -426.9475893 -12.9719397
-0.25 5.1908674 410.0363121 -427.2017483 -17.1654362
-0.08 5.3575638 405.3025016 -424.8259440 -19.5234424
0.08 5.4686751 399.7483101 -419.3086655 -19.5603554
0.25 5.5331790 393.3565742 -410.6500504 -17.2934763
0.42 5.5207816 386.1177956 -399.3624826 -13.2446871
0.58 5.3648370 378.0347427 -387.3338920 -9.2991493
0.75 4.9644041 369.1325643 -375.9938978 -6.8613335
0.92 4.2119069 359.4742652 -364.5440101 -5.0697449
1.08 3.2513335 349.1732279 -352.6473862 -3.4741583
1.25 2.3607496 338.3728470 -340.6961976 -2.3233505
1.42 1.6522860 327.2082913 -328.7310894 -1.5227981
1.58 1.1344788 315.7880407 -316.7856334 -0.9975927
1.75 0.7694299 304.1919745 -304.8246011 -0.6326266
1.92 0.5149887 292.4765868 -292.8759718 -0.3993850
2.08 0.3429743 280.6812200 -280.9181573 -0.2369373
2.25 0.2287037 268.8325598 -268.9663338 -0.1337740
2.42 0.1541746 256.9483393 -257.0116136 -0.0632744
2.58 0.1035458 245.0401953 -245.0569142 -0.0167189
2.75 0.0700205 233.1159602 -233.1047261 0.0112341
2.92 0.0472247 221.1808626 -221.1479454 0.0329172
3.08 0.0325800 209.2384197 -209.1972965 0.0411232
3.25 0.0223249 197.2909315 -197.2395702 0.0513612
3.42 0.0152956 185.3399795 -185.2892517 0.0507278
3.58 0.0104398 173.3866562 -173.3317897 0.0548664
3.75 0.0070959 161.4317142 -161.3806690 0.0510452
3.92 0.0050564 149.4756665 -149.4244593 0.0512073
4.08 0.0033109 137.5188428 -137.4717552 0.0470876
4.25 0.0024180 125.5614978 -125.5173285 0.0441693
4.42 0.0014643 113.6037862 -113.5627887 0.0409975
4.58 0.0011774 101.6458386 -101.6101110 0.0357276
4.75 0.0006625 89.6877162 -89.6540435 0.0336727
4.92 0.0005288 77.7294852 -77.7025625 0.0269228
5.08 0.0002785 65.7711762 -65.7457150 0.0254612
5.25 0.0001846 53.8128218 -53.7945467 0.0182751
5.42 0.0001480 41.8544383 -41.8378645 0.0165738
5.58 0.0000041 29.8960343 -29.8860601 0.0099742
5.75 0.0000972 17.9376252 -17.9304100 0.0072152
5.92 -0.0000754 5.9792066 -5.9772561 0.0019504

636
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05_3/Al001+H_FCP_vp05.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:49:36">This run was terminated on: 14:49:36 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_vp05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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<dft>
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</dft>
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-1.457068186734034e-1 -1.329884799760569e-1 -1.175399989427224e-1 -9.683382644555200e-2 -8.230349925624980e-2
-5.915566979502169e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000345917193e0
3.121976393922333e-1 5.929197573486922e-3 7.185838745704664e-7 2.386979502944086e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4007</npw>
<eigenvalues size="11">
-4.197619870518070e-1 -3.409818295287307e-1 -3.125126951430880e-1 -2.470222767913753e-1 -2.027997069450343e-1
-1.637133583736628e-1 -1.502947462060422e-1 -1.122768402608514e-1 -1.065912871680075e-1 -9.506904711861450e-2
-5.875185614892673e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000017889e0
1.071685230622171e0 6.371324661736459e-1 1.134038457584197e-8 6.912126426783516e-11 2.775557561562891e-16
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4011</npw>
<eigenvalues size="11">
-4.268981721620579e-1 -3.402914805376108e-1 -2.827679336839376e-1 -2.430638764013791e-1 -1.980314734213607e-1
-1.873381092946713e-1 -1.662147713695493e-1 -1.461520695361312e-1 -1.112248238271059e-1 -6.742710952498740e-2
-4.229911555735448e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000001450282e0
1.000005202109603e0 1.049014597075124e0 3.398504229916956e-1 4.632585870467665e-9 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.153185402516173e-1 -3.664139639655803e-1 -2.719157156541380e-1 -2.382690162811554e-1 -2.179341341123498e-1
-1.796253615758781e-1 -1.661585676992732e-1 -1.423390110945216e-1 -1.018730971450392e-1 -5.098231057878062e-2
-3.406264470708298e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.000446980817391e0 1.049537414632874e0 1.465407553467235e-1 6.156741783058806e-13 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.089933837691817e-1 -3.580576682183463e-1 -3.082460293842309e-1 -2.754148693158369e-1 -1.912303607162303e-1
-1.457068104539039e-1 -1.329884792183150e-1 -1.175399956434896e-1 -9.683382528316628e-2 -8.230352427843425e-2
-5.915565677510429e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000345915581e0
3.121971402638203e-1 5.929195630420548e-3 7.185821294664051e-7 2.386979502944086e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-4.001824824268787e-1 -3.452020842433629e-1 -3.298147386082322e-1 -3.084774006162427e-1 -1.759257950509119e-1
-1.265116100969500e-1 -1.116637337289657e-1 -9.294488509120477e-2 -8.423920223443906e-2 -7.336140799524626e-2
-6.957979513463355e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.002436625629015e0
2.393209966780607e-4 6.748341663254109e-9 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-4.001824814502351e-1 -3.452021063494930e-1 -3.298147020733829e-1 -3.084774159211073e-1 -1.759257955960146e-1
-1.265116408311990e-1 -1.116636788749066e-1 -9.294492683519206e-2 -8.423920601787700e-2 -7.336139547503667e-2
-6.957976336350796e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.002436625072493e0
2.393251081252989e-4 6.748026026848208e-9 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.089933826565799e-1 -3.580576750722270e-1 -3.082460102365319e-1 -2.754148830526017e-1 -1.912303632390107e-1
-1.457068217664209e-1 -1.329884774736174e-1 -1.175399906952319e-1 -9.683381217363813e-2 -8.230350877487142e-2
-5.915567415987548e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000345914939e0
3.121978272155654e-1 5.929191156520409e-3 7.185795121711358e-7 2.386979502944086e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.153185396526440e-1 -3.664139653825927e-1 -2.719157008857470e-1 -2.382690355111256e-1 -2.179341158229786e-1
-1.796253487066337e-1 -1.661585720162787e-1 -1.423390173392198e-1 -1.018730943341640e-1 -5.098224994732576e-2
-3.406237578211565e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.000446983678860e0 1.049537374431025e0 1.465409887878200e-1 6.156741783058806e-13 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 5" order="F">
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 2.330467081112707e-4
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>4.421966480000001e2</cpu>
<wall>4.621393809318543e2</wall>
</total>
<partial label="electrons" calls="121">
<cpu>3.938188620000007e2</cpu>
<wall>4.068750522136688e2</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:49:36"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05_4/Al001+H_FCP_vp05.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 -0.0000550 423.1267897 -423.0601242 0.0666655
-5.75 0.0001005 423.1267939 -423.0592589 0.0675350
-5.58 -0.0000479 423.1267889 -423.0608917 0.0658972
-5.42 0.0001897 423.1267836 -423.0586254 0.0681582
-5.25 0.0000640 423.1267568 -423.0613375 0.0654193
-5.08 0.0003307 423.1267124 -423.0583959 0.0683164
-4.92 0.0003401 423.1266229 -423.0613012 0.0653217
-4.75 0.0006536 423.1264757 -423.0586583 0.0678173
-4.58 0.0009125 423.1262300 -423.0607822 0.0654478
-4.42 0.0013200 423.1258424 -423.0593533 0.0664891
-4.25 0.0020275 423.1252481 -423.0599171 0.0653309
-4.08 0.0028585 423.1243428 -423.0602828 0.0640600
-3.92 0.0043805 423.1229887 -423.0589547 0.0640339
-3.75 0.0061418 423.1209628 -423.0611666 0.0597962
-3.58 0.0092191 423.1179761 -423.0581895 0.0597865
-3.42 0.0133436 423.1135660 -423.0617169 0.0518490
-3.25 0.0198241 423.1070783 -423.0578815 0.0491968
-3.08 0.0288067 423.0975230 -423.0617174 0.0358056
-2.92 0.0422290 423.0834955 -423.0581847 0.0253107
-2.75 0.0621905 423.0629137 -423.0610818 0.0018318
-2.58 0.0920341 423.0326755 -423.0591063 -0.0264308
-2.42 0.1363788 422.9881474 -423.0598762 -0.0717288
-2.25 0.2015861 422.9224568 -423.0605101 -0.1380533
-2.08 0.2990935 422.8254590 -423.0582907 -0.2328317
-1.92 0.4429718 422.6820361 -423.0621749 -0.3801388
-1.75 0.6519846 422.4698907 -423.0565509 -0.5866601
-1.58 0.9457865 422.1567480 -423.0639407 -0.9071927
-1.42 1.3499048 421.6972451 -423.0547461 -1.3575010
-1.25 1.8859684 421.0291627 -423.0663030 -2.0371403
-1.08 2.5526982 420.0703365 -423.0528894 -2.9825528
-0.92 3.2954112 418.7192836 -423.0759828 -4.3566991
-0.75 4.0078207 416.8635721 -422.9956797 -6.1321076
-0.58 4.5821363 414.3954373 -423.1798529 -8.7844156
-0.42 4.9668992 411.2275304 -424.1826846 -12.9551542
-0.25 5.1785369 407.3006332 -424.4364875 -17.1358543
-0.08 5.2577546 402.5817830 -422.0609706 -19.4791875
0.08 5.2446592 397.0583075 -416.5435341 -19.4852265
0.25 5.1593956 390.7319635 -407.8849156 -17.1529521
0.42 4.9990684 383.6158379 -396.5963501 -12.9805123
0.58 4.7329197 375.7349420 -384.5591604 -8.8242184
0.75 4.3523565 367.1301836 -373.3405231 -6.2103395
0.92 3.8904982 357.8594568 -362.3872961 -4.5278393
1.08 3.4108905 347.9926920 -351.3383536 -3.3456616
1.25 2.9245698 337.6031389 -340.1979771 -2.5948382
1.42 2.3274292 326.7669411 -328.6591377 -1.8921966
1.58 1.6762713 315.5748366 -316.7963445 -1.2215079
1.75 1.1408472 304.1242111 -304.8244249 -0.7002137
1.92 0.7523965 292.4968574 -292.8763552 -0.3794977
2.08 0.4908965 280.7525555 -280.9179691 -0.1654136
2.25 0.3206746 268.9318590 -268.9663820 -0.0345229
2.42 0.2084685 257.0612878 -257.0116591 0.0496287
2.58 0.1357200 245.1582630 -245.0568091 0.1014538
2.75 0.0881171 233.2341251 -233.1048642 0.1292609
2.92 0.0584204 221.2962489 -221.1477953 0.1484536
3.08 0.0383859 209.3493044 -209.1974417 0.1518628
3.25 0.0257872 197.3963768 -197.2394427 0.1569341
3.42 0.0168256 185.4394567 -185.2893527 0.1501040
3.58 0.0113928 173.4799087 -173.3317206 0.1481882
3.75 0.0075344 161.5185979 -161.3807044 0.1378935
3.92 0.0051137 149.5561124 -149.4244565 0.1316560
4.08 0.0034568 137.5928341 -137.4717291 0.1211050
4.25 0.0022057 125.6290216 -125.5173778 0.1116438
4.42 0.0016269 113.6648606 -113.5627233 0.1021373
4.58 0.0009169 101.7004548 -101.6101846 0.0902702
4.75 0.0008069 89.7358975 -89.6539693 0.0819282
4.92 0.0003237 77.7712248 -77.7026299 0.0685949
5.08 0.0003785 65.8064922 -65.7456603 0.0608319
5.25 0.0000897 53.8417091 -53.7945840 0.0471251
5.42 0.0001544 41.8769053 -41.8378471 0.0390582
5.58 0.0000275 29.9120819 -29.8860569 0.0260250
5.75 0.0000121 17.9472521 -17.9304326 0.0168195
5.92 0.0000466 5.9824197 -5.9772170 0.0052027

636
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05_4/Al001+H_FCP_vp05.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:49:39">This run was terminated on: 14:49:39 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_vp05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>4</n_scf_steps>
<scf_error>1.214295670367156e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">4.018237435900185e0 4.018237435900185e0 2.495285712308840e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
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-3.789174756661676e-1 -3.442271481119366e-1 -3.276951329757052e-1 -3.077660643747308e-1 -2.043802879567768e-1
-1.290404758201312e-1 -1.106905067166719e-1 -9.397408763193837e-2 -7.516994464474815e-2 -7.028233538335721e-2
-6.820310417152029e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000003515e0
9.569136154032876e-4 3.095950218412469e-9 5.551115123125783e-17 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-3.909006382969485e-1 -3.560820758784999e-1 -3.060925086608810e-1 -2.752346531075513e-1 -2.083802274130178e-1
-1.437663396169580e-1 -1.328367607232940e-1 -1.156603504214595e-1 -9.526758765328356e-2 -8.193838108335655e-2
-6.238556318155057e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000054e0
2.103053853085090e-1 5.720383090622782e-3 1.834528240984845e-7 3.885780586188048e-16 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-3.984472186956407e-1 -3.642270009345156e-1 -2.777033755860124e-1 -2.381564610055751e-1 -2.091490128957436e-1
-1.840511144433821e-1 -1.648453478733296e-1 -1.464198391878149e-1 -9.738797916010288e-2 -6.956517304725191e-2
-3.343394033706655e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000024e0
1.000038720899012e0 1.061198619576661e0 3.615488345570461e-1 4.996003610813204e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 5" order="F">
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -8.759598247174555e-4
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>4.446652440000000e2</cpu>
<wall>4.646998810768127e2</wall>
</total>
<partial label="electrons" calls="122">
<cpu>3.958679760000007e2</cpu>
<wall>4.089791781902314e2</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME="14:49:39"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05_5/Al001+H_FCP_vp05.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000251 420.7398357 -421.2637624 -0.5239268
-5.75 0.0000592 420.7398318 -421.2629454 -0.5231135
-5.58 0.0000134 420.7398206 -421.2645387 -0.5247181
-5.42 0.0001928 420.7398030 -421.2622998 -0.5224968
-5.25 0.0000937 420.7397615 -421.2649988 -0.5252373
-5.08 0.0003820 420.7396981 -421.2620551 -0.5223570
-4.92 0.0003409 420.7395832 -421.2649772 -0.5253940
-4.75 0.0007516 420.7394075 -421.2623046 -0.5228971
-4.58 0.0008994 420.7391225 -421.2644683 -0.5253458
-4.42 0.0014396 420.7386926 -421.2629933 -0.5243006
-4.25 0.0020103 420.7380431 -421.2636052 -0.5255621
-4.08 0.0029747 420.7370799 -421.2639253 -0.5268454
-3.92 0.0043759 420.7356550 -421.2626360 -0.5269810
-3.75 0.0061790 420.7335556 -421.2648197 -0.5312641
-3.58 0.0091371 420.7304927 -421.2618574 -0.5313647
-3.42 0.0131827 420.7260180 -421.2653852 -0.5393672
-3.25 0.0195512 420.7194905 -421.2615338 -0.5420432
-3.08 0.0281912 420.7099412 -421.2654003 -0.5554591
-2.92 0.0412967 420.6960121 -421.2618247 -0.5658126
-2.75 0.0605658 420.6756783 -421.2647734 -0.5890952
-2.58 0.0898103 420.6459336 -421.2627420 -0.6168084
-2.42 0.1328776 420.6022509 -421.2635670 -0.6613161
-2.25 0.1966259 420.5379424 -421.2641520 -0.7262096
-2.08 0.2920241 420.4430974 -421.2619701 -0.8188727
-1.92 0.4338218 420.3029086 -421.2658328 -0.9629242
-1.75 0.6404660 420.0954043 -421.2602107 -1.1648064
-1.58 0.9320313 419.7886666 -421.2676203 -1.4789537
-1.42 1.3349731 419.3376631 -421.2583836 -1.9207205
-1.25 1.8722892 418.6803389 -421.2700036 -2.5896648
-1.08 2.5446264 417.7343091 -421.2565090 -3.5221999
-0.92 3.2976838 416.3972316 -421.2796962 -4.8824647
-0.75 4.0260250 414.5550707 -421.1992933 -6.6442225
-0.58 4.6183382 412.0976708 -421.3835641 -9.2858933
-0.42 5.0169025 408.9349974 -422.3863100 -13.4513126
-0.25 5.2256230 405.0058870 -422.6401765 -17.6342896
-0.08 5.2745720 400.2779590 -420.2646294 -19.9866704
0.08 5.2002455 394.7432381 -414.7471775 -20.0039394
0.25 5.0370565 388.4126743 -406.0886335 -17.6759592
0.42 4.8039717 381.3110018 -394.7999190 -13.4889172
0.58 4.4778159 373.4742789 -382.7629685 -9.2886896
0.75 4.0357767 364.9528141 -371.5440242 -6.5912101
0.92 3.5091274 355.8139776 -360.5899865 -4.7760089
1.08 2.9979718 346.1371263 -349.5323696 -3.3952433
1.25 2.5836477 335.9995328 -338.5126707 -2.5131380
1.42 2.2832142 325.4644749 -327.4742077 -2.0097328
1.58 2.0187806 314.5789316 -316.3169725 -1.7380409
1.75 1.6277752 303.3858016 -304.7625790 -1.3767773
1.92 1.1564693 291.9443243 -292.8863722 -0.9420480
2.08 0.7698927 280.3243868 -280.9178925 -0.5935058
2.25 0.4961382 268.5850137 -268.9666812 -0.3816675
2.42 0.3181520 256.7683630 -257.0114455 -0.2430825
2.58 0.2044721 244.9021409 -245.0569621 -0.1548212
2.75 0.1298628 233.0040926 -233.1047554 -0.1006628
2.92 0.0824048 221.0857939 -221.1478689 -0.0620750
3.08 0.0522276 209.1546512 -209.1973977 -0.0427465
3.25 0.0340944 197.2153458 -197.2394614 -0.0241156
3.42 0.0215605 185.2707520 -185.2893548 -0.0186028
3.58 0.0140436 173.3227840 -173.3317018 -0.0089178
3.75 0.0087149 161.3726416 -161.3807353 -0.0080937
3.92 0.0059110 149.4211266 -149.4244178 -0.0032911
4.08 0.0037074 137.4687021 -137.4717712 -0.0030691
4.25 0.0024348 125.5156953 -125.5173361 -0.0016409
4.42 0.0015515 113.5623113 -113.5627610 -0.0004497
4.58 0.0009452 101.6086863 -101.6101537 -0.0014673
4.75 0.0007444 89.6549099 -89.6539915 0.0009183
4.92 0.0002996 77.7010249 -77.7026175 -0.0015925
5.08 0.0003615 65.7470845 -65.7456626 0.0014219
5.25 0.0000255 53.7930972 -53.7945912 -0.0014940
5.42 0.0001986 41.8390960 -41.8378317 0.0012643
5.58 -0.0000452 29.8850730 -29.8860785 -0.0010055
5.75 0.0000882 17.9310493 -17.9304071 0.0006423
5.92 -0.0000224 5.9770173 -5.9772439 -0.0002266

636
NEB/examples/ESM_example/reference/Al001+H_FCP_vp05_5/Al001+H_FCP_vp05.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME="14:42:32">This run was terminated on: 14:42:32 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_FCP_vp05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>9</n_scf_steps>
<scf_error>3.082971059270139e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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<timing_info>
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</qes:espresso>

41
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00.axsf Normal file
View File

@ -0,0 +1,41 @@
ANIMSTEPS 5
CRYSTAL
PRIMVEC
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PRIMCOORD 2
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PRIMCOORD 4
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Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.1182680583 2.1182680583 1.3126802824 -0.0000000000 -0.0000000000 0.0000712048
PRIMCOORD 5
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
H 2.8634511422 2.8634511422 1.6460341155 0.0000000000 -0.0000000000 -0.0007857105

6
NEB/examples/ESM_example/reference/Al001+H_fcp2.crd → NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00.crd
View File

@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr)
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 1.4080978849 1.4080978849 2.4851462192
H 1.4067822985 1.4067822985 2.4812407665
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 2.7056304175 2.7056304175 1.4889247699
H 2.7063308495 2.7063308495 1.4769180367
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 4.0033182180 4.0033182180 2.4853898007
H 4.0029464887 4.0029464887 2.4806062230
LAST_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000

5
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00.dat Normal file
View File

@ -0,0 +1,5 @@
0.0000000000 0.0000000000 0.0200756494
0.2495946235 -0.0682126763 0.0139214463
0.5001107313 0.0247756777 0.0071688480
0.7501551319 -0.0682730513 0.0032797005
1.0000000000 0.0000142318 0.0213802706

60
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00.in Normal file
View File

@ -0,0 +1,60 @@
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_GCSCF_v00'
outdir = '/Users/otani/Program/q-e/git-worktrees/esm_new/tempdir/',
pseudo_dir = '/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
assume_isolated='esm',
esm_bc = 'bc3',
lgcscf = .TRUE.
gcscf_mu = -4.5036
/
&ELECTRONS
mixing_beta = 0.1,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END

251
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00.int Normal file
View File

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1047
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00.out Normal file
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File diff suppressed because it is too large Load Diff

41
NEB/examples/ESM_example/reference/Al001+H_fcp2.path → NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00.path
View File

@ -1,42 +1,49 @@
RESTART INFORMATION
22
35
50
0
NUMBER OF IMAGES
5
APPLY CONSTANT BIAS
T
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-25.3319561397
-25.3317592495
1.299958629082E+01 -1.651812941007E-01 1.000000000000E+00
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000124985487 0 0 1
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 -0.000000000000 -0.000000000000 0.000390409223 0 0 1
Image: 2
-25.3342714238
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1.298914035543E+01 -1.654150439706E-01 1.000000000000E+00
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
1.408097884909 1.408097884909 2.485146219228 -0.000000000000 -0.000000000000 0.000046365508
1.406782298467 1.406782298467 2.481240766506 -0.000000000000 -0.000000000000 -0.000083239250
Image: 3
-25.3307257348
-25.3308487602
1.298252878893E+01 -1.652675404225E-01 1.000000000000E+00
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
2.705630417496 2.705630417496 1.488924769934 -0.000000000000 -0.000000000000 0.000122426828
2.706330849540 2.706330849540 1.476918036728 -0.000000000000 -0.000000000000 -0.000054630183
Image: 4
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1.299006534648E+01 -1.657359103341E-01 1.000000000000E+00
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5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.003318217983 4.003318217983 2.485389800742 0.000000000000 0.000000000000 -0.000001971189
4.002946488720 4.002946488720 2.480606223017 0.000000000000 0.000000000000 -0.000037679983
Image: 5
-25.3319562145
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
-25.3317587265
1.299980473724E+01 -1.652256341153E-01 1.000000000000E+00
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 0.000000000000 0.000118384137
0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 0.000000000000 0.000415780065

35
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00.xyz Normal file
View File

@ -0,0 +1,35 @@
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.0000000000 0.0000000000 1.6460341155
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.7444371331 0.7444371331 1.3130160684
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 1.4321286107 1.4321286107 0.7815513674
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.1182680583 2.1182680583 1.3126802824
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.8634511422 2.8634511422 1.6460341155

73
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00_1/Al001+H_GCSCF_v00.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000249 420.7118299 -421.2637624 -0.5519325
-5.75 0.0000585 420.7118261 -421.2629454 -0.5511193
-5.58 0.0000118 420.7118151 -421.2645387 -0.5527237
-5.42 0.0001901 420.7117978 -421.2622998 -0.5505020
-5.25 0.0000897 420.7117572 -421.2649988 -0.5532417
-5.08 0.0003764 420.7116952 -421.2620551 -0.5503599
-4.92 0.0003328 420.7115827 -421.2649772 -0.5533945
-4.75 0.0007404 420.7114105 -421.2623046 -0.5508941
-4.58 0.0008845 420.7111308 -421.2644683 -0.5533375
-4.42 0.0014200 420.7107086 -421.2629933 -0.5522847
-4.25 0.0019842 420.7100697 -421.2636052 -0.5535355
-4.08 0.0029401 420.7091211 -421.2639253 -0.5548042
-3.92 0.0043306 420.7077162 -421.2626360 -0.5549198
-3.75 0.0061207 420.7056437 -421.2648197 -0.5591760
-3.58 0.0090638 420.7026167 -421.2618574 -0.5592407
-3.42 0.0130929 420.6981892 -421.2653852 -0.5671960
-3.25 0.0194459 420.6917227 -421.2615338 -0.5698111
-3.08 0.0280715 420.6822503 -421.2654003 -0.5831499
-2.92 0.0411626 420.6684167 -421.2618247 -0.5934080
-2.75 0.0604141 420.6481988 -421.2647734 -0.6165746
-2.58 0.0896375 420.6185934 -421.2627420 -0.6441485
-2.42 0.1326812 420.5750765 -421.2635670 -0.6884904
-2.25 0.1964053 420.5109639 -421.2641520 -0.7531880
-2.08 0.2917814 420.4163486 -421.2619701 -0.8456215
-1.92 0.4335620 420.2764266 -421.2658328 -0.9894062
-1.75 0.6401983 420.0692289 -421.2602107 -1.1909818
-1.58 0.9317656 419.7628386 -421.2676203 -1.5047818
-1.42 1.3347175 419.3122231 -421.2583836 -1.9461605
-1.25 1.8720459 418.6553260 -421.2700036 -2.6146776
-1.08 2.5443929 417.7097607 -421.2565090 -3.5467483
-0.92 3.2974515 416.3731836 -421.2796962 -4.9065127
-0.75 4.0257822 414.5315588 -421.1992933 -6.6677344
-0.58 4.6180726 412.0747325 -421.3835641 -9.3088317
-0.42 5.0166022 408.9126734 -422.3863100 -13.4736366
-0.25 5.2252749 404.9842235 -422.6401765 -17.6559530
-0.08 5.2741638 400.2570096 -420.2646294 -20.0076198
0.08 5.1997744 394.7230654 -414.7471775 -20.0241121
0.25 5.0365409 388.3933502 -406.0886335 -17.6952833
0.42 4.8034661 381.2926047 -394.7999190 -13.5073143
0.58 4.4774054 373.4568852 -382.7629685 -9.3060834
0.75 4.0355504 364.9364854 -371.5440242 -6.6075388
0.92 3.5091402 355.7987480 -360.5899865 -4.7912385
1.08 2.9982381 346.1229936 -349.5323696 -3.4093760
1.25 2.5841494 335.9864564 -338.5126707 -2.5262143
1.42 2.2839167 325.4523785 -327.4742077 -2.0218292
1.58 2.0196037 314.5677084 -316.3169725 -1.7492641
1.75 1.6285395 303.3753279 -304.7625790 -1.3872511
1.92 1.1570413 291.9344846 -292.8863722 -0.9518876
2.08 0.7702754 280.3150934 -280.9178925 -0.6027991
2.25 0.4963793 268.5762075 -268.9666812 -0.3904738
2.42 0.3183025 256.7600062 -257.0114455 -0.2514393
2.58 0.2045670 244.8942100 -245.0569621 -0.1627521
2.75 0.1299213 232.9965729 -233.1047554 -0.1081825
2.92 0.0824401 221.0786762 -221.1478689 -0.0691927
3.08 0.0522488 209.1479300 -209.1973977 -0.0494677
3.25 0.0341086 197.2090178 -197.2394614 -0.0304436
3.42 0.0215713 185.2648149 -185.2893548 -0.0245399
3.58 0.0140534 173.3172362 -173.3317018 -0.0144656
3.75 0.0087239 161.3674816 -161.3807353 -0.0132537
3.92 0.0059194 149.4163530 -149.4244178 -0.0080648
4.08 0.0037143 137.4643135 -137.4717712 -0.0074577
4.25 0.0024403 125.5116908 -125.5173361 -0.0056454
4.42 0.0015556 113.5586900 -113.5627610 -0.0040710
4.58 0.0009485 101.6054476 -101.6101537 -0.0047061
4.75 0.0007471 89.6520532 -89.6539915 -0.0019383
4.92 0.0003016 77.6985499 -77.7026175 -0.0040676
5.08 0.0003633 65.7449908 -65.7456626 -0.0006718
5.25 0.0000267 53.7913845 -53.7945912 -0.0032067
5.42 0.0001998 41.8377642 -41.8378317 -0.0000675
5.58 -0.0000443 29.8841218 -29.8860785 -0.0019567
5.75 0.0000888 17.9304787 -17.9304071 0.0000716
5.92 -0.0000222 5.9768271 -5.9772439 -0.0004168

629
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="28May2020" TIME="18:10:16">This run was terminated on: 18:10:16 28 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_GCSCF_v00</prefix>
<pseudo_dir>/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/git-worktrees/esm_new/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>1.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>21</n_scf_steps>
<scf_error>1.136966049539309e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">0.000000000000000e0 0.000000000000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 4.772416668979721e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
<etot>-2.533175924953822e1</etot>
<eband>-3.719729182181498e0</eband>
<ehart>9.145358225629764e1</ehart>
<vtxc>-4.291940858065155e0</vtxc>
<etxc>-1.998117842189272e1</etxc>
<ewald>8.554154971688938e1</ewald>
<demet>-5.051864519168733e-4</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>11</nbnd>
<nelec>1.299958629081543e1</nelec>
<num_of_atomic_wfc>17</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.651812941006643e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>18</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.000000000000e-2">mv</smearing>
<ks_energies>
<k_point weight="1.111111111111e-1">8.333333333333332e-2 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>3999</npw>
<eigenvalues size="11">
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</eigenvalues>
<occupations size="11">
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0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
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<npw>4011</npw>
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</eigenvalues>
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0.000000000000000e0
</occupations>
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<ks_energies>
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<npw>4016</npw>
<eigenvalues size="11">
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</eigenvalues>
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0.000000000000000e0
</occupations>
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<ks_energies>
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<npw>4016</npw>
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</eigenvalues>
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0.000000000000000e0
</occupations>
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0.000000000000000e0
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1.786599546835349e-1 4.708918483621705e-3 1.584777253871295e-8 5.184741524999481e-14 0.000000000000000e0
0.000000000000000e0
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0.000000000000000e0
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<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.068292173442825e-1 -3.795348563860588e-1 -2.925734698914638e-1 -2.566548563285978e-1 -2.214421594185780e-1
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000010631e0
1.000005763834268e0 1.064940680233421e0 5.232847593579207e-1 7.827072323607354e-15 0.000000000000000e0
0.000000000000000e0
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<k_point weight="1.111111111111e-1">4.166666666666666e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-3.982788109164825e-1 -3.710498912059234e-1 -3.209367925190496e-1 -2.932603150335053e-1 -2.307559654000102e-1
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<k_point weight="1.111111111111e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
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</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>2.657824000000000e1</cpu>
<wall>2.705960392951965e1</wall>
</total>
<partial label="electrons" calls="1">
<cpu>2.613534900000000e1</cpu>
<wall>2.659077596664429e1</wall>
</partial>
</timing_info>
<closed DATE="28 May 2020" TIME="18:10:16"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00_2/Al001+H_GCSCF_v00.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 -0.0000429 422.6289776 -423.1011259 -0.4721484
-5.75 0.0000966 422.6289805 -423.1002675 -0.4712870
-5.58 -0.0000376 422.6289743 -423.1018955 -0.4729211
-5.42 0.0001957 422.6289666 -423.0996316 -0.4706650
-5.25 0.0000690 422.6289363 -423.1023439 -0.4734076
-5.08 0.0003451 422.6288875 -423.0993996 -0.4705120
-4.92 0.0003399 422.6287919 -423.1023098 -0.4735178
-4.75 0.0006736 422.6286379 -423.0996602 -0.4710223
-4.58 0.0009096 422.6283833 -423.1017919 -0.4734086
-4.42 0.0013413 422.6279862 -423.1003548 -0.4723686
-4.25 0.0020254 422.6273801 -423.1009264 -0.4735462
-4.08 0.0028753 422.6264626 -423.1012856 -0.4748231
-3.92 0.0043813 422.6250942 -423.0999621 -0.4748679
-3.75 0.0061493 422.6230536 -423.1021717 -0.4791182
-3.58 0.0092203 422.6200512 -423.0991943 -0.4791431
-3.42 0.0133302 422.6156254 -423.1027247 -0.4870994
-3.25 0.0198115 422.6091237 -423.0988838 -0.4897601
-3.08 0.0287587 422.5995570 -423.1027272 -0.5031702
-2.92 0.0421816 422.5855247 -423.0991857 -0.5136610
-2.75 0.0620814 422.5649465 -423.1020921 -0.5371456
-2.58 0.0919042 422.5347277 -423.1001077 -0.5653799
-2.42 0.1361589 422.4902403 -423.1008851 -0.6106448
-2.25 0.2012954 422.4246233 -423.1015137 -0.6768904
-2.08 0.2986529 422.3277451 -423.0992967 -0.7715515
-1.92 0.4423532 422.1845095 -423.1031820 -0.9186725
-1.75 0.6511399 421.9726469 -423.0975531 -1.1249063
-1.58 0.9446631 421.6599171 -423.1049514 -1.4450343
-1.42 1.3485118 421.2009989 -423.0957452 -1.8947462
-1.25 1.8842820 420.5337156 -423.1073160 -2.5736004
-1.08 2.5509362 419.5759436 -423.0938873 -3.5179437
-0.92 3.2937703 418.2262129 -423.1169954 -4.8907825
-0.75 4.0067066 416.3720692 -423.0366797 -6.6646105
-0.58 4.5817539 413.9056711 -423.2208615 -9.3151905
-0.42 4.9676017 410.7395543 -424.2236907 -13.4841364
-0.25 5.1805612 406.8143370 -424.4774880 -17.6631511
-0.08 5.2613496 402.0968528 -422.1019868 -20.0051340
0.08 5.2496344 396.5741946 -416.5845224 -20.0103279
0.25 5.1649126 390.2479166 -407.9259464 -17.6780298
0.42 5.0041207 383.1310241 -396.6373203 -13.5062962
0.58 4.7367799 375.2485979 -384.6002168 -9.3516189
0.75 4.3551760 366.6417126 -373.3814437 -6.7397311
0.92 3.8913609 357.3684414 -362.4286971 -5.0602556
1.08 3.4087443 347.4990077 -351.3786704 -3.8796626
1.25 2.9136395 337.1071936 -340.2262471 -3.1190535
1.42 2.3046299 326.2704605 -328.6684353 -2.3979748
1.58 1.6508468 315.0811805 -316.7962228 -1.7150423
1.75 1.1191443 303.6371954 -304.8242187 -1.1870234
1.92 0.7350839 292.0198040 -292.8764030 -0.8565989
2.08 0.4778834 280.2881169 -280.9179360 -0.6298191
2.25 0.3106893 268.4820486 -268.9664098 -0.4843612
2.42 0.2009626 256.6276411 -257.0116353 -0.3839943
2.58 0.1300373 244.7419397 -245.0568288 -0.3148891
2.75 0.0839122 232.8359998 -233.1048488 -0.2688490
2.92 0.0552341 220.9169725 -221.1478063 -0.2308338
3.08 0.0359722 208.9893680 -209.1974349 -0.2080669
3.25 0.0239691 197.0561526 -197.2394455 -0.1832929
3.42 0.0154452 185.1192256 -185.2893532 -0.1701276
3.58 0.0103885 173.1798826 -173.3317174 -0.1518348
3.75 0.0067527 161.2389331 -161.3807095 -0.1417764
3.92 0.0045646 149.2969282 -149.4244502 -0.1275220
4.08 0.0030206 137.3542165 -137.4717357 -0.1175192
4.25 0.0019161 125.4110367 -125.5173714 -0.1063347
4.42 0.0013919 113.4675543 -113.5627288 -0.0951745
4.58 0.0007618 101.5238624 -101.6101804 -0.0863180
4.75 0.0006862 89.5800437 -89.6539719 -0.0739283
4.92 0.0002405 77.6361279 -77.7026289 -0.0665010
5.08 0.0003277 65.6921651 -65.7456596 -0.0534945
5.25 0.0000429 53.7481599 -53.7945862 -0.0464263
5.42 0.0001412 41.8041406 -41.8378437 -0.0337031
5.58 0.0000005 29.8601047 -29.8860611 -0.0259564
5.75 0.0000188 17.9160656 -17.9304281 -0.0143626
5.92 0.0000325 5.9720238 -5.9772213 -0.0051975

636
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00_2/Al001+H_GCSCF_v00.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="28May2020" TIME="18:32:54">This run was terminated on: 18:32:54 28 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_GCSCF_v00</prefix>
<pseudo_dir>/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/git-worktrees/esm_new/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
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<cell>
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<npw>4007</npw>
<eigenvalues size="11">
-4.235501905777531e-1 -3.548849173903373e-1 -3.287474236844662e-1 -2.686626128495412e-1 -2.271562609334045e-1
-1.759853173996348e-1 -1.670822558695498e-1 -1.480454846942086e-1 -1.175925203086858e-1 -1.130053590629027e-1
-5.994428900896710e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000036e0
1.042617590458115e0 5.202804877460983e-1 1.289187113488188e-3 3.680389326632394e-14 1.665334536937735e-16
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">2.500000000000000e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4011</npw>
<eigenvalues size="11">
-4.317126271464733e-1 -3.545985209496965e-1 -3.033491463819232e-1 -2.565778937107297e-1 -2.196281342882597e-1
-2.057341889428020e-1 -1.804155888671280e-1 -1.637046098667617e-1 -1.372402781007473e-1 -9.502989395941309e-2
-5.741066211882067e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000075913e0
1.000005022365734e0 1.081676356642532e0 2.916418246402250e-1 1.916810206614716e-6 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.169691857025985e-1 -3.825850346848705e-1 -2.959391933002112e-1 -2.574265899905279e-1 -2.269649753376188e-1
-2.010582597438120e-1 -1.835743746293771e-1 -1.645505122404656e-1 -1.163989014637743e-1 -8.720197307587412e-2
-5.121074946348928e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000045e0
1.000086979506676e0 1.058239789137929e0 3.434044536857186e-1 9.825473767932635e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.095017839699708e-1 -3.741775283634319e-1 -3.247156458161931e-1 -2.940667577442067e-1 -2.257164510497488e-1
-1.619772968564386e-1 -1.504060264638027e-1 -1.323983513022422e-1 -1.165998349111245e-1 -9.966353711096165e-2
-7.993835773038059e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000172e0
2.008366536237475e-1 3.941362483967648e-3 4.901846317739711e-8 1.221245327087672e-14 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-3.975578017149222e-1 -3.617327953797887e-1 -3.470968356110480e-1 -3.261254580738645e-1 -2.219433296450336e-1
-1.466155576574903e-1 -1.294427735887716e-1 -1.117225083031310e-1 -9.273534804144589e-2 -8.917258403441746e-2
-8.645068693083882e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000008173e0
6.213578910157502e-4 4.160343514136855e-9 5.551115123125783e-17 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="11">
-3.974219967869164e-1 -3.626936692805487e-1 -3.460863617471068e-1 -3.261994448856286e-1 -2.221344300049768e-1
-1.470095733785947e-1 -1.286230187906277e-1 -1.119768782496233e-1 -9.357635491987088e-2 -8.873488793140529e-2
-8.663762933664875e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000006767e0
7.628134915836360e-4 2.035446644566008e-9 5.551115123125783e-17 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.093918322141332e-1 -3.745375826412307e-1 -3.244766537985797e-1 -2.936531921372356e-1 -2.262717677919386e-1
-1.617989177217820e-1 -1.511651204880866e-1 -1.339946978480760e-1 -1.133397757291516e-1 -1.002383200865169e-1
-8.037003297231379e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000095e0
1.926574912459398e-1 5.517115202122280e-3 1.728277627677244e-7 2.775557561562891e-16 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.169347985111167e-1 -3.826786000677015e-1 -2.959593545062245e-1 -2.565544584497609e-1 -2.274984875110155e-1
-2.023263569021741e-1 -1.830759204614315e-1 -1.643600986371097e-1 -1.157287582966592e-1 -8.746117255197774e-2
-5.142688616831358e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000025e0
1.000041959782674e0 1.062864097699119e0 3.313661444847968e-1 4.607425552194400e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 5" order="F">
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 3.420807194241285e-4
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>1.347091888000000e3</cpu>
<wall>1.384748523950577e3</wall>
</total>
<partial label="electrons" calls="105">
<cpu>1.296743941000003e3</cpu>
<wall>1.327219714164734e3</wall>
</partial>
</timing_info>
<closed DATE="28 May 2020" TIME="18:32:54"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00_3/Al001+H_GCSCF_v00.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000765 425.7733111 -426.0333068 -0.2599957
-5.75 -0.0000641 425.7733037 -426.0325407 -0.2592370
-5.58 0.0001344 425.7732995 -426.0340534 -0.2607540
-5.42 0.0000100 425.7732813 -426.0319160 -0.2586348
-5.25 0.0002339 425.7732546 -426.0345030 -0.2612484
-5.08 0.0001971 425.7731977 -426.0316707 -0.2584731
-4.92 0.0004489 425.7731051 -426.0344930 -0.2613879
-4.75 0.0006329 425.7729456 -426.0318987 -0.2589531
-4.58 0.0009434 425.7726873 -426.0340133 -0.2613260
-4.42 0.0014444 425.7722815 -426.0325533 -0.2602717
-4.25 0.0020278 425.7716545 -426.0331861 -0.2615316
-4.08 0.0032007 425.7707073 -426.0334510 -0.2627437
-3.92 0.0045009 425.7692704 -426.0322463 -0.2629759
-3.75 0.0067801 425.7671287 -426.0343238 -0.2671951
-3.58 0.0097210 425.7639422 -426.0314790 -0.2675369
-3.42 0.0145709 425.7592390 -426.0348894 -0.2756504
-3.25 0.0212555 425.7522815 -426.0311433 -0.2788618
-3.08 0.0311036 425.7420251 -426.0349280 -0.2929029
-2.92 0.0453592 425.7269469 -426.0314012 -0.3044543
-2.75 0.0666674 425.7048277 -426.0343412 -0.3295136
-2.58 0.0984685 425.6723567 -426.0322748 -0.3599181
-2.42 0.1447557 425.6246133 -426.0331780 -0.4085647
-2.25 0.2130375 425.5544041 -426.0336463 -0.4792422
-2.08 0.3134188 425.4511415 -426.0316106 -0.5804691
-1.92 0.4614695 425.2992339 -426.0353106 -0.7360766
-1.75 0.6730985 425.0757964 -426.0298517 -0.9540553
-1.58 0.9689481 424.7481260 -426.0371158 -1.2889898
-1.42 1.3719663 424.2705919 -426.0279878 -1.7573959
-1.25 1.9044127 423.5811245 -426.0395547 -2.4584302
-1.08 2.5625208 422.5981529 -426.0260406 -3.4278878
-0.92 3.2910218 421.2215231 -426.0493334 -4.8278102
-0.75 3.9862139 419.3409463 -425.9687301 -6.6277839
-0.58 4.5477400 416.8512134 -426.1532989 -9.3020855
-0.42 4.9421374 413.6666845 -427.1556529 -13.4889684
-0.25 5.2005511 409.7264940 -427.4099951 -17.6835011
-0.08 5.3765723 404.9903099 -425.0339016 -20.0435917
0.08 5.4995978 399.4308022 -419.5170679 -20.0862656
0.25 5.5783460 393.0289690 -410.8577155 -17.8287465
0.42 5.5741729 385.7732608 -399.5730676 -13.7998068
0.58 5.4150079 377.6652124 -387.5354777 -9.8702652
0.75 4.9735762 368.7308692 -376.1280692 -7.3972000
0.92 4.1620953 359.0392732 -364.5835869 -5.5443137
1.08 3.1832068 348.7119766 -352.6456169 -3.9336403
1.25 2.3008071 337.8954471 -340.6955623 -2.8001152
1.42 1.6051002 326.7238847 -328.7312185 -2.0073338
1.58 1.1003974 315.3038487 -316.7855275 -1.4816788
1.75 0.7437518 303.7132913 -304.8247067 -1.1114153
1.92 0.4963475 292.0073574 -292.8758698 -0.8685124
2.08 0.3292114 280.2243342 -280.9182503 -0.6939161
2.25 0.2189974 268.3901327 -268.9662543 -0.5761216
2.42 0.1468741 256.5218834 -257.0116766 -0.4897932
2.58 0.0981482 244.6308334 -245.0568691 -0.4260357
2.75 0.0659688 232.7245277 -233.1047532 -0.3802255
2.92 0.0441685 220.8079846 -221.1479350 -0.3399504
3.08 0.0303449 208.8845663 -209.1972921 -0.3127258
3.25 0.0204932 196.9564519 -197.2395865 -0.2831346
3.42 0.0140346 185.0251503 -185.2892269 -0.2640766
3.58 0.0093528 173.0916780 -173.3318196 -0.2401415
3.75 0.0064198 161.1567483 -161.3806376 -0.2238893
3.92 0.0044207 149.2208234 -149.4244891 -0.2036656
4.08 0.0029332 137.2842152 -137.4717297 -0.1875145
4.25 0.0020700 125.3471481 -125.5173477 -0.1701996
4.42 0.0012455 113.4097653 -113.5627772 -0.1530118
4.58 0.0010139 101.4721815 -101.6101144 -0.1379329
4.75 0.0005113 89.5344487 -89.6540480 -0.1195993
4.92 0.0004804 77.5966286 -77.7025509 -0.1059224
5.08 0.0001661 65.6587412 -65.7457320 -0.0869908
5.25 0.0002005 53.7208216 -53.7945261 -0.0737045
5.42 0.0000615 41.7828751 -41.8378865 -0.0550114
5.58 0.0000418 29.8449169 -29.8860388 -0.0411220
5.75 0.0000433 17.9069520 -17.9304285 -0.0234766
5.92 -0.0000446 5.9689823 -5.9772421 -0.0082597

636
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00_3/Al001+H_GCSCF_v00.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="28May2020" TIME="18:33: 3">This run was terminated on: 18:33: 3 28 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_GCSCF_v00</prefix>
<pseudo_dir>/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/git-worktrees/esm_new/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>1.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>9</n_scf_steps>
<scf_error>3.249469778466696e-8</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">2.706330849540193e0 2.706330849540193e0 1.476918036727903e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
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1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.006122571980773e0
1.462628003487399e-4 3.273368576195423e-9 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="11">
-4.286047011415216e-1 -3.761864218488352e-1 -3.265023295788435e-1 -2.934625891887317e-1 -2.078517205841481e-1
-1.636665425838050e-1 -1.504945270220448e-1 -1.356971785722576e-1 -1.147272018483739e-1 -9.979649176672195e-2
-7.643584151975968e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000001074178515e0
2.980828090462800e-1 4.381057490424944e-3 6.988047987488422e-7 1.776356839400250e-15 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111e-1">4.166666666666666e-1 -8.333333333333325e-2 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="11">
-4.348041395052006e-1 -3.845411100967815e-1 -2.902292480828272e-1 -2.562230471423674e-1 -2.359722352285039e-1
-1.973542126543012e-1 -1.836731569360508e-1 -1.595336187104867e-1 -1.202038526561100e-1 -6.809649395720509e-2
-5.190052891388740e-2
</eigenvalues>
<occupations size="11">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
1.000562369422572e0 1.055925377939316e0 1.124900413808037e-1 7.095990461891688e-13 0.000000000000000e0
0.000000000000000e0
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 5" order="F">
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 8.323925015216414e-5
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>1.356540494000000e3</cpu>
<wall>1.394435189962387e3</wall>
</total>
<partial label="electrons" calls="106">
<cpu>1.305791368000003e3</cpu>
<wall>1.336453636169434e3</wall>
</partial>
</timing_info>
<closed DATE="28 May 2020" TIME="18:33: 3"></closed>
</qes:espresso>

73
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 -0.0000422 422.6730300 -423.1029784 -0.4299484
-5.75 0.0000965 422.6730329 -423.1021202 -0.4290873
-5.58 -0.0000369 422.6730266 -423.1037480 -0.4307214
-5.42 0.0001963 422.6730187 -423.1014842 -0.4284655
-5.25 0.0000698 422.6729882 -423.1041965 -0.4312083
-5.08 0.0003465 422.6729390 -423.1012521 -0.4283131
-4.92 0.0003412 422.6728428 -423.1041625 -0.4313198
-4.75 0.0006765 422.6726879 -423.1015127 -0.4288248
-4.58 0.0009123 422.6724320 -423.1036447 -0.4312127
-4.42 0.0013463 422.6720332 -423.1022073 -0.4301740
-4.25 0.0020310 422.6714247 -423.1027791 -0.4313545
-4.08 0.0028842 422.6705037 -423.1031381 -0.4326344
-3.92 0.0043928 422.6691307 -423.1018148 -0.4326841
-3.75 0.0061659 422.6670835 -423.1040243 -0.4369408
-3.58 0.0092434 422.6640721 -423.1010468 -0.4369748
-3.42 0.0133628 422.6596336 -423.1045774 -0.4449438
-3.25 0.0198579 422.6531142 -423.1007363 -0.4476221
-3.08 0.0288216 422.6435227 -423.1045800 -0.4610573
-2.92 0.0422678 422.6294558 -423.1010381 -0.4715823
-2.75 0.0621944 422.6088298 -423.1039449 -0.4951151
-2.58 0.0920530 422.5785458 -423.1019601 -0.5234143
-2.42 0.1363482 422.5339702 -423.1027379 -0.5687677
-2.25 0.2015355 422.4682360 -423.1033662 -0.6351302
-2.08 0.2989512 422.3712037 -423.1011493 -0.7299457
-1.92 0.4427210 422.2277680 -423.1050347 -0.8772667
-1.75 0.6515853 422.0156489 -423.0994056 -1.0837567
-1.58 0.9451897 421.7025944 -423.1068043 -1.4042099
-1.42 1.3491174 421.2432707 -423.0975975 -1.8543268
-1.25 1.8849473 420.5754894 -423.1091689 -2.5336796
-1.08 2.5516266 419.6171178 -423.0957396 -3.4786218
-0.92 3.2944226 418.2666826 -423.1188484 -4.8521658
-0.75 4.0072570 416.4117352 -423.0385321 -6.6267969
-0.58 4.5821480 413.9444497 -423.2227143 -9.2782647
-0.42 4.9678323 410.7773853 -424.2255433 -13.4481581
-0.25 5.1806631 406.8511845 -424.4793405 -17.6281560
-0.08 5.2614005 402.1327003 -422.1038399 -19.9711396
0.08 5.2497119 396.6090331 -416.5863743 -19.9773412
0.25 5.1650590 390.2817338 -407.9278002 -17.6460664
0.42 5.0043479 383.1637974 -396.6391714 -13.4753739
0.58 4.7370913 375.2802925 -384.6020718 -9.3217793
0.75 4.3555906 366.6722804 -373.3832923 -6.7110119
0.92 3.8918272 357.3978197 -362.4305685 -5.0327489
1.08 3.4091845 347.5271257 -351.3804863 -3.8533605
1.25 2.9137458 337.1339880 -340.2275051 -3.0935170
1.42 2.3042249 326.2959178 -328.6688384 -2.3729206
1.58 1.6502963 315.1053574 -316.7962143 -1.6908569
1.75 1.1186765 303.6601733 -304.8242104 -1.1640370
1.92 0.7347079 292.0416548 -292.8764049 -0.8347501
2.08 0.4776000 280.3088980 -280.9179347 -0.6090366
2.25 0.3104591 268.5018041 -268.9664110 -0.4646069
2.42 0.2007797 256.6464063 -257.0116343 -0.3652280
2.58 0.1298876 244.7597429 -245.0568297 -0.2970868
2.75 0.0837932 232.8528638 -233.1048481 -0.2519842
2.92 0.0551349 220.9329159 -221.1478068 -0.2148910
3.08 0.0358899 209.0044059 -209.1974346 -0.1930287
3.25 0.0239014 197.0702977 -197.2394457 -0.1691480
3.42 0.0153903 185.1324882 -185.2893532 -0.1568650
3.58 0.0103470 173.1922711 -173.3317173 -0.1394461
3.75 0.0067202 161.2504541 -161.3807097 -0.1302557
3.92 0.0045421 149.3075864 -149.4244499 -0.1168635
4.08 0.0030030 137.3640157 -137.4717360 -0.1077204
4.25 0.0019050 125.4199794 -125.5173711 -0.0973918
4.42 0.0013828 113.4756423 -113.5627291 -0.0870868
4.58 0.0007562 101.5310971 -101.6101802 -0.0790831
4.75 0.0006818 89.5864259 -89.6539721 -0.0675462
4.92 0.0002377 77.6416584 -77.7026289 -0.0609705
5.08 0.0003260 65.6968442 -65.7456596 -0.0488154
5.25 0.0000413 53.7519880 -53.7945863 -0.0425983
5.42 0.0001408 41.8071178 -41.8378436 -0.0307257
5.58 -0.0000006 29.8622312 -29.8860612 -0.0238300
5.75 0.0000192 17.9173415 -17.9304279 -0.0130864
5.92 0.0000319 5.9724491 -5.9772215 -0.0047724

636
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00_4/Al001+H_GCSCF_v00.xml Normal file
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@ -0,0 +1,636 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="28May2020" TIME="18:33:13">This run was terminated on: 18:33:13 28 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_GCSCF_v00</prefix>
<pseudo_dir>/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/git-worktrees/esm_new/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>1.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>9</n_scf_steps>
<scf_error>1.524740130348025e-8</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">4.002946488720340e0 4.002946488720340e0 2.480606223017062e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
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<forces rank="2" dims="3 5" order="F">
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</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>1.365819968000000e3</cpu>
<wall>1.403972387075424e3</wall>
</total>
<partial label="electrons" calls="107">
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<wall>1.345508718252182e3</wall>
</partial>
</timing_info>
<closed DATE="28 May 2020" TIME="18:33:13"></closed>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_GCSCF_v00_5/Al001+H_GCSCF_v00.esm1 Normal file
View File

@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000252 420.7361436 -421.2637624 -0.5276189
-5.75 0.0000591 420.7361397 -421.2629454 -0.5268057
-5.58 0.0000129 420.7361285 -421.2645387 -0.5284102
-5.42 0.0001917 420.7361110 -421.2622998 -0.5261888
-5.25 0.0000920 420.7360698 -421.2649988 -0.5289291
-5.08 0.0003795 420.7360069 -421.2620551 -0.5260482
-4.92 0.0003371 420.7358929 -421.2649772 -0.5290843
-4.75 0.0007460 420.7357187 -421.2623046 -0.5265859
-4.58 0.0008915 420.7354361 -421.2644683 -0.5290322
-4.42 0.0014287 420.7350098 -421.2629933 -0.5279834
-4.25 0.0019950 420.7343656 -421.2636052 -0.5292396
-4.08 0.0029534 420.7334100 -421.2639253 -0.5305153
-3.92 0.0043468 420.7319960 -421.2626360 -0.5306400
-3.75 0.0061415 420.7299120 -421.2648197 -0.5349077
-3.58 0.0090924 420.7268702 -421.2618574 -0.5349872
-3.42 0.0131338 420.7224234 -421.2653852 -0.5429617
-3.25 0.0195039 420.7159314 -421.2615338 -0.5456024
-3.08 0.0281515 420.7064245 -421.2654003 -0.5589758
-2.92 0.0412697 420.6925440 -421.2618247 -0.5692807
-2.75 0.0605549 420.6722628 -421.2647734 -0.5925107
-2.58 0.0898186 420.6425724 -421.2627420 -0.6201696
-2.42 0.1329091 420.5989426 -421.2635670 -0.6646243
-2.25 0.1966875 420.5346822 -421.2641520 -0.7294698
-2.08 0.2921271 420.4398756 -421.2619701 -0.8220945
-1.92 0.4339794 420.2997093 -421.2658328 -0.9661235
-1.75 0.6406873 420.0922033 -421.2602107 -1.1680074
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-1.25 1.8725832 418.6768992 -421.2700036 -2.5931044
-1.08 2.5448520 417.7307002 -421.2565090 -3.5258088
-0.92 3.2978021 416.3934193 -421.2796962 -4.8862769
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-0.58 4.6182632 412.0934144 -421.3835641 -9.2901497
-0.42 5.0167925 408.9305291 -422.3863100 -13.4557809
-0.25 5.2255088 405.0012233 -422.6401765 -17.6389532
-0.08 5.2744509 400.2731174 -420.2646294 -19.9915120
0.08 5.2000864 394.7382376 -414.7471775 -20.0089399
0.25 5.0368211 388.4075398 -406.0886335 -17.6810937
0.42 4.8036447 381.3057696 -394.7999190 -13.4941493
0.58 4.4774181 373.4689989 -382.7629685 -9.2939697
0.75 4.0353597 364.9475465 -371.5440242 -6.5964778
0.92 3.5087538 355.8087855 -360.5899865 -4.7812010
1.08 2.9977048 346.1320661 -349.5323696 -3.4003034
1.25 2.5835327 335.9946449 -338.5126707 -2.5180258
1.42 2.2832643 325.4597768 -327.4742077 -2.0144309
1.58 2.0189507 314.5744161 -316.3169725 -1.7425564
1.75 1.6279383 303.3814444 -304.7625790 -1.3811346
1.92 1.1565348 291.9401015 -292.8863722 -0.9462707
2.08 0.7698711 280.3202882 -280.9178925 -0.5976043
2.25 0.4960677 268.5810422 -268.9666812 -0.3856390
2.42 0.3180673 256.7645289 -257.0114455 -0.2469166
2.58 0.2043942 244.8984569 -245.0569621 -0.1585052
2.75 0.1298007 233.0005706 -233.1047554 -0.1041848
2.92 0.0823614 221.0824433 -221.1478689 -0.0654256
3.08 0.0522015 209.1514787 -209.1973977 -0.0459190
3.25 0.0340826 197.2123555 -197.2394614 -0.0271059
3.42 0.0215583 185.2679457 -185.2893548 -0.0214091
3.58 0.0140472 173.3201621 -173.3317018 -0.0115397
3.75 0.0087204 161.3702037 -161.3807353 -0.0105317
3.92 0.0059166 149.4188717 -149.4244178 -0.0055460
4.08 0.0037118 137.4666294 -137.4717712 -0.0051418
4.25 0.0024380 125.5138042 -125.5173361 -0.0035320
4.42 0.0015537 113.5606013 -113.5627610 -0.0021597
4.58 0.0009469 101.6071570 -101.6101537 -0.0029967
4.75 0.0007457 89.6535610 -89.6539915 -0.0004305
4.92 0.0003006 77.6998563 -77.7026175 -0.0027612
5.08 0.0003624 65.7460960 -65.7456626 0.0004334
5.25 0.0000261 53.7922886 -53.7945912 -0.0023026
5.42 0.0001993 41.8384673 -41.8378317 0.0006356
5.58 -0.0000446 29.8846240 -29.8860785 -0.0014545
5.75 0.0000887 17.9307800 -17.9304071 0.0003729
5.92 -0.0000221 5.9769275 -5.9772439 -0.0003164

636
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="28May2020" TIME="18:12: 8">This run was terminated on: 18:12: 8 28 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_GCSCF_v00</prefix>
<pseudo_dir>/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/git-worktrees/esm_new/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>1.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>21</n_scf_steps>
<scf_error>6.090472572053072e-8</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
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<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
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<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
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<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 4.772416668979721e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
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<eband>-3.720412757934392e0</eband>
<ehart>9.146054763539114e1</ehart>
<vtxc>-4.291979685576781e0</vtxc>
<etxc>-1.998121169905720e1</etxc>
<ewald>8.554154971688934e1</ewald>
<demet>-5.056922071203216e-4</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>11</nbnd>
<nelec>1.299980473724113e1</nelec>
<num_of_atomic_wfc>17</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.652256341152880e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>18</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.000000000000e-2">mv</smearing>
<ks_energies>
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<npw>3999</npw>
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</occupations>
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<ks_energies>
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</occupations>
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<ks_energies>
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<npw>4016</npw>
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0.000000000000000e0
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<timing_info>
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41
NEB/examples/ESM_example/reference/Al001+H_GCSCF_vm05.axsf Normal file
View File

@ -0,0 +1,41 @@
ANIMSTEPS 5
CRYSTAL
PRIMVEC
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0.0000000000 5.7269022844 0.0000000000
0.0000000000 0.0000000000 12.0000047808
PRIMCOORD 1
5 1
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Al 2.8634511422 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341155 0.0000000000 0.0000000000 -0.0012000417
PRIMCOORD 2
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H 0.7392653477 0.7392653477 1.3160996692 0.0000000000 0.0000000000 0.0001429079
PRIMCOORD 3
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H 1.4316012048 1.4316012048 0.8161051738 -0.0000000000 -0.0000000000 -0.0017071540
PRIMCOORD 4
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H 2.1267773049 2.1267773049 1.3179979081 -0.0000000000 -0.0000000000 0.0002307870
PRIMCOORD 5
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6
NEB/examples/ESM_example/reference/Al001+H_fcp0.crd → NEB/examples/ESM_example/reference/Al001+H_GCSCF_vm05.crd
View File

@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr)
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 1.4156768091 1.4156768091 2.4799906227
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INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
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Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 2.7057508715 2.7057508715 1.4887952698
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INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
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Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 3.9951509609 3.9951509609 2.4799991883
H 4.0190266344 4.0190266344 2.4906550792
LAST_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000

5
NEB/examples/ESM_example/reference/Al001+H_GCSCF_vm05.dat Normal file
View File

@ -0,0 +1,5 @@
0.0000000000 0.0000000000 0.0326547984
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1.0000000000 0.0000019093 0.0324354504

60
NEB/examples/ESM_example/reference/Al001+H_GCSCF_vm05.in Normal file
View File

@ -0,0 +1,60 @@
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_GCSCF_vm05'
outdir = '/Users/otani/Program/q-e/git-worktrees/esm_new/tempdir/',
pseudo_dir = '/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
assume_isolated='esm',
esm_bc = 'bc3',
lgcscf = .TRUE.
gcscf_mu = -5.0036
/
&ELECTRONS
mixing_beta = 0.1,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END

251
NEB/examples/ESM_example/reference/Al001+H_GCSCF_vm05.int Normal file
View File

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991
NEB/examples/ESM_example/reference/Al001+H_GCSCF_vm05.out Normal file
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@ -0,0 +1,991 @@
Program NEB v.6.5 starts on 28May2020 at 18:33:29
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
parsing_file_name: Al001+H_GCSCF_vm05.in
Reading input from pw_1.in
Message from routine iosys:
mixing_mode=plain is ignored, 'TF' is adopted
Message from routine iosys:
accurate eigenvalues are required for all states: diago_full_acc=.TRUE.
Reading input from pw_2.in
Message from routine iosys:
mixing_mode=plain is ignored, 'TF' is adopted
Message from routine iosys:
accurate eigenvalues are required for all states: diago_full_acc=.TRUE.
initial path length = 7.6525 bohr
initial inter-image distance = 1.9131 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 5
nstep_path = 50
CI_scheme = no-CI
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.1000 a.u.
k_min = 0.1000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.6169 a.u.
path_thr = 0.0500 eV / A
------------------------------ iteration 1 ------------------------------
tcpu = 0.3 self-consistency for image 1
tcpu = 18.8 self-consistency for image 2
tcpu = 40.4 self-consistency for image 3
tcpu = 56.8 self-consistency for image 4
tcpu = 76.7 self-consistency for image 5
activation energy (->) = 0.537631 eV
activation energy (<-) = 0.537629 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.1799738 1.173754 F
3 -688.7800829 1.083263 F
4 -689.1799642 1.173519 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.994161 0.024289 0.009439
3 -4.994541 0.024545 0.009059
4 -4.999891 0.024135 0.003709
5 -4.996088 0.022269 0.007512
path length = 7.653 bohr
inter-image distance = 1.913 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 94.5 self-consistency for image 2
tcpu = 100.2 self-consistency for image 3
tcpu = 103.9 self-consistency for image 4
activation energy (->) = 0.525862 eV
activation energy (<-) = 0.525860 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.1936552 1.147471 F
3 -688.7918518 1.077977 F
4 -689.1936594 1.145026 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.002679 0.023990 0.000921
3 -4.993654 0.025818 0.009946
4 -4.999097 0.025132 0.004503
5 -4.996088 0.022269 0.007512
path length = 7.653 bohr
inter-image distance = 1.913 bohr
------------------------------ iteration 3 ------------------------------
tcpu = 110.3 self-consistency for image 2
tcpu = 131.1 self-consistency for image 3
tcpu = 141.9 self-consistency for image 4
activation energy (->) = 0.349042 eV
activation energy (<-) = 0.349040 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3570683 0.535038 F
3 -688.9686717 0.923973 F
4 -689.3568220 0.537184 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.000765 0.029301 0.002835
3 -4.997008 0.028730 0.006592
4 -4.996477 0.029719 0.007123
5 -4.996088 0.022269 0.007512
path length = 7.726 bohr
inter-image distance = 1.932 bohr
------------------------------ iteration 4 ------------------------------
tcpu = 162.9 self-consistency for image 2
tcpu = 185.3 self-consistency for image 3
tcpu = 197.9 self-consistency for image 4
activation energy (->) = 0.199350 eV
activation energy (<-) = 0.199348 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3689672 0.489246 F
3 -689.1183640 0.726362 F
4 -689.3693285 0.483129 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.995610 0.033415 0.007990
3 -4.996106 0.033451 0.007494
4 -4.997269 0.033252 0.006331
5 -4.996088 0.022269 0.007512
path length = 7.919 bohr
inter-image distance = 1.980 bohr
------------------------------ iteration 5 ------------------------------
tcpu = 215.8 self-consistency for image 2
tcpu = 224.6 self-consistency for image 3
tcpu = 231.8 self-consistency for image 4
activation energy (->) = 0.214885 eV
activation energy (<-) = 0.214883 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3811749 0.282854 F
3 -689.1028288 0.752971 F
4 -689.3813595 0.280017 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.007771 0.031795 0.004171
3 -5.008743 0.031922 0.005143
4 -5.004958 0.032143 0.001358
5 -4.996088 0.022269 0.007512
path length = 7.876 bohr
inter-image distance = 1.969 bohr
------------------------------ iteration 6 ------------------------------
tcpu = 239.9 self-consistency for image 2
tcpu = 244.8 self-consistency for image 3
tcpu = 251.3 self-consistency for image 4
activation energy (->) = 0.204293 eV
activation energy (<-) = 0.204291 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3784698 0.337043 F
3 -689.1134209 0.735134 F
4 -689.3786860 0.328946 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.005286 0.032046 0.001686
3 -5.007550 0.032104 0.003950
4 -4.998202 0.032957 0.005398
5 -4.996088 0.022269 0.007512
path length = 7.885 bohr
inter-image distance = 1.971 bohr
------------------------------ iteration 7 ------------------------------
tcpu = 256.2 self-consistency for image 2
tcpu = 260.6 self-consistency for image 3
tcpu = 266.6 self-consistency for image 4
activation energy (->) = 0.196526 eV
activation energy (<-) = 0.196524 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3790614 0.322758 F
3 -689.1211879 0.722789 F
4 -689.3791866 0.319601 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.009863 0.031571 0.006263
3 -4.997189 0.033975 0.006411
4 -5.006380 0.032166 0.002780
5 -4.996088 0.022269 0.007512
path length = 7.881 bohr
inter-image distance = 1.970 bohr
------------------------------ iteration 8 ------------------------------
tcpu = 271.5 self-consistency for image 2
tcpu = 286.5 self-consistency for image 3
tcpu = 306.2 self-consistency for image 4
activation energy (->) = 0.060112 eV
activation energy (<-) = 0.060111 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3818113 0.533206 F
3 -689.2576012 0.375745 F
4 -689.3818997 0.532066 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.004276 0.030559 0.000676
3 -4.993616 0.037496 0.009984
4 -5.011103 0.029677 0.007503
5 -4.996088 0.022269 0.007512
path length = 8.001 bohr
inter-image distance = 2.000 bohr
------------------------------ iteration 9 ------------------------------
tcpu = 327.3 self-consistency for image 2
tcpu = 334.7 self-consistency for image 3
tcpu = 344.8 self-consistency for image 4
activation energy (->) = 0.073910 eV
activation energy (<-) = 0.073908 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3836106 0.383570 F
3 -689.2438033 0.429838 F
4 -689.3836443 0.382641 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.995111 0.031524 0.008489
3 -5.008774 0.035453 0.005174
4 -5.001380 0.031280 0.002220
5 -4.996088 0.022269 0.007512
path length = 7.962 bohr
inter-image distance = 1.991 bohr
------------------------------ iteration 10 ------------------------------
tcpu = 353.2 self-consistency for image 2
tcpu = 358.7 self-consistency for image 3
tcpu = 367.7 self-consistency for image 4
activation energy (->) = 0.063941 eV
activation energy (<-) = 0.063939 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3831568 0.424520 F
3 -689.2537723 0.391723 F
4 -689.3832167 0.422545 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.004538 0.030278 0.000938
3 -4.997509 0.037032 0.006091
4 -5.011417 0.029667 0.007817
5 -4.996088 0.022269 0.007512
path length = 7.989 bohr
inter-image distance = 1.997 bohr
------------------------------ iteration 11 ------------------------------
tcpu = 377.2 self-consistency for image 2
tcpu = 388.6 self-consistency for image 3
tcpu = 404.4 self-consistency for image 4
activation energy (->) = 0.064763 eV
activation energy (<-) = 0.064761 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3838754 0.367496 F
3 -689.2529508 0.394703 F
4 -689.3839274 0.366753 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.995487 0.031289 0.008113
3 -4.996269 0.037459 0.007331
4 -5.013135 0.029543 0.009535
5 -4.996088 0.022269 0.007512
path length = 7.986 bohr
inter-image distance = 1.997 bohr
------------------------------ iteration 12 ------------------------------
tcpu = 420.9 self-consistency for image 2
tcpu = 431.8 self-consistency for image 3
tcpu = 445.1 self-consistency for image 4
activation energy (->) = 0.059349 eV
activation energy (<-) = 0.059347 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3851149 0.259105 F
3 -689.2583643 0.373937 F
4 -689.3851554 0.259148 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.007339 0.029963 0.003739
3 -4.993711 0.037594 0.009889
4 -5.012822 0.029879 0.009222
5 -4.996088 0.022269 0.007512
path length = 8.002 bohr
inter-image distance = 2.000 bohr
------------------------------ iteration 13 ------------------------------
tcpu = 456.8 self-consistency for image 2
tcpu = 469.9 self-consistency for image 3
tcpu = 482.5 self-consistency for image 4
activation energy (->) = 0.043470 eV
activation energy (<-) = 0.043468 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3885665 0.087735 F
3 -689.2742433 0.296443 F
4 -689.3884181 0.086416 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.004776 0.031056 0.001176
3 -4.996419 0.037754 0.007181
4 -5.002031 0.032214 0.001569
5 -4.996088 0.022269 0.007512
path length = 8.060 bohr
inter-image distance = 2.015 bohr
------------------------------ iteration 14 ------------------------------
tcpu = 495.3 self-consistency for image 2
tcpu = 501.2 self-consistency for image 3
tcpu = 510.7 self-consistency for image 4
activation energy (->) = 0.042196 eV
activation energy (<-) = 0.042194 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3887986 0.092318 F
3 -689.2755176 0.288509 F
4 -689.3888017 0.091083 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.010381 0.030477 0.006781
3 -4.997935 0.037770 0.005665
4 -5.009346 0.030780 0.005746
5 -4.996088 0.022269 0.007512
path length = 8.065 bohr
inter-image distance = 2.016 bohr
------------------------------ iteration 15 ------------------------------
tcpu = 521.3 self-consistency for image 2
tcpu = 524.7 self-consistency for image 3
tcpu = 536.1 self-consistency for image 4
activation energy (->) = 0.042676 eV
activation energy (<-) = 0.042674 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3886540 0.078890 F
3 -689.2750377 0.290685 F
4 -689.3886647 0.078807 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.994498 0.032517 0.009102
3 -4.997269 0.037886 0.006331
4 -5.011296 0.030613 0.007696
5 -4.996088 0.022269 0.007512
path length = 8.063 bohr
inter-image distance = 2.016 bohr
------------------------------ iteration 16 ------------------------------
tcpu = 552.4 self-consistency for image 2
tcpu = 560.3 self-consistency for image 3
tcpu = 574.9 self-consistency for image 4
activation energy (->) = 0.041383 eV
activation energy (<-) = 0.041381 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3886888 0.077733 F
3 -689.2763308 0.284403 F
4 -689.3886930 0.076760 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.003383 0.031156 0.000217
3 -4.994024 0.038208 0.009576
4 -5.010388 0.030780 0.006788
5 -4.996088 0.022269 0.007512
path length = 8.069 bohr
inter-image distance = 2.017 bohr
------------------------------ iteration 17 ------------------------------
tcpu = 586.7 self-consistency for image 2
tcpu = 595.8 self-consistency for image 3
tcpu = 606.2 self-consistency for image 4
activation energy (->) = 0.033247 eV
activation energy (<-) = 0.033245 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3865395 0.224340 F
3 -689.2844671 0.233644 F
4 -689.3865164 0.221276 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.000628 0.031758 0.002972
3 -4.998361 0.038066 0.005239
4 -5.012031 0.030525 0.008431
5 -4.996088 0.022269 0.007512
path length = 8.110 bohr
inter-image distance = 2.027 bohr
------------------------------ iteration 18 ------------------------------
tcpu = 618.9 self-consistency for image 2
tcpu = 625.6 self-consistency for image 3
tcpu = 640.2 self-consistency for image 4
activation energy (->) = 0.035026 eV
activation energy (<-) = 0.035024 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3875659 0.149783 F
3 -689.2826880 0.243821 F
4 -689.3875354 0.148380 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.002929 0.031312 0.000671
3 -4.996807 0.038181 0.006793
4 -5.008952 0.031312 0.005352
5 -4.996088 0.022269 0.007512
path length = 8.100 bohr
inter-image distance = 2.025 bohr
------------------------------ iteration 19 ------------------------------
tcpu = 649.2 self-consistency for image 2
tcpu = 656.2 self-consistency for image 3
tcpu = 665.8 self-consistency for image 4
activation energy (->) = 0.039911 eV
activation energy (<-) = 0.039909 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3887595 0.074142 F
3 -689.2778029 0.274800 F
4 -689.3887058 0.074122 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -5.004446 0.031247 0.000846
3 -4.996918 0.037879 0.006682
4 -5.003764 0.031777 0.000164
5 -4.996088 0.022269 0.007512
path length = 8.076 bohr
inter-image distance = 2.019 bohr
------------------------------ iteration 20 ------------------------------
tcpu = 673.6 self-consistency for image 2
tcpu = 678.8 self-consistency for image 3
tcpu = 686.5 self-consistency for image 4
activation energy (->) = 0.036814 eV
activation energy (<-) = 0.036812 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3883079 0.069660 F
3 -689.2809000 0.256416 F
4 -689.3883441 0.069607 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.997008 0.032314 0.006592
3 -4.995344 0.038186 0.008256
4 -5.010051 0.030726 0.006451
5 -4.996088 0.022269 0.007512
path length = 8.091 bohr
inter-image distance = 2.023 bohr
------------------------------ iteration 21 ------------------------------
tcpu = 699.3 self-consistency for image 2
tcpu = 701.8 self-consistency for image 3
tcpu = 715.8 self-consistency for image 4
activation energy (->) = 0.036213 eV
activation energy (<-) = 0.036211 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.4314124 0.070663 F
3 -689.2815006 0.251344 F
4 -689.3884248 0.065491 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.996838 0.031923 0.006762
3 -4.994072 0.038372 0.009528
4 -5.011202 0.030689 0.007602
5 -4.996088 0.022269 0.007512
path length = 8.094 bohr
inter-image distance = 2.024 bohr
------------------------------ iteration 22 ------------------------------
tcpu = 732.0 self-consistency for image 2
tcpu = 752.0 self-consistency for image 3
tcpu = 779.2 self-consistency for image 4
activation energy (->) = 0.017767 eV
activation energy (<-) = 0.017765 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3909818 0.055781 F
3 -689.2999465 0.052327 F
4 -689.3910907 0.100894 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.998879 0.032872 0.004721
3 -4.997668 0.038772 0.005932
4 -5.002864 0.032740 0.000736
5 -4.996088 0.022269 0.007512
path length = 8.289 bohr
inter-image distance = 2.072 bohr
------------------------------ iteration 23 ------------------------------
tcpu = 800.6 self-consistency for image 2
tcpu = 811.4 self-consistency for image 3
tcpu = 826.4 self-consistency for image 4
activation energy (->) = 0.019249 eV
activation energy (<-) = 0.019247 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3905905 0.037618 F
3 -689.2984647 0.085914 F
4 -689.3906573 0.069617 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.998542 0.032849 0.005058
3 -4.998678 0.038335 0.004922
4 -5.011955 0.031134 0.008355
5 -4.996088 0.022269 0.007512
path length = 8.255 bohr
inter-image distance = 2.064 bohr
------------------------------ iteration 24 ------------------------------
tcpu = 838.0 self-consistency for image 2
tcpu = 846.8 self-consistency for image 3
tcpu = 862.0 self-consistency for image 4
activation energy (->) = 0.018712 eV
activation energy (<-) = 0.018710 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3907363 0.040255 F
3 -689.2990014 0.074661 F
4 -689.3907641 0.068733 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.994756 0.032969 0.008844
3 -4.999946 0.038554 0.003654
4 -5.011596 0.031325 0.007996
5 -4.996088 0.022269 0.007512
path length = 8.266 bohr
inter-image distance = 2.066 bohr
------------------------------ iteration 25 ------------------------------
tcpu = 877.6 self-consistency for image 2
tcpu = 885.1 self-consistency for image 3
tcpu = 894.5 self-consistency for image 4
activation energy (->) = 0.018780 eV
activation energy (<-) = 0.018778 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3906779 0.035248 F
3 -689.2989337 0.075770 F
4 -689.3906799 0.058658 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.995356 0.033167 0.008244
3 -4.995489 0.038794 0.008111
4 -5.010309 0.031463 0.006709
5 -4.996088 0.022269 0.007512
path length = 8.264 bohr
inter-image distance = 2.066 bohr
------------------------------ iteration 26 ------------------------------
tcpu = 905.8 self-consistency for image 2
tcpu = 910.0 self-consistency for image 3
tcpu = 921.8 self-consistency for image 4
activation energy (->) = 0.018703 eV
activation energy (<-) = 0.018702 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3906117 0.029897 F
3 -689.2990102 0.074260 F
4 -689.3905824 0.043614 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.993881 0.033289 0.009719
3 -4.993624 0.039212 0.009976
4 -5.010370 0.031474 0.006770
5 -4.996088 0.022269 0.007512
path length = 8.266 bohr
inter-image distance = 2.067 bohr
------------------------------ iteration 27 ------------------------------
tcpu = 932.8 self-consistency for image 2
tcpu = 938.1 self-consistency for image 3
tcpu = 945.8 self-consistency for image 4
activation energy (->) = 0.018327 eV
activation energy (<-) = 0.018326 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3903623 0.012040 F
3 -689.2993862 0.066381 F
4 -689.3901584 0.018531 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.994793 0.033158 0.008807
3 -4.993955 0.039095 0.009645
4 -5.011823 0.031186 0.008223
5 -4.996088 0.022269 0.007512
path length = 8.276 bohr
inter-image distance = 2.069 bohr
------------------------------ iteration 28 ------------------------------
tcpu = 957.8 self-consistency for image 2
tcpu = 961.5 self-consistency for image 3
tcpu = 974.0 self-consistency for image 4
activation energy (->) = 0.018299 eV
activation energy (<-) = 0.018297 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3903966 0.009512 F
3 -689.2994144 0.064920 F
4 -689.3901728 0.017970 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.998815 0.032425 0.004785
3 -4.993673 0.039325 0.009927
4 -5.010757 0.031606 0.007157
5 -4.996088 0.022269 0.007512
path length = 8.277 bohr
inter-image distance = 2.069 bohr
------------------------------ iteration 29 ------------------------------
tcpu = 995.3 self-consistency for image 2
tcpu = 997.7 self-consistency for image 3
tcpu = 1005.3 self-consistency for image 4
activation energy (->) = 0.018309 eV
activation energy (<-) = 0.018307 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.4122476 0.008698 F
3 -689.2994044 0.065831 F
4 -689.3902546 0.007967 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.994650 0.034819 0.008950
3 -4.993778 0.039211 0.009822
4 -5.011197 0.031228 0.007597
5 -4.996088 0.022269 0.007512
path length = 8.277 bohr
inter-image distance = 2.069 bohr
------------------------------ iteration 30 ------------------------------
tcpu = 1016.5 self-consistency for image 2
tcpu = 1018.8 self-consistency for image 3
tcpu = 1029.6 self-consistency for image 4
activation energy (->) = 0.018251 eV
activation energy (<-) = 0.018249 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3904689 0.011376 F
3 -689.2994626 0.065084 F
4 -689.3903756 0.007594 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.994913 0.033003 0.008687
3 -4.998180 0.038680 0.005420
4 -5.011011 0.031317 0.007411
5 -4.996088 0.022269 0.007512
path length = 8.278 bohr
inter-image distance = 2.070 bohr
------------------------------ iteration 31 ------------------------------
tcpu = 1041.7 self-consistency for image 2
tcpu = 1045.7 self-consistency for image 3
tcpu = 1056.2 self-consistency for image 4
activation energy (->) = 0.018182 eV
activation energy (<-) = 0.018180 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3905577 0.012447 F
3 -689.2995316 0.063018 F
4 -689.3905418 0.021796 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.997051 0.032922 0.006549
3 -4.994684 0.039028 0.008916
4 -5.010634 0.031419 0.007034
5 -4.996088 0.022269 0.007512
path length = 8.280 bohr
inter-image distance = 2.070 bohr
broyden uphill step : history is reset
------------------------------ iteration 32 ------------------------------
tcpu = 1068.2 self-consistency for image 2
tcpu = 1070.7 self-consistency for image 3
tcpu = 1081.2 self-consistency for image 4
activation energy (->) = 0.018153 eV
activation energy (<-) = 0.018151 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3905381 0.011145 F
3 -689.2995610 0.062117 F
4 -689.3905069 0.018099 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.993768 0.033179 0.009832
3 -4.993941 0.039178 0.009659
4 -5.012981 0.031292 0.009381
5 -4.996088 0.022269 0.007512
path length = 8.281 bohr
inter-image distance = 2.070 bohr
------------------------------ iteration 33 ------------------------------
tcpu = 1094.8 self-consistency for image 2
tcpu = 1101.9 self-consistency for image 3
tcpu = 1114.0 self-consistency for image 4
activation energy (->) = 0.017561 eV
activation energy (<-) = 0.017559 eV
image energy (eV) error (eV/A) frozen
1 -689.3177136 0.032655 T
2 -689.3904765 0.010746 F
3 -689.3001529 0.046418 F
4 -689.3902275 0.038292 F
5 -689.3177117 0.032435 T
image Fermi (eV) charge (e) error (V)
1 -4.997593 0.022104 0.006007
2 -4.997567 0.032822 0.006033
3 -4.997041 0.038822 0.006559
4 -5.011880 0.031195 0.008280
5 -4.996088 0.022269 0.007512
path length = 8.299 bohr
inter-image distance = 2.075 bohr
---------------------------------------------------------------------------
neb: convergence achieved in 33 iterations
NEB : 18m 2.45s CPU 18m47.28s WALL
This run was terminated on: 18:52:16 28May2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

49
NEB/examples/ESM_example/reference/Al001+H_GCSCF_vm05.path Normal file
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@ -0,0 +1,49 @@
RESTART INFORMATION
33
50
0
NUMBER OF IMAGES
5
APPLY CONSTANT BIAS
T
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-25.3319587400
1.297789634423E+01 -1.836581720075E-01 1.000000000000E+00
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 -0.000000000000 -0.000000000000 0.000635034724 0 0 1
Image: 2
-25.3346327251
1.296717833616E+01 -1.836571821292E-01 1.000000000000E+00
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
1.397009040602 1.397009040602 2.487067927548 -0.000000000000 -0.000000000000 -0.000075623602
Image: 3
-25.3313133947
1.296117763643E+01 -1.836378577892E-01 1.000000000000E+00
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
2.705334196834 2.705334196834 1.542215267357 0.000000000000 0.000000000000 0.000903387013
Image: 4
-25.3346235752
1.296880527108E+01 -1.841831908080E-01 1.000000000000E+00
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.019026634392 4.019026634392 2.490655079156 0.000000000000 0.000000000000 -0.000122127216
Image: 5
-25.3319586699
1.297773113148E+01 -1.836028421750E-01 1.000000000000E+00
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 0.000000000000 0.000000000000 0.000630769083

35
NEB/examples/ESM_example/reference/Al001+H_GCSCF_vm05.xyz Normal file
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@ -0,0 +1,35 @@
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.0000000000 0.0000000000 1.6460341155
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.7392653477 0.7392653477 1.3160996692
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 1.4316012048 1.4316012048 0.8161051738
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.1267773049 2.1267773049 1.3179979081
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.8634511422 2.8634511422 1.6460341155

73
NEB/examples/ESM_example/reference/Al001+H_GCSCF_vm05_1/Al001+H_GCSCF_vm05.esm1 Normal file
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@ -0,0 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.92 0.0000262 420.2263895 -421.2637624 -1.0373730
-5.75 0.0000615 420.2263855 -421.2629454 -1.0365599
-5.58 0.0000166 420.2263737 -421.2645387 -1.0381650
-5.42 0.0001959 420.2263551 -421.2622998 -1.0359447
-5.25 0.0000966 420.2263122 -421.2649988 -1.0386867
-5.08 0.0003837 420.2262468 -421.2620551 -1.0358083
-4.92 0.0003415 420.2261298 -421.2649772 -1.0388474
-4.75 0.0007495 420.2259518 -421.2623046 -1.0363528
-4.58 0.0008943 420.2256649 -421.2644683 -1.0388034
-4.42 0.0014296 420.2252339 -421.2629933 -1.0377594
-4.25 0.0019935 420.2245848 -421.2636052 -1.0390204
-4.08 0.0029482 420.2236247 -421.2639253 -1.0403007
-3.92 0.0043364 420.2222069 -421.2626360 -1.0404291
-3.75 0.0061245 420.2201207 -421.2648197 -1.0446990
-3.58 0.0090659 420.2170794 -421.2618574 -1.0447780
-3.42 0.0130957 420.2126372 -421.2653852 -1.0527480
-3.25 0.0194503 420.2061556 -421.2615338 -1.0553781
-3.08 0.0280793 420.1966675 -421.2654003 -1.0687328
-2.92 0.0411711 420.1828169 -421.2618247 -1.0790078
-2.75 0.0604184 420.1625809 -421.2647734 -1.1021926
-2.58 0.0896272 420.1329568 -421.2627420 -1.1297852
-2.42 0.1326435 420.0894229 -421.2635670 -1.1741441
-2.25 0.1963235 420.0252993 -421.2641520 -1.2388526
-2.08 0.2916339 419.9306858 -421.2619701 -1.3312843
-1.92 0.4333248 419.7907886 -421.2658328 -1.4750443
-1.75 0.6398497 419.5836522 -421.2602107 -1.6765585
-1.58 0.9312977 419.2773768 -421.2676203 -1.9902435
-1.42 1.3341474 418.8269478 -421.2583836 -2.4314358
-1.25 1.8714589 418.1703234 -421.2700036 -3.0996802
-1.08 2.5439882 417.2251183 -421.2565090 -4.0313907
-0.92 3.2975413 415.8889593 -421.2796962 -5.3907370
-0.75 4.0266792 414.0477348 -421.1992933 -7.1515584
-0.58 4.6199565 411.5911689 -421.3835641 -9.7923952
-0.42 5.0194477 408.4290819 -422.3863100 -13.9572281
-0.25 5.2288112 404.5001714 -422.6401765 -18.1400051
-0.08 5.2778159 399.7719622 -420.2646294 -20.4926672
0.08 5.2026712 394.2364743 -414.7471775 -20.5107032
0.25 5.0377169 387.9047840 -406.0886335 -18.1838495
0.42 4.8021343 380.8018932 -394.7999190 -13.9980257
0.58 4.4731525 372.9642379 -382.7629685 -9.7987306
0.75 4.0284007 364.4425539 -371.5440242 -7.1014703
0.92 3.4995573 355.3046219 -360.5899865 -5.2853646
1.08 2.9869350 345.6301323 -349.5323696 -3.9022373
1.25 2.5717876 335.4965835 -338.5126707 -3.0160872
1.42 2.2708879 324.9673836 -327.4742077 -2.5068241
1.58 2.0062392 314.0895846 -316.3169725 -2.2273880
1.75 1.6155820 302.9061135 -304.7625790 -1.8564655
1.92 1.1452927 291.4761549 -292.8863722 -1.4102174
2.08 0.7601485 279.8694438 -280.9178925 -1.0484488
2.25 0.4879845 268.1447885 -268.9666812 -0.8218928
2.42 0.3115179 256.3441062 -257.0114455 -0.6673394
2.58 0.1991910 244.4948713 -245.0569621 -0.5620908
2.75 0.1257459 232.6146220 -233.1047554 -0.4901333
2.92 0.0792434 220.7147560 -221.1478689 -0.4331129
3.08 0.0498180 208.8025331 -209.1973977 -0.3948646
3.25 0.0322685 196.8825190 -197.2394614 -0.3569424
3.42 0.0201981 184.9574977 -185.2893548 -0.3318571
3.58 0.0130425 173.0293124 -173.3317018 -0.3023894
3.75 0.0079855 161.0991073 -161.3807353 -0.2816280
3.92 0.0053792 149.1676423 -149.4244178 -0.2567754
4.08 0.0033237 137.2353499 -137.4717712 -0.2364213
4.25 0.0021624 125.3025345 -125.5173361 -0.2148017
4.42 0.0013594 113.3693841 -113.5627610 -0.1933769
4.58 0.0008091 101.4360224 -101.6101537 -0.1741313
4.75 0.0006483 89.5025303 -89.6539915 -0.1514612
4.92 0.0002347 77.5689445 -77.7026175 -0.1336729
5.08 0.0003187 65.6353134 -65.7456626 -0.1103492
5.25 -0.0000020 53.7016420 -53.7945912 -0.0929492
5.42 0.0001808 41.7679610 -41.8378317 -0.0698707
5.58 -0.0000547 29.8342609 -29.8860785 -0.0518176
5.75 0.0000841 17.9005616 -17.9304071 -0.0298454
5.92 -0.0000229 5.9668547 -5.9772439 -0.0103892

629
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="28May2020" TIME="18:33:47">This run was terminated on: 18:33:47 28 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_GCSCF_vm05</prefix>
<pseudo_dir>/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/git-worktrees/esm_new/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.000000000000e-2">mv</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>1.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.089340920000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp>false</fcp>
<fcp_mu>1.000000000000006e99</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>20</n_scf_steps>
<scf_error>3.627252432225670e-8</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="/Users/otani/Program/q-e/git-worktrees/esm_new/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000e1">
<atomic_positions>
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<atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
<atom name="H" index="5">0.000000000000000e0 0.000000000000000e0 3.110553670000000e0</atom>
</atomic_positions>
<cell>
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<a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="5" size="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
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<b3>0.000000000000000e0 0.000000000000000e0 4.772416668979721e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
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<eband>-3.953854112095904e0</eband>
<ehart>9.122196780541799e1</ehart>
<vtxc>-4.286296822842578e0</vtxc>
<etxc>-1.997688421325087e1</etxc>
<ewald>8.554154971688938e1</ewald>
<demet>-5.027807072614641e-4</demet>
</total_energy>
<band_structure>
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<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>11</nbnd>
<nelec>1.297789634422550e1</nelec>
<num_of_atomic_wfc>17</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.836581720074627e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>18</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.000000000000e-2">mv</smearing>
<ks_energies>
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<npw>3999</npw>
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<status>0</status>
<timing_info>
<total label="PWSCF">
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<partial label="electrons" calls="1">
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</partial>
</timing_info>
<closed DATE="28 May 2020" TIME="18:33:47"></closed>
</qes:espresso>

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