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Some more bugfixes and updates in UPF file formats, now it should be almost 

finished.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4787 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2008-04-09 14:51:58 +00:00
parent 9ecf33ed98
commit 9e54c7448f
18 changed files with 38866 additions and 38965 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
Modules/make.depend
View File

@ -222,6 +222,7 @@ read_upf_v1.o : pseudo_types.o
read_upf_v1.o : radial_grids.o
read_upf_v2.o : ../iotk/src/iotk_module.o
read_upf_v2.o : kind.o
read_upf_v2.o : parser.o
read_upf_v2.o : pseudo_types.o
read_upf_v2.o : radial_grids.o
read_uspp.o : constants.o

2
Modules/pseudo_types.f90
View File

@ -57,7 +57,7 @@
REAL(DP) :: ecutwfc ! suggested cut-off for wfc
REAL(DP) :: ecutrho ! suggested cut-off for rho
!
INTEGER :: nv ! UPF file version number
CHARACTER(len=11) :: nv ! UPF file three-digit version i.e. 2.0.0
INTEGER :: lmax ! maximum l component in beta
INTEGER :: lmax_rho ! max l componet in charge (should be 2*lmax)
! Wavefunctions and projectors

175
Modules/read_upf_v2.f90
View File

@ -18,6 +18,7 @@
#endif
USE pseudo_types, ONLY: pseudo_upf
USE radial_grids, ONLY: radial_grid_type
USE parser, ONLY : version_compare
USE iotk_module
!
PRIVATE
@ -39,9 +40,10 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
INTEGER,OPTIONAL,INTENT(OUT):: ierr ! /= 0 if something went wrong
CHARACTER(len=iotk_namlenx) :: root
CHARACTER(len=iotk_attlenx) :: attr
INTEGER :: version, ierr_
INTEGER :: ierr_
LOGICAL :: found
LOGICAL,EXTERNAL :: matches
CHARACTER(len=6),PARAMETER :: max_version = '2.0.0'
!
! Prepare the type
CALL deallocate_pseudo_upf(upf)
@ -62,18 +64,14 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
RETURN
ENDIF
CALL iotk_scan_attr(attr, 'version', version)
IF (version /= 2 ) &
CALL iotk_scan_attr(attr, 'version', upf%nv)
IF (version_compare(upf%nv, max_version) == 'newer') &
CALL errore('read_upf_v2',&
'Unknown version or format: '//TRIM(root),max(version,1))
'Unknown UPF format version: '//TRIM(upf%nv),1)
!
! Skip human-readable header
CALL iotk_scan_begin(u,'PP_INFO')
! ierr_ = 1
! DO WHILE(ierr_/=0)
!CALL iotk_scan_end(u,'PP_INFO',ierr=ierr_)
CALL iotk_scan_end(u,'PP_INFO',ierr=ierr_)
! ENDDO
CALL iotk_scan_begin(u,'PP_INFO',found=found)
if(found) CALL iotk_scan_end(u,'PP_INFO',ierr=ierr_)
!
! Write machine-readable header
CALL read_header(u, upf)
@ -107,6 +105,8 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
CALL read_spin_orb(u, upf)
! Write additional data for PAW (All-electron charge, wavefunctions, vloc..)
CALL read_paw(u, upf)
! Read data dor gipaw reconstruction
CALL read_gipaw(u, upf)
!
! Close the file (not the unit!)
CALL iotk_close_read(u)
@ -125,45 +125,38 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
INTEGER :: nw
!
! Read HEADER section with some initialization data
CALL iotk_scan_begin(u, 'PP_HEADER', attr=attr)
CALL iotk_scan_attr(attr, 'version', upf%nv)
CALL iotk_scan_empty(u, 'PP_HEADER', attr=attr)
CALL iotk_scan_attr(attr, 'generated', upf%generated, default='')
CALL iotk_scan_attr(attr, 'author', upf%author, default='anonymous')
CALL iotk_scan_attr(attr, 'date', upf%date, default='')
CALL iotk_scan_attr(attr, 'comment', upf%comment, default='')
!
CALL iotk_scan_attr(attr, 'element', upf%psd)
CALL iotk_scan_attr(attr, 'pseudo_type', upf%typ)
CALL iotk_scan_attr(attr, 'relativistic', upf%rel)
!
CALL iotk_scan_attr(attr, 'is_ultrasoft', upf%tvanp)
CALL iotk_scan_attr(attr, 'is_paw', upf%tpawp)
CALL iotk_scan_attr(attr, 'is_coulomb', upf%tcoulombp)
CALL iotk_scan_attr(attr, 'is_coulomb', upf%tcoulombp, default=.false.)
!
CALL iotk_scan_attr(attr, 'has_so', upf%has_so)
CALL iotk_scan_attr(attr, 'has_gipaw', upf%has_gipaw)
CALL iotk_scan_attr(attr, 'has_so', upf%has_so, default=.false.)
CALL iotk_scan_attr(attr, 'has_gipaw', upf%has_gipaw, default=.false.)
!
CALL iotk_scan_attr(attr, 'nlcc', upf%nlcc)
CALL iotk_scan_attr(attr, 'functional', upf%dft)
CALL iotk_scan_attr(attr, 'z_valence', upf%zp)
CALL iotk_scan_attr(attr, 'total_psenergy',upf%etotps)
CALL iotk_scan_attr(attr, 'wfc_cutoff', upf%ecutwfc)
CALL iotk_scan_attr(attr, 'rho_cutoff', upf%ecutrho)
CALL iotk_scan_attr(attr, 'total_psenergy',upf%etotps, default=0._dp)
CALL iotk_scan_attr(attr, 'wfc_cutoff', upf%ecutwfc, default=0._dp)
CALL iotk_scan_attr(attr, 'rho_cutoff', upf%ecutrho, default=0._dp)
CALL iotk_scan_attr(attr, 'l_max', upf%lmax)
CALL iotk_scan_attr(attr, 'l_max_rho', upf%lmax_rho)
CALL iotk_scan_attr(attr, 'l_local', upf%lloc)
CALL iotk_scan_attr(attr, 'l_max_rho', upf%lmax_rho, default=2*upf%lmax)
CALL iotk_scan_attr(attr, 'l_local', upf%lloc, default=0)
CALL iotk_scan_attr(attr, 'mesh_size', upf%mesh)
CALL iotk_scan_attr(attr, 'number_of_wfc', upf%nwfc)
CALL iotk_scan_attr(attr, 'number_of_proj',upf%nbeta)
!
CALL iotk_scan_empty(u, 'PP_GENERATED', attr=attr)
CALL iotk_scan_attr(attr, 'value', upf%generated)
!
CALL iotk_scan_empty(u, 'PP_AUTHOR', attr=attr)
CALL iotk_scan_attr(attr, 'value', upf%author)
!
CALL iotk_scan_empty(u, 'PP_DATE', attr=attr)
CALL iotk_scan_attr(attr, 'value', upf%date)
!
CALL iotk_scan_empty(u, 'PP_COMMENT', attr=attr)
CALL iotk_scan_attr(attr, 'value', upf%comment)
!
CALL iotk_scan_end(u, 'PP_HEADER')
!CALL iotk_scan_end(u, 'PP_HEADER')
!CALL debug_pseudo_upf(upf)
!
RETURN
END SUBROUTINE read_header
@ -181,11 +174,11 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
!
CALL iotk_scan_begin(u, 'PP_MESH', attr=attr)
CALL iotk_scan_attr(attr, 'dx', upf%dx)
CALL iotk_scan_attr(attr, 'mesh', upf%mesh)
CALL iotk_scan_attr(attr, 'xmin', upf%xmin)
CALL iotk_scan_attr(attr, 'rmax', upf%rmax)
CALL iotk_scan_attr(attr, 'zmesh',upf%zmesh)
CALL iotk_scan_attr(attr, 'dx', upf%dx, default=0._dp)
CALL iotk_scan_attr(attr, 'mesh', upf%mesh, default=upf%mesh)
CALL iotk_scan_attr(attr, 'xmin', upf%xmin, default=0._dp)
CALL iotk_scan_attr(attr, 'rmax', upf%rmax, default=0._dp)
CALL iotk_scan_attr(attr, 'zmesh',upf%zmesh, default=0._dp)
IF (present(grid)) THEN
CALL allocate_radial_grid(grid, upf%mesh)
!
@ -202,8 +195,8 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
ALLOCATE( upf%r( upf%mesh ), upf%rab( upf%mesh ) )
ENDIF
!
CALL iotk_scan_dat(u, 'PP_R', upf%r(1:upf%mesh), found=found)
CALL iotk_scan_dat(u, 'PP_RAB', upf%rab(1:upf%mesh), found=found)
CALL iotk_scan_dat(u, 'PP_R', upf%r(1:upf%mesh))
CALL iotk_scan_dat(u, 'PP_RAB', upf%rab(1:upf%mesh))
!
IF (present(grid)) THEN
! Reconstruct additional grids
@ -266,11 +259,11 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
DO nb = 1,upf%nbeta
CALL iotk_scan_dat(u, 'PP_BETA'//iotk_index( nb ), &
upf%beta(:,nb), attr=attr)
CALL iotk_scan_attr(attr, 'label', upf%els_beta(nb))
CALL iotk_scan_attr(attr, 'label', upf%els_beta(nb), default='Xn')
CALL iotk_scan_attr(attr, 'angular_momentum', upf%lll(nb))
CALL iotk_scan_attr(attr, 'cutoff_radius_index', upf%kbeta(nb))
CALL iotk_scan_attr(attr, 'cutoff_radius', upf%rcut(nb))
CALL iotk_scan_attr(attr, 'norm_conserving_radius', upf%rcutus(nb))
CALL iotk_scan_attr(attr, 'cutoff_radius_index', upf%kbeta(nb), default=upf%mesh)
CALL iotk_scan_attr(attr, 'cutoff_radius', upf%rcut(nb), default=0._dp)
CALL iotk_scan_attr(attr, 'norm_conserving_radius', upf%rcutus(nb), default=0._dp)
ENDDO
!
! Read the hamiltonian terms D_ij
@ -284,16 +277,15 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
CALL iotk_scan_begin(u, 'PP_AUGMENTATION', attr=attr)
CALL iotk_scan_attr(attr, 'q_with_l', upf%q_with_l)
CALL iotk_scan_attr(attr, 'nqf', upf%nqf)
CALL iotk_scan_attr(attr, 'nqlc', upf%nqlc)
CALL iotk_scan_attr(attr, 'nqlc', upf%nqlc, default=2*upf%lmax+1)
IF (upf%tpawp) THEN
CALL iotk_scan_attr(attr,'shape', upf%paw%augshape)
CALL iotk_scan_attr(attr,'cutoff_r', upf%paw%raug)
CALL iotk_scan_attr(attr,'cutoff_r_index', upf%paw%iraug)
CALL iotk_scan_attr(attr,'lmax_aug', upf%paw%lmax_aug)
CALL iotk_scan_attr(attr,'shape', upf%paw%augshape, default='UNKNOWN')
CALL iotk_scan_attr(attr,'cutoff_r', upf%paw%raug, default=0._dp)
CALL iotk_scan_attr(attr,'cutoff_r_index', upf%paw%iraug, default=upf%mesh)
CALL iotk_scan_attr(attr,'l_max_aug', upf%paw%lmax_aug, default=upf%lmax_rho)
ENDIF
CALL iotk_scan_attr(attr,'augmentation_epsilon',upf%qqq_eps,found=found)
IF(.not.found) upf%qqq_eps = -1._dp ! a negative number means that all qfunc are stored
! a negative number means that all qfunc are stored
CALL iotk_scan_attr(attr,'augmentation_epsilon',upf%qqq_eps, default=-1._dp)
!
ALLOCATE( upf%rinner( upf%nqlc ) )
ALLOCATE( upf%qqq ( upf%nbeta, upf%nbeta ) )
@ -302,16 +294,15 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
ELSE
ALLOCATE( upf%qfunc (upf%mesh, upf%nbeta*(upf%nbeta+1)/2) )
ENDIF
IF( upf%tpawp ) ALLOCATE(upf%paw%augmom(upf%nbeta,upf%nbeta, 0:2*upf%lmax))
!
! Read the integrals of the Q functions
CALL iotk_scan_dat(u, 'PP_Q',upf%qqq )
!
! read charge multipoles (only if PAW)
CALL iotk_scan_dat(u, 'PP_MULTIPOLES', &
upf%paw%augmom, attr=attr,found=found)
IF( .not. found .and. upf%tpawp) CALL errore('read_upf_v2::read_nonlocal',&
'Augmentation multipoles not found!', 1)
IF( upf%tpawp ) THEN
ALLOCATE(upf%paw%augmom(upf%nbeta,upf%nbeta, 0:2*upf%lmax))
CALL iotk_scan_dat(u, 'PP_MULTIPOLES', upf%paw%augmom)
ENDIF
!
! Read polinomial coefficients for Q_ij expansion at small radius
ALLOCATE( upf%rinner( upf%nqlc ) )
@ -337,31 +328,31 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
IF( upf%q_with_l ) THEN
DO l = abs(ln-lm),ln+lm,2 ! only even terms
CALL iotk_scan_dat(u, 'PP_QIJL'//iotk_index((/nb,mb,l/)),&
upf%qfuncl(:,nmb,l),default=zeros,attr=attr,ierr=ierr)
upf%qfuncl(:,nmb,l),default=zeros,attr=attr)
! IF (nb_ /= nb .or. mb_ /= mb .or. l_ /= l .or. nmb_ /= nmb) &
! CALL errore('read_upf_v1::read_nonlocal',&
! 'Wrong index for QIJL, expected: '//iotk_index((/nb,mb,l/))//&
! ', found: '//iotk_index((/nb_,mb_,l_/)),1)
IF(ierr>0 .or. .not. found) THEN
CALL iotk_scan_empty(u, 'PP_QIJL'//iotk_index((/nb,mb,l/)),attr=attr)
CALL iotk_scan_attr(attr, 'is_null', isnull)
IF(.not. isnull) &
CALL errore('read_upf_v2::read_nonlocal',&
'QIJ'//iotk_index((/nb,mb/))//' not found and not null!',1)
upf%qfuncl(:,nmb,l) = 0._dp
ENDIF
! IF(ierr>0) THEN
! CALL iotk_scan_empty(u, 'PP_QIJL'//iotk_index((/nb,mb,l/)),attr=attr)
! CALL iotk_scan_attr(attr, 'is_null', isnull)
! IF(.not. isnull) &
! CALL errore('read_upf_v2::read_nonlocal',&
! 'QIJ'//iotk_index((/nb,mb/))//' not found and not null!',1)
! upf%qfuncl(:,nmb,l) = 0._dp
! ENDIF
ENDDO
ELSE q_with_l
CALL iotk_scan_dat(u, 'PP_QIJ'//iotk_index((/nb,mb/)),&
upf%qfunc(:,nmb),attr=attr,found=found,ierr=ierr)
IF(ierr>0 .or. .not. found) THEN
CALL iotk_scan_empty(u, 'PP_QIJ'//iotk_index((/nb,mb/)),attr=attr)
CALL iotk_scan_attr(attr, 'is_null', isnull)
IF(.not. isnull) &
CALL errore('read_upf_v2::read_nonlocal',&
'QIJ'//iotk_index((/nb,mb/))//' not found and not null!',1)
upf%qfunc(:,nmb) = 0._dp
ENDIF
upf%qfunc(:,nmb),attr=attr,default=zeros)
! IF(ierr>0 .or. .not. found) THEN
! CALL iotk_scan_empty(u, 'PP_QIJ'//iotk_index((/nb,mb/)),attr=attr)
! CALL iotk_scan_attr(attr, 'is_null', isnull)
! IF(.not. isnull) &
! CALL errore('read_upf_v2::read_nonlocal',&
! 'QIJ'//iotk_index((/nb,mb/))//' not found and not null!',1)
! upf%qfunc(:,nmb) = 0._dp
! ENDIF
ENDIF q_with_l
ENDDO
ENDDO
@ -406,13 +397,13 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
DO nw = 1,upf%nwfc
CALL iotk_scan_dat(u, 'PP_CHI'//iotk_index(nw), &
upf%chi(:,nw), attr=attr)
CALL iotk_scan_attr(attr, 'label', upf%els(nw))
CALL iotk_scan_attr(attr, 'label', upf%els(nw), default='Xn')
CALL iotk_scan_attr(attr, 'l', upf%lchi(nw))
CALL iotk_scan_attr(attr, 'occupation', upf%oc(nw))
CALL iotk_scan_attr(attr, 'n', upf%nchi(nw))
CALL iotk_scan_attr(attr, 'pseudo_energy', upf%epseu(nw))
CALL iotk_scan_attr(attr, 'cutoff_radius', upf%rcut_chi(nw))
CALL iotk_scan_attr(attr, 'ultrasoft_cutoff_radius', upf%rcutus_chi(nw))
CALL iotk_scan_attr(attr, 'n', upf%nchi(nw), default=upf%lchi(nw)-1)
CALL iotk_scan_attr(attr, 'pseudo_energy', upf%epseu(nw), default=0._dp)
CALL iotk_scan_attr(attr, 'cutoff_radius', upf%rcut_chi(nw),default=0._dp)
CALL iotk_scan_attr(attr, 'ultrasoft_cutoff_radius', upf%rcutus_chi(nw),default=0._dp)
ENDDO
!
CALL iotk_scan_end(u, 'PP_PSWFC')
@ -440,11 +431,11 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
DO nw = 1,upf%nwfc
CALL iotk_scan_empty(u, 'PP_RELWFC'//iotk_index(nw),&
attr=attr)
!CALL iotk_scan_attr(attr, 'els', upf%els(nw))
!CALL iotk_scan_attr(attr, 'els', upf%els(nw)) ! already read
CALL iotk_scan_attr(attr, 'nn', upf%nn(nw))
!CALL iotk_scan_attr(attr, 'lchi', upf%lchi(nw))
!CALL iotk_scan_attr(attr, 'lchi', upf%lchi(nw)) ! already read
CALL iotk_scan_attr(attr, 'jchi', upf%jchi(nw))
CALL iotk_scan_attr(attr, 'oc', upf%oc(nw))
!CALL iotk_scan_attr(attr, 'oc', upf%oc(nw)) ! already read
ENDDO
!
ALLOCATE( upf%lll(upf%nbeta), upf%jjj(upf%nbeta))
@ -479,7 +470,7 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
IF(upf%paw_data_format /= 2) &
CALL errore('read_upf_v1::read_paw',&
'Unknown format of PAW data.',1)
CALL iotk_scan_attr(attr, 'core_energy', upf%paw%core_energy)
CALL iotk_scan_attr(attr, 'core_energy', upf%paw%core_energy, default=0._dp)
!
! Full occupation (not only > 0 ones)
ALLOCATE( upf%paw%oc(upf%nbeta) )
@ -554,7 +545,7 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
CALL iotk_scan_begin(u, 'PP_GIPAW_CORE_ORBITALS', attr=attr)
CALL iotk_scan_attr(attr, 'number_of_core_orbitals', upf%gipaw_ncore_orbitals)
ALLOCATE ( upf%gipaw_core_orbital_n(upf%gipaw_ncore_orbitals) )
ALLOCATE ( upf%gipaw_core_orbital_l(upf%gipaw_ncore_orbitals) )
ALLOCATE ( upf%gipaw_core_orbital_el(upf%gipaw_ncore_orbitals) )
ALLOCATE ( upf%gipaw_core_orbital_l(upf%gipaw_ncore_orbitals) )
ALLOCATE ( upf%gipaw_core_orbital(upf%mesh,upf%gipaw_ncore_orbitals) )
DO nb = 1,upf%gipaw_ncore_orbitals
@ -575,14 +566,17 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
ALLOCATE ( upf%gipaw_wfs_rcutus(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ae(upf%mesh,upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ps(upf%mesh,upf%gipaw_wfs_nchannels) )
!
DO nb = 1,upf%gipaw_wfs_nchannels
CALL iotk_scan_begin(u, 'PP_GIPAW_CORE_ORBITAL'//iotk_index(nb), attr=attr)
CALL iotk_scan_begin(u, 'PP_GIPAW_ORBITAL'//iotk_index(nb), attr=attr)
CALL iotk_scan_attr(attr, 'label', upf%gipaw_wfs_el(nb))
CALL iotk_scan_attr(attr, 'l', upf%gipaw_wfs_ll(nb))
CALL iotk_scan_attr(attr, 'cutoff_radius', upf%gipaw_wfs_rcut(nb))
CALL iotk_scan_attr(attr, 'ultrasoft_cutoff_radius', upf%gipaw_wfs_rcutus(nb))
!
CALL iotk_scan_attr(attr, 'ultrasoft_cutoff_radius', upf%gipaw_wfs_rcutus(nb),&
default=upf%gipaw_wfs_rcut(nb))
! read all-electron orbital
CALL iotk_scan_dat(u, 'PP_GIPAW_WFS_AE', upf%gipaw_wfs_ae(:,nb))
! read pseudo orbital
CALL iotk_scan_dat(u, 'PP_GIPAW_WFS_PS', upf%gipaw_wfs_ps(:,nb))
!
CALL iotk_scan_end(u, 'PP_GIPAW_ORBITAL'//iotk_index(nb))
@ -593,8 +587,8 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
ALLOCATE ( upf%gipaw_vlocal_ae(upf%mesh) )
ALLOCATE ( upf%gipaw_vlocal_ps(upf%mesh) )
CALL iotk_scan_begin(u, 'PP_GIPAW_VLOCAL')
CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_AE'//iotk_index(nb),upf%gipaw_vlocal_ae(:))
CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_PS'//iotk_index(nb),upf%gipaw_vlocal_ae(:))
CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_AE',upf%gipaw_vlocal_ae(:))
CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_PS',upf%gipaw_vlocal_ae(:))
CALL iotk_scan_end(u, 'PP_GIPAW_VLOCAL')
!
CALL iotk_scan_end(u, 'PP_GIPAW')
@ -604,5 +598,4 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
!
END SUBROUTINE read_upf_v2
!
!
END MODULE read_upf_v2_module

74
Modules/write_upf_v2.f90
View File

@ -39,7 +39,7 @@ SUBROUTINE write_upf_v2(u, upf) !
INTEGER :: ierr ! /= 0 if something went wrong
!
! Initialize the file
CALL iotk_write_attr(attr, 'version', 2, first=.true.)
CALL iotk_write_attr(attr, 'version', TRIM(upf%nv), first=.true.)
CALL iotk_open_write(u, attr=attr, root='UPF', skip_head=.true.)
!
! Write human-readable header
@ -184,45 +184,38 @@ SUBROUTINE write_upf_v2(u, upf) !
INTEGER :: nw
!
! Write HEADER section with some initialization data
CALL iotk_write_attr(attr, 'version', upf%nv, first=.true.)
CALL iotk_write_attr(attr, 'element', upf%psd)
CALL iotk_write_attr(attr, 'pseudo_type', TRIM(upf%typ))
CALL iotk_write_attr(attr, 'relativistic', TRIM(upf%rel))
!CALL iotk_write_attr(attr, 'version', upf%nv, first=.true., newline=.true.)
CALL iotk_write_attr(attr, 'generated', TRIM(upf%generated),first=.true.)
CALL iotk_write_attr(attr, 'author', TRIM(upf%author), newline=.true.)
CALL iotk_write_attr(attr, 'date', TRIM(upf%date), newline=.true.)
CALL iotk_write_attr(attr, 'comment', TRIM(upf%comment), newline=.true.)
!
CALL iotk_write_attr(attr, 'is_ultrasoft', upf%tvanp)
CALL iotk_write_attr(attr, 'is_paw', upf%tpawp)
CALL iotk_write_attr(attr, 'is_coulomb', upf%tcoulombp)
CALL iotk_write_attr(attr, 'element', upf%psd, newline=.true.)
CALL iotk_write_attr(attr, 'pseudo_type', TRIM(upf%typ), newline=.true.)
CALL iotk_write_attr(attr, 'relativistic', TRIM(upf%rel), newline=.true.)
!
CALL iotk_write_attr(attr, 'has_so', upf%has_so)
CALL iotk_write_attr(attr, 'has_gipaw', upf%has_gipaw)
CALL iotk_write_attr(attr, 'is_ultrasoft', upf%tvanp, newline=.true.)
CALL iotk_write_attr(attr, 'is_paw', upf%tpawp, newline=.true.)
CALL iotk_write_attr(attr, 'is_coulomb', upf%tcoulombp, newline=.true.)
!
CALL iotk_write_attr(attr, 'nlcc', upf%nlcc)
CALL iotk_write_attr(attr, 'functional', upf%dft)
CALL iotk_write_attr(attr, 'z_valence', upf%zp)
CALL iotk_write_attr(attr, 'total_psenergy',upf%etotps)
CALL iotk_write_attr(attr, 'wfc_cutoff', upf%ecutwfc)
CALL iotk_write_attr(attr, 'rho_cutoff', upf%ecutrho)
CALL iotk_write_attr(attr, 'l_max', upf%lmax)
CALL iotk_write_attr(attr, 'l_max_rho', upf%lmax_rho)
CALL iotk_write_attr(attr, 'l_local', upf%lloc)
CALL iotk_write_attr(attr, 'mesh_size', upf%mesh)
CALL iotk_write_attr(attr, 'number_of_wfc', upf%nwfc)
CALL iotk_write_attr(attr, 'number_of_proj',upf%nbeta)
CALL iotk_write_begin(u, 'PP_HEADER', attr=attr)
CALL iotk_write_attr(attr, 'has_so', upf%has_so, newline=.true.)
CALL iotk_write_attr(attr, 'has_gipaw', upf%has_gipaw, newline=.true.)
!
CALL iotk_write_attr(attr, 'nlcc', upf%nlcc, newline=.true.)
CALL iotk_write_attr(attr, 'functional', upf%dft, newline=.true.)
CALL iotk_write_attr(attr, 'z_valence', upf%zp, newline=.true.)
CALL iotk_write_attr(attr, 'total_psenergy',upf%etotps, newline=.true.)
CALL iotk_write_attr(attr, 'wfc_cutoff', upf%ecutwfc, newline=.true.)
CALL iotk_write_attr(attr, 'rho_cutoff', upf%ecutrho, newline=.true.)
CALL iotk_write_attr(attr, 'l_max', upf%lmax, newline=.true.)
CALL iotk_write_attr(attr, 'l_max_rho', upf%lmax_rho, newline=.true.)
CALL iotk_write_attr(attr, 'l_local', upf%lloc, newline=.true.)
CALL iotk_write_attr(attr, 'mesh_size', upf%mesh, newline=.true.)
CALL iotk_write_attr(attr, 'number_of_wfc', upf%nwfc, newline=.true.)
CALL iotk_write_attr(attr, 'number_of_proj',upf%nbeta, newline=.true.)
CALL iotk_write_empty(u, 'PP_HEADER', attr=attr)
!
CALL iotk_write_attr(attr, 'value', TRIM(upf%generated), first=.true.)
CALL iotk_write_empty(u, 'PP_GENERATED', attr=attr)
!
CALL iotk_write_attr(attr, 'value', TRIM(upf%author), first=.true.)
CALL iotk_write_empty(u, 'PP_AUTHOR', attr=attr)
!
CALL iotk_write_attr(attr, 'value', TRIM(upf%date), first=.true.)
CALL iotk_write_empty(u, 'PP_DATE', attr=attr)
!
CALL iotk_write_attr(attr, 'value', TRIM(upf%comment), first=.true.)
CALL iotk_write_empty(u, 'PP_COMMENT', attr=attr)
!
CALL iotk_write_end(u, 'PP_HEADER')
!CALL iotk_write_end(u, 'PP_HEADER')
!
RETURN
END SUBROUTINE write_header
@ -291,7 +284,7 @@ SUBROUTINE write_upf_v2(u, upf) !
CALL iotk_write_attr(attr,'cutoff_r', upf%paw%raug)
CALL iotk_write_attr(attr,'cutoff_r_index', upf%paw%iraug)
CALL iotk_write_attr(attr,'augmentation_epsilon',upf%qqq_eps)
CALL iotk_write_attr(attr,'lmax_aug', upf%paw%lmax_aug)
CALL iotk_write_attr(attr,'l_max_aug', upf%paw%lmax_aug)
ENDIF
!
CALL iotk_write_begin(u, 'PP_AUGMENTATION', attr=attr)
@ -506,13 +499,14 @@ SUBROUTINE write_upf_v2(u, upf) !
! Write valence all-electron and pseudo orbitals
CALL iotk_write_attr(attr, 'number_of_valence_orbitals', upf%gipaw_wfs_nchannels, first=.true.)
CALL iotk_write_begin(u, 'PP_GIPAW_ORBITALS', attr=attr)
!
DO nb = 1,upf%gipaw_wfs_nchannels
CALL iotk_write_attr(attr, 'index', nb, first=.true.)
CALL iotk_write_attr(attr, 'label', upf%gipaw_wfs_el(nb))
CALL iotk_write_attr(attr, 'l', upf%gipaw_wfs_ll(nb))
CALL iotk_write_attr(attr, 'cutoff_radius', upf%gipaw_wfs_rcut(nb))
CALL iotk_write_attr(attr, 'ultrasoft_cutoff_radius', upf%gipaw_wfs_rcutus(nb))
CALL iotk_write_begin(u, 'PP_GIPAW_CORE_ORBITAL'//iotk_index(nb), attr=attr)
CALL iotk_write_begin(u, 'PP_GIPAW_ORBITAL'//iotk_index(nb), attr=attr)
!
CALL iotk_write_dat(u, 'PP_GIPAW_WFS_AE', upf%gipaw_wfs_ae(:,nb), columns=4)
CALL iotk_write_dat(u, 'PP_GIPAW_WFS_PS', upf%gipaw_wfs_ps(:,nb), columns=4)
@ -523,9 +517,9 @@ SUBROUTINE write_upf_v2(u, upf) !
!
! Write all-electron and pseudo local potentials
CALL iotk_write_begin(u, 'PP_GIPAW_VLOCAL')
CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_AE'//iotk_index(nb), &
CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_AE', &
upf%gipaw_vlocal_ae(:), columns=4)
CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_PS'//iotk_index(nb), &
CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_PS', &
upf%gipaw_vlocal_ae(:), columns=4)
CALL iotk_write_end(u, 'PP_GIPAW_VLOCAL')
!

2
PW/electrons.f90
View File

@ -639,7 +639,7 @@ SUBROUTINE electrons()
9083 FORMAT(/'! total energy =',0PF15.8,' Ry' &
/' Harris-Foulkes estimate =',0PF15.8,' Ry' &
/' estimated scf accuracy <',1PE15.1,' Ry' )
9085 FORMAT(/' total all-electron energy =',1PF15.6,' Ry' )
9085 FORMAT(/' total all-electron energy =',0PF15.6,' Ry' )
9101 FORMAT(/' End of self-consistent calculation' )
9110 FORMAT(/' convergence has been achieved in ',i3,' iterations' )
9120 FORMAT(/' convergence NOT achieved after ',i3,' iterations: stopping' )

1
atomic/Makefile
View File

@ -121,6 +121,7 @@ MODULES = \
../Modules/version.o \
../Modules/parameters.o \
../Modules/parallel_include.o \
../Modules/parser.o \
../Modules/mp_global.o \
../Modules/mp.o \
../Modules/mp_base.o \

2
atomic/export_upf.f90
View File

@ -38,6 +38,7 @@ SUBROUTINE export_upf(iunps)
upf%generated='Generated using "atomic" code by A. Dal Corso (espresso distribution)'
upf%author=trim(author)
upf%date=trim(day)
upf%nv = "2.0.0" ! format version
!
upf%zp = zval
upf%nlcc = nlcc
@ -143,6 +144,7 @@ SUBROUTINE export_upf(iunps)
upf%qqq(1:upf%nbeta,1:upf%nbeta) = qq(1:nbeta,1:nbeta)
!
upf%qqq_eps = 1.e-12_dp ! (hardcoded)
upf%nqf = 0 ! polinomial expansion of aug.charge is not supported by atomic
!
if (upf%q_with_l .or. lpaw) then
allocate(upf%qfuncl(upf%mesh, upf%nbeta*(upf%nbeta+1)/2, 0:2*upf%lmax))

29416
pseudo/Cu.pbe-paw_kj.UPF
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File diff suppressed because it is too large Load Diff

16330
pseudo/Ge.pbe-paw_kj.UPF
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File diff suppressed because it is too large Load Diff

5268
pseudo/H.pbe-paw_kj.UPF
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File diff suppressed because it is too large Load Diff

12466
pseudo/O.lda-paw_kj.UPF
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File diff suppressed because it is too large Load Diff

12574
pseudo/O.pbe-paw_kj.UPF
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File diff suppressed because it is too large Load Diff

94
tests/paw-atom.ref
View File

@ -1,6 +1,6 @@
Program PWSCF v.4.0cvs starts ...
Today is 4Apr2008 at 15:46: 9
Today is 9Apr2008 at 16:23:12
Parallel version (MPI)
@ -105,20 +105,18 @@
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
Arrays for rho mixing 32.00 Mb ( 262144, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.004815
Check: negative starting charge= -0.016951
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.481E-02 0.000E+00
negative rho (up, down): 0.170E-01 0.000E+00
Starting wfc are 4 atomic + 2 random wfc
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 6.43 secs
total cpu time spent up to now is 4.09 secs
per-process dynamical memory: 31.7 Mb
per-process dynamical memory: 31.6 Mb
Self-consistent Calculation
@ -130,87 +128,89 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 20.0
WARNING: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 8.96E-08, avg # of iterations = 20.0
negative rho (up, down): 0.499E-02 0.000E+00
negative rho (up, down): 0.171E-01 0.000E+00
total cpu time spent up to now is 12.50 secs
total cpu time spent up to now is 8.70 secs
total energy = -41.12820049 Ry
Harris-Foulkes estimate = -41.12818482 Ry
estimated scf accuracy < 0.00000869 Ry
total energy = -41.12732276 Ry
Harris-Foulkes estimate = -41.12731022 Ry
estimated scf accuracy < 0.00000559 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.45E-07, avg # of iterations = 1.0
ethr = 9.32E-08, avg # of iterations = 2.0
negative rho (up, down): 0.506E-02 0.000E+00
negative rho (up, down): 0.172E-01 0.000E+00
total cpu time spent up to now is 15.29 secs
total cpu time spent up to now is 10.80 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-23.7357 -8.8559 -8.8559 -8.8559 -0.7585 1.7526
-23.7563 -8.8688 -8.8688 -8.8688 -0.8998 1.6241
highest occupied, lowest unoccupied level (ev): -8.8559 -0.7585
highest occupied, lowest unoccupied level (ev): -8.8688 -0.8998
! total energy = -41.12820244 Ry
Harris-Foulkes estimate = -41.12820072 Ry
estimated scf accuracy < 0.00000079 Ry
! total energy = -41.12732461 Ry
Harris-Foulkes estimate = -41.12732356 Ry
estimated scf accuracy < 0.00000063 Ry
total all-electron energy = -1498.889483 Ry
total all-electron energy = -149.888070 Ry
The total energy is the sum of the following terms:
one-electron contribution = -38.80981684 Ry
hartree contribution = 19.97674747 Ry
xc contribution = -6.49881182 Ry
one-electron contribution = -38.80747343 Ry
hartree contribution = 20.93409366 Ry
xc contribution = -6.59896708 Ry
ewald contribution = -6.60220143 Ry
one-center paw contrib. = -9.19411982 Ry
one-center paw contrib. = -10.05277633 Ry
convergence has been achieved in 2 iterations
Writing output data file pwscf.save
PWSCF : 15.55s CPU time, 16.88s wall time
PWSCF : 11.04s CPU time, 20.93s wall time
init_run : 5.81s CPU
electrons : 8.86s CPU
init_run : 3.54s CPU
electrons : 6.72s CPU
Called by init_run:
wfcinit : 0.27s CPU
potinit : 1.54s CPU
wfcinit : 0.20s CPU
potinit : 1.07s CPU
Called by electrons:
c_bands : 3.34s CPU ( 3 calls, 1.113 s avg)
sum_band : 1.92s CPU ( 3 calls, 0.640 s avg)
v_of_rho : 2.88s CPU ( 3 calls, 0.961 s avg)
newd : 0.98s CPU ( 3 calls, 0.328 s avg)
mix_rho : 0.13s CPU ( 3 calls, 0.044 s avg)
c_bands : 3.02s CPU ( 3 calls, 1.008 s avg)
sum_band : 1.23s CPU ( 3 calls, 0.411 s avg)
v_of_rho : 2.43s CPU ( 3 calls, 0.811 s avg)
newd : 0.56s CPU ( 3 calls, 0.185 s avg)
mix_rho : 0.10s CPU ( 3 calls, 0.032 s avg)
Called by c_bands:
init_us_2 : 0.08s CPU ( 7 calls, 0.012 s avg)
regterg : 3.23s CPU ( 3 calls, 1.076 s avg)
init_us_2 : 0.04s CPU ( 7 calls, 0.005 s avg)
regterg : 2.99s CPU ( 3 calls, 0.997 s avg)
Called by *egterg:
h_psi : 3.24s CPU ( 30 calls, 0.108 s avg)
s_psi : 0.01s CPU ( 30 calls, 0.000 s avg)
g_psi : 0.05s CPU ( 26 calls, 0.002 s avg)
rdiaghg : 0.00s CPU ( 28 calls, 0.000 s avg)
h_psi : 3.01s CPU ( 31 calls, 0.097 s avg)
s_psi : 0.02s CPU ( 31 calls, 0.001 s avg)
g_psi : 0.02s CPU ( 27 calls, 0.001 s avg)
rdiaghg : 0.01s CPU ( 29 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.02s CPU ( 30 calls, 0.001 s avg)
add_vuspsi : 0.01s CPU ( 31 calls, 0.000 s avg)
General routines
calbec : 0.03s CPU ( 33 calls, 0.001 s avg)
cft3s : 5.39s CPU ( 137 calls, 0.039 s avg)
calbec : 0.01s CPU ( 34 calls, 0.000 s avg)
cft3s : 4.91s CPU ( 139 calls, 0.035 s avg)
davcio : 0.00s CPU ( 2 calls, 0.000 s avg)
Parallel routines
PAW routines
PAW_pot : 1.12s CPU ( 3 calls, 0.372 s avg)
PAW_ddot : 0.03s CPU ( 3 calls, 0.009 s avg)
PAW_pot : 0.34s CPU ( 3 calls, 0.115 s avg)
PAW_ddot : 0.01s CPU ( 3 calls, 0.003 s avg)
PAW_symme : 0.00s CPU ( 4 calls, 0.001 s avg)

82
tests/paw-atom_l=2.ref
View File

@ -1,6 +1,6 @@
Program PWSCF v.4.0cvs starts ...
Today is 4Apr2008 at 15:46:26
Today is 9Apr2008 at 16:23:35
Parallel version (MPI)
@ -119,9 +119,9 @@
Starting wfc are 9 atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 13.10 secs
total cpu time spent up to now is 7.19 secs
per-process dynamical memory: 34.0 Mb
per-process dynamical memory: 33.9 Mb
Self-consistent Calculation
@ -137,10 +137,10 @@
negative rho (up, down): 0.104E-01 0.000E+00
total cpu time spent up to now is 22.55 secs
total cpu time spent up to now is 12.38 secs
total energy = -212.94180429 Ry
Harris-Foulkes estimate = -212.94186001 Ry
total energy = -212.94180432 Ry
Harris-Foulkes estimate = -212.94186004 Ry
estimated scf accuracy < 0.00021821 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
@ -149,10 +149,10 @@
negative rho (up, down): 0.101E-01 0.000E+00
total cpu time spent up to now is 29.13 secs
total cpu time spent up to now is 15.51 secs
total energy = -212.94180665 Ry
Harris-Foulkes estimate = -212.94186567 Ry
total energy = -212.94180668 Ry
Harris-Foulkes estimate = -212.94186570 Ry
estimated scf accuracy < 0.00013839 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
@ -161,10 +161,10 @@
negative rho (up, down): 0.991E-02 0.000E+00
total cpu time spent up to now is 35.90 secs
total cpu time spent up to now is 18.74 secs
total energy = -212.94184015 Ry
Harris-Foulkes estimate = -212.94184247 Ry
total energy = -212.94184018 Ry
Harris-Foulkes estimate = -212.94184251 Ry
estimated scf accuracy < 0.00001193 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
@ -173,7 +173,7 @@
negative rho (up, down): 0.985E-02 0.000E+00
total cpu time spent up to now is 42.91 secs
total cpu time spent up to now is 21.72 secs
End of self-consistent calculation
@ -184,17 +184,17 @@
highest occupied, lowest unoccupied level (ev): -4.2680 -0.3068
! total energy = -212.94184119 Ry
Harris-Foulkes estimate = -212.94184163 Ry
! total energy = -212.94184122 Ry
Harris-Foulkes estimate = -212.94184166 Ry
estimated scf accuracy < 0.00000098 Ry
total all-electron energy = -33096.988589 Ry
total all-electron energy = -3309.698859 Ry
The total energy is the sum of the following terms:
one-electron contribution = -135.99664088 Ry
hartree contribution = 59.89617775 Ry
xc contribution = -19.40094018 Ry
one-electron contribution = -135.99664093 Ry
hartree contribution = 59.89617776 Ry
xc contribution = -19.40094019 Ry
ewald contribution = -21.33724282 Ry
one-center paw contrib. = -96.10319505 Ry
@ -202,43 +202,43 @@
Writing output data file pwscf.save
PWSCF : 43.21s CPU time, 45.08s wall time
PWSCF : 21.97s CPU time, 50.58s wall time
init_run : 11.94s CPU
electrons : 29.81s CPU
init_run : 6.14s CPU
electrons : 14.52s CPU
Called by init_run:
wfcinit : 0.27s CPU
potinit : 3.01s CPU
wfcinit : 0.26s CPU
potinit : 1.24s CPU
Called by electrons:
c_bands : 4.63s CPU ( 5 calls, 0.926 s avg)
sum_band : 7.96s CPU ( 5 calls, 1.591 s avg)
v_of_rho : 3.56s CPU ( 5 calls, 0.712 s avg)
newd : 6.06s CPU ( 5 calls, 1.212 s avg)
mix_rho : 0.50s CPU ( 5 calls, 0.101 s avg)
c_bands : 4.04s CPU ( 5 calls, 0.808 s avg)
sum_band : 3.59s CPU ( 5 calls, 0.718 s avg)
v_of_rho : 2.96s CPU ( 5 calls, 0.592 s avg)
newd : 2.74s CPU ( 5 calls, 0.549 s avg)
mix_rho : 0.27s CPU ( 5 calls, 0.054 s avg)
Called by c_bands:
init_us_2 : 0.19s CPU ( 11 calls, 0.017 s avg)
regterg : 4.09s CPU ( 5 calls, 0.818 s avg)
init_us_2 : 0.08s CPU ( 11 calls, 0.008 s avg)
regterg : 3.89s CPU ( 5 calls, 0.778 s avg)
Called by *egterg:
h_psi : 3.84s CPU ( 21 calls, 0.183 s avg)
s_psi : 0.08s CPU ( 21 calls, 0.004 s avg)
g_psi : 0.07s CPU ( 15 calls, 0.005 s avg)
rdiaghg : 0.01s CPU ( 19 calls, 0.001 s avg)
h_psi : 3.74s CPU ( 21 calls, 0.178 s avg)
s_psi : 0.07s CPU ( 21 calls, 0.003 s avg)
g_psi : 0.04s CPU ( 15 calls, 0.002 s avg)
rdiaghg : 0.00s CPU ( 19 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.06s CPU ( 21 calls, 0.003 s avg)
add_vuspsi : 0.05s CPU ( 21 calls, 0.002 s avg)
General routines
calbec : 0.08s CPU ( 26 calls, 0.003 s avg)
cft3s : 5.88s CPU ( 249 calls, 0.024 s avg)
calbec : 0.09s CPU ( 26 calls, 0.003 s avg)
cft3s : 5.67s CPU ( 249 calls, 0.023 s avg)
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
Parallel routines
PAW routines
PAW_pot : 10.76s CPU ( 5 calls, 2.153 s avg)
PAW_ddot : 0.30s CPU ( 12 calls, 0.025 s avg)
PAW_symme : 0.09s CPU ( 6 calls, 0.015 s avg)
PAW_pot : 2.43s CPU ( 5 calls, 0.486 s avg)
PAW_ddot : 0.07s CPU ( 12 calls, 0.006 s avg)
PAW_symme : 0.02s CPU ( 6 calls, 0.004 s avg)

257
tests/paw-atom_lda.ref
View File

@ -1,6 +1,6 @@
Program PWSCF v.4.0cvs starts ...
Today is 4Apr2008 at 15:47:12
Today is 9Apr2008 at 16:24:29
Parallel version (MPI)
@ -115,21 +115,19 @@
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 7)
Arrays for rho mixing 32.00 Mb ( 262144, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.002509
Check: negative starting charge=(component2): -0.002509
Check: negative starting charge=(component1): -0.008888
Check: negative starting charge=(component2): -0.008888
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.251E-02 0.251E-02
negative rho (up, down): 0.889E-02 0.889E-02
Starting wfc are 4 atomic + 3 random wfc
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 5.87 secs
total cpu time spent up to now is 4.10 secs
per-process dynamical memory: 42.7 Mb
per-process dynamical memory: 42.6 Mb
Self-consistent Calculation
@ -137,189 +135,174 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 0.370E-02 0.173E-02
negative rho (up, down): 0.137E-01 0.821E-02
total cpu time spent up to now is 10.89 secs
total cpu time spent up to now is 8.19 secs
total energy = -40.22582759 Ry
Harris-Foulkes estimate = -40.13687397 Ry
estimated scf accuracy < 0.13253806 Ry
total energy = -40.22507582 Ry
Harris-Foulkes estimate = -40.13613342 Ry
estimated scf accuracy < 0.14570095 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.21E-03, avg # of iterations = 1.0
ethr = 2.43E-03, avg # of iterations = 1.0
negative rho (up, down): 0.394E-02 0.142E-02
negative rho (up, down): 0.146E-01 0.540E-02
total cpu time spent up to now is 14.46 secs
total cpu time spent up to now is 10.92 secs
total energy = -40.23384670 Ry
Harris-Foulkes estimate = -40.23402810 Ry
estimated scf accuracy < 0.17093724 Ry
total energy = -40.23274879 Ry
Harris-Foulkes estimate = -40.23357612 Ry
estimated scf accuracy < 0.16335354 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
absolute magnetization = 2.04 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.21E-03, avg # of iterations = 1.0
ethr = 2.43E-03, avg # of iterations = 1.0
negative rho (up, down): 0.446E-02 0.119E-02
negative rho (up, down): 0.168E-01 0.602E-02
total cpu time spent up to now is 18.12 secs
total cpu time spent up to now is 13.67 secs
total energy = -40.24321424 Ry
Harris-Foulkes estimate = -40.23662185 Ry
estimated scf accuracy < 0.04271645 Ry
total energy = -40.24302063 Ry
Harris-Foulkes estimate = -40.23660557 Ry
estimated scf accuracy < 0.04215934 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.12E-04, avg # of iterations = 1.0
ethr = 7.03E-04, avg # of iterations = 1.0
negative rho (up, down): 0.452E-02 0.118E-02
negative rho (up, down): 0.169E-01 0.644E-02
total cpu time spent up to now is 21.94 secs
total cpu time spent up to now is 16.51 secs
total energy = -40.24425998 Ry
Harris-Foulkes estimate = -40.24396478 Ry
estimated scf accuracy < 0.02202926 Ry
total energy = -40.24414530 Ry
Harris-Foulkes estimate = -40.24374515 Ry
estimated scf accuracy < 0.01870435 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.67E-04, avg # of iterations = 1.0
ethr = 3.12E-04, avg # of iterations = 1.0
negative rho (up, down): 0.458E-02 0.124E-02
negative rho (up, down): 0.170E-01 0.732E-02
total cpu time spent up to now is 25.90 secs
total cpu time spent up to now is 19.33 secs
total energy = -40.24513308 Ry
Harris-Foulkes estimate = -40.24433676 Ry
estimated scf accuracy < 0.01545161 Ry
total energy = -40.24485043 Ry
Harris-Foulkes estimate = -40.24424709 Ry
estimated scf accuracy < 0.01167820 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.58E-04, avg # of iterations = 1.0
ethr = 1.95E-04, avg # of iterations = 2.5
negative rho (up, down): 0.459E-02 0.126E-02
negative rho (up, down): 0.171E-01 0.809E-02
total cpu time spent up to now is 29.95 secs
total cpu time spent up to now is 22.47 secs
total energy = -40.24552893 Ry
Harris-Foulkes estimate = -40.24533451 Ry
estimated scf accuracy < 0.00475983 Ry
total energy = -40.24531144 Ry
Harris-Foulkes estimate = -40.24494363 Ry
estimated scf accuracy < 0.00489297 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.93E-05, avg # of iterations = 2.0
ethr = 8.15E-05, avg # of iterations = 1.0
negative rho (up, down): 0.459E-02 0.138E-02
negative rho (up, down): 0.171E-01 0.957E-02
total cpu time spent up to now is 34.46 secs
total cpu time spent up to now is 25.39 secs
total energy = -40.24590832 Ry
Harris-Foulkes estimate = -40.24554279 Ry
estimated scf accuracy < 0.00324631 Ry
total energy = -40.24556835 Ry
Harris-Foulkes estimate = -40.24535551 Ry
estimated scf accuracy < 0.00200242 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.41E-05, avg # of iterations = 1.0
ethr = 3.34E-05, avg # of iterations = 2.5
negative rho (up, down): 0.458E-02 0.144E-02
negative rho (up, down): 0.170E-01 0.975E-02
total cpu time spent up to now is 39.02 secs
total cpu time spent up to now is 28.80 secs
total energy = -40.24608133 Ry
Harris-Foulkes estimate = -40.24603968 Ry
estimated scf accuracy < 0.00035985 Ry
total energy = -40.24568439 Ry
Harris-Foulkes estimate = -40.24568570 Ry
estimated scf accuracy < 0.00001021 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.00E-06, avg # of iterations = 14.5
ethr = 1.70E-07, avg # of iterations = 16.5
negative rho (up, down): 0.458E-02 0.144E-02
negative rho (up, down): 0.170E-01 0.976E-02
total cpu time spent up to now is 45.94 secs
total cpu time spent up to now is 34.39 secs
total energy = -40.24611898 Ry
Harris-Foulkes estimate = -40.24611263 Ry
estimated scf accuracy < 0.00011117 Ry
total energy = -40.24568649 Ry
Harris-Foulkes estimate = -40.24568675 Ry
estimated scf accuracy < 0.00000200 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-06, avg # of iterations = 5.0
ethr = 3.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.458E-02 0.144E-02
negative rho (up, down): 0.170E-01 0.977E-02
total cpu time spent up to now is 51.34 secs
total cpu time spent up to now is 37.52 secs
total energy = -40.24612485 Ry
Harris-Foulkes estimate = -40.24612527 Ry
estimated scf accuracy < 0.00009407 Ry
total energy = -40.24568621 Ry
Harris-Foulkes estimate = -40.24568650 Ry
estimated scf accuracy < 0.00000288 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-06, avg # of iterations = 1.0
ethr = 3.33E-08, avg # of iterations = 1.5
negative rho (up, down): 0.458E-02 0.142E-02
negative rho (up, down): 0.170E-01 0.970E-02
total cpu time spent up to now is 56.23 secs
total cpu time spent up to now is 40.54 secs
total energy = -40.24611837 Ry
Harris-Foulkes estimate = -40.24612579 Ry
estimated scf accuracy < 0.00009544 Ry
total energy = -40.24568777 Ry
Harris-Foulkes estimate = -40.24568642 Ry
estimated scf accuracy < 0.00000395 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-06, avg # of iterations = 1.5
ethr = 3.33E-08, avg # of iterations = 1.5
negative rho (up, down): 0.458E-02 0.142E-02
negative rho (up, down): 0.170E-01 0.970E-02
total cpu time spent up to now is 61.28 secs
total energy = -40.24612178 Ry
Harris-Foulkes estimate = -40.24614431 Ry
estimated scf accuracy < 0.00002131 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.55E-07, avg # of iterations = 1.5
negative rho (up, down): 0.458E-02 0.142E-02
total cpu time spent up to now is 64.69 secs
total cpu time spent up to now is 43.15 secs
End of self-consistent calculation
@ -328,74 +311,74 @@
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-24.6918 -10.7395 -10.7372 -8.9468 -0.6667 1.8176 1.8219
-24.7105 -10.7453 -10.7452 -8.9605 -0.7921 1.7144 1.7330
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-21.5322 -7.2967 -7.0713 -7.0494 -0.6135 1.9219 1.9666
-21.5495 -7.3123 -7.0686 -7.0685 -0.7437 1.7578 1.8116
highest occupied, lowest unoccupied level (ev): -7.2967 -7.0713
highest occupied, lowest unoccupied level (ev): -7.3123 -7.0686
! total energy = -40.24614755 Ry
Harris-Foulkes estimate = -40.24614747 Ry
estimated scf accuracy < 0.00000077 Ry
! total energy = -40.24568900 Ry
Harris-Foulkes estimate = -40.24568893 Ry
estimated scf accuracy < 0.00000082 Ry
total all-electron energy = -1490.463015 Ry
total all-electron energy = -149.045843 Ry
The total energy is the sum of the following terms:
one-electron contribution = -38.82937398 Ry
hartree contribution = 19.99059286 Ry
xc contribution = -6.47137352 Ry
one-electron contribution = -38.82500440 Ry
hartree contribution = 20.99280098 Ry
xc contribution = -6.60272390 Ry
ewald contribution = -6.60220143 Ry
one-center paw contrib. = -8.33379148 Ry
one-center paw contrib. = -9.20856025 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
convergence has been achieved in 13 iterations
convergence has been achieved in 12 iterations
Writing output data file pwscf.save
PWSCF : 1m 5.02s CPU time, 1m11.90s wall time
PWSCF : 0m43.38s CPU time, 1m23.27s wall time
init_run : 5.33s CPU
electrons : 58.82s CPU
init_run : 3.56s CPU
electrons : 39.04s CPU
Called by init_run:
wfcinit : 0.65s CPU
potinit : 0.86s CPU
wfcinit : 0.56s CPU
potinit : 0.62s CPU
Called by electrons:
c_bands : 20.47s CPU ( 13 calls, 1.575 s avg)
sum_band : 13.74s CPU ( 13 calls, 1.057 s avg)
v_of_rho : 4.48s CPU ( 14 calls, 0.320 s avg)
newd : 5.60s CPU ( 14 calls, 0.400 s avg)
mix_rho : 10.90s CPU ( 13 calls, 0.839 s avg)
c_bands : 18.27s CPU ( 12 calls, 1.522 s avg)
sum_band : 8.61s CPU ( 12 calls, 0.717 s avg)
v_of_rho : 3.53s CPU ( 13 calls, 0.272 s avg)
newd : 3.38s CPU ( 13 calls, 0.260 s avg)
mix_rho : 3.58s CPU ( 12 calls, 0.299 s avg)
Called by c_bands:
init_us_2 : 0.49s CPU ( 54 calls, 0.009 s avg)
regterg : 19.71s CPU ( 26 calls, 0.758 s avg)
init_us_2 : 0.25s CPU ( 50 calls, 0.005 s avg)
regterg : 18.03s CPU ( 24 calls, 0.751 s avg)
Called by *egterg:
h_psi : 19.18s CPU ( 105 calls, 0.183 s avg)
s_psi : 0.13s CPU ( 105 calls, 0.001 s avg)
g_psi : 0.20s CPU ( 77 calls, 0.003 s avg)
rdiaghg : 0.05s CPU ( 103 calls, 0.000 s avg)
h_psi : 17.56s CPU ( 101 calls, 0.174 s avg)
s_psi : 0.10s CPU ( 101 calls, 0.001 s avg)
g_psi : 0.12s CPU ( 75 calls, 0.002 s avg)
rdiaghg : 0.03s CPU ( 99 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.07s CPU ( 105 calls, 0.001 s avg)
add_vuspsi : 0.08s CPU ( 101 calls, 0.001 s avg)
General routines
calbec : 0.12s CPU ( 131 calls, 0.001 s avg)
cft3s : 26.33s CPU ( 780 calls, 0.034 s avg)
davcio : 0.01s CPU ( 80 calls, 0.000 s avg)
calbec : 0.12s CPU ( 125 calls, 0.001 s avg)
cft3s : 24.43s CPU ( 731 calls, 0.033 s avg)
davcio : 0.00s CPU ( 74 calls, 0.000 s avg)
Parallel routines
PAW routines
PAW_pot : 2.42s CPU ( 14 calls, 0.173 s avg)
PAW_ddot : 7.38s CPU ( 301 calls, 0.025 s avg)
PAW_pot : 0.81s CPU ( 13 calls, 0.062 s avg)
PAW_ddot : 1.06s CPU ( 256 calls, 0.004 s avg)

154
tests/paw-atom_spin.ref
View File

@ -1,6 +1,6 @@
Program PWSCF v.4.0cvs starts ...
Today is 4Apr2008 at 15:48:24
Today is 9Apr2008 at 16:25:55
Parallel version (MPI)
@ -115,21 +115,19 @@
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 7)
Arrays for rho mixing 32.00 Mb ( 262144, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.002407
Check: negative starting charge=(component2): -0.002407
Check: negative starting charge=(component1): -0.008476
Check: negative starting charge=(component2): -0.008476
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.241E-02 0.241E-02
negative rho (up, down): 0.848E-02 0.848E-02
Starting wfc are 4 atomic + 3 random wfc
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 7.82 secs
total cpu time spent up to now is 5.64 secs
per-process dynamical memory: 42.8 Mb
per-process dynamical memory: 42.7 Mb
Self-consistent Calculation
@ -137,84 +135,86 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 0.358E-02 0.165E-02
negative rho (up, down): 0.132E-01 0.777E-02
total cpu time spent up to now is 14.80 secs
total cpu time spent up to now is 11.23 secs
total energy = -41.24159702 Ry
Harris-Foulkes estimate = -41.12824147 Ry
estimated scf accuracy < 0.13263202 Ry
total energy = -41.24104773 Ry
Harris-Foulkes estimate = -41.12745959 Ry
estimated scf accuracy < 0.14541971 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.21E-03, avg # of iterations = 1.0
ethr = 2.42E-03, avg # of iterations = 1.0
negative rho (up, down): 0.431E-02 0.154E-02
negative rho (up, down): 0.160E-01 0.101E-01
total cpu time spent up to now is 20.44 secs
total cpu time spent up to now is 15.40 secs
total energy = -41.26471775 Ry
Harris-Foulkes estimate = -41.24603013 Ry
estimated scf accuracy < 0.01241895 Ry
total energy = -41.26479785 Ry
Harris-Foulkes estimate = -41.24595921 Ry
estimated scf accuracy < 0.01452853 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
absolute magnetization = 2.04 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-04, avg # of iterations = 3.0
ethr = 2.42E-04, avg # of iterations = 3.0
negative rho (up, down): 0.435E-02 0.148E-02
negative rho (up, down): 0.161E-01 0.986E-02
total cpu time spent up to now is 26.56 secs
total cpu time spent up to now is 20.11 secs
total energy = -41.26622794 Ry
Harris-Foulkes estimate = -41.26618618 Ry
estimated scf accuracy < 0.00036394 Ry
total energy = -41.26640218 Ry
Harris-Foulkes estimate = -41.26641896 Ry
estimated scf accuracy < 0.00035938 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.07E-06, avg # of iterations = 13.5
WARNING: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.99E-06, avg # of iterations = 17.5
negative rho (up, down): 0.443E-02 0.144E-02
negative rho (up, down): 0.164E-01 0.969E-02
total cpu time spent up to now is 34.84 secs
total cpu time spent up to now is 27.17 secs
total energy = -41.26637557 Ry
Harris-Foulkes estimate = -41.26632543 Ry
estimated scf accuracy < 0.00006609 Ry
total energy = -41.26653987 Ry
Harris-Foulkes estimate = -41.26651825 Ry
estimated scf accuracy < 0.00006603 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-06, avg # of iterations = 13.0
negative rho (up, down): 0.443E-02 0.143E-02
negative rho (up, down): 0.164E-01 0.964E-02
total cpu time spent up to now is 42.82 secs
total cpu time spent up to now is 33.45 secs
total energy = -41.26638095 Ry
Harris-Foulkes estimate = -41.26638695 Ry
estimated scf accuracy < 0.00000119 Ry
total energy = -41.26655015 Ry
Harris-Foulkes estimate = -41.26655078 Ry
estimated scf accuracy < 0.00000151 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-08, avg # of iterations = 2.0
ethr = 2.51E-08, avg # of iterations = 2.0
negative rho (up, down): 0.443E-02 0.143E-02
negative rho (up, down): 0.164E-01 0.964E-02
total cpu time spent up to now is 48.31 secs
total cpu time spent up to now is 37.70 secs
End of self-consistent calculation
@ -223,74 +223,74 @@
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-24.9688 -10.7092 -10.7042 -8.6405 -0.7895 1.6574 1.6631
-24.9915 -10.7229 -10.7227 -8.6368 -0.9592 1.5200 1.5214
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-21.3881 -7.3840 -6.3719 -6.3326 -0.6211 1.8510 1.9487
-21.3921 -7.4267 -6.3305 -6.3297 -0.7997 1.6835 1.7325
highest occupied, lowest unoccupied level (ev): -7.3840 -6.3719
highest occupied, lowest unoccupied level (ev): -7.4267 -6.3305
! total energy = -41.26637870 Ry
Harris-Foulkes estimate = -41.26638126 Ry
estimated scf accuracy < 0.00000048 Ry
! total energy = -41.26655068 Ry
Harris-Foulkes estimate = -41.26655059 Ry
estimated scf accuracy < 0.00000092 Ry
total all-electron energy = -1500.271245 Ry
total all-electron energy = -150.027297 Ry
The total energy is the sum of the following terms:
one-electron contribution = -38.88391765 Ry
hartree contribution = 20.09096635 Ry
xc contribution = -6.68850194 Ry
one-electron contribution = -38.87737848 Ry
hartree contribution = 21.07683017 Ry
xc contribution = -6.81990523 Ry
ewald contribution = -6.60220143 Ry
one-center paw contrib. = -9.18272402 Ry
one-center paw contrib. = -10.04389571 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
convergence has been achieved in 6 iterations
Writing output data file pwscf.save
PWSCF : 48.64s CPU time, 52.70s wall time
PWSCF : 0m37.95s CPU time, 1m 3.61s wall time
init_run : 7.28s CPU
electrons : 40.49s CPU
init_run : 5.09s CPU
electrons : 32.06s CPU
Called by init_run:
wfcinit : 0.62s CPU
potinit : 2.92s CPU
wfcinit : 0.60s CPU
potinit : 2.13s CPU
Called by electrons:
c_bands : 13.78s CPU ( 6 calls, 2.297 s avg)
sum_band : 6.36s CPU ( 6 calls, 1.059 s avg)
v_of_rho : 12.76s CPU ( 7 calls, 1.824 s avg)
newd : 2.80s CPU ( 7 calls, 0.401 s avg)
mix_rho : 1.94s CPU ( 6 calls, 0.323 s avg)
c_bands : 13.55s CPU ( 6 calls, 2.258 s avg)
sum_band : 4.29s CPU ( 6 calls, 0.715 s avg)
v_of_rho : 10.61s CPU ( 7 calls, 1.516 s avg)
newd : 1.86s CPU ( 7 calls, 0.265 s avg)
mix_rho : 1.04s CPU ( 6 calls, 0.173 s avg)
Called by c_bands:
init_us_2 : 0.23s CPU ( 26 calls, 0.009 s avg)
regterg : 13.45s CPU ( 12 calls, 1.121 s avg)
init_us_2 : 0.14s CPU ( 26 calls, 0.005 s avg)
regterg : 13.41s CPU ( 12 calls, 1.117 s avg)
Called by *egterg:
h_psi : 13.04s CPU ( 93 calls, 0.140 s avg)
s_psi : 0.07s CPU ( 93 calls, 0.001 s avg)
g_psi : 0.14s CPU ( 79 calls, 0.002 s avg)
rdiaghg : 0.05s CPU ( 91 calls, 0.001 s avg)
h_psi : 13.07s CPU ( 101 calls, 0.129 s avg)
s_psi : 0.08s CPU ( 101 calls, 0.001 s avg)
g_psi : 0.11s CPU ( 87 calls, 0.001 s avg)
rdiaghg : 0.02s CPU ( 99 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.06s CPU ( 93 calls, 0.001 s avg)
add_vuspsi : 0.06s CPU ( 101 calls, 0.001 s avg)
General routines
calbec : 0.09s CPU ( 105 calls, 0.001 s avg)
cft3s : 21.65s CPU ( 579 calls, 0.037 s avg)
calbec : 0.10s CPU ( 113 calls, 0.001 s avg)
cft3s : 21.17s CPU ( 595 calls, 0.036 s avg)
davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
Parallel routines
PAW routines
PAW_pot : 4.90s CPU ( 7 calls, 0.701 s avg)
PAW_ddot : 0.87s CPU ( 36 calls, 0.024 s avg)
PAW_pot : 2.08s CPU ( 7 calls, 0.297 s avg)
PAW_ddot : 0.15s CPU ( 36 calls, 0.004 s avg)

761
tests/paw-bfgs.ref
View File

File diff suppressed because it is too large Load Diff

172
tests/paw-vcbfgs.ref
View File

@ -1,6 +1,6 @@
Program PWSCF v.4.0cvs starts ...
Today is 4Apr2008 at 15:52:26
Today is 9Apr2008 at 16:30:54
Parallel version (MPI)
@ -121,9 +121,9 @@
Starting wfc are 8 atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 3.60 secs
total cpu time spent up to now is 2.57 secs
per-process dynamical memory: 6.2 Mb
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
@ -139,9 +139,9 @@
negative rho (up, down): 0.423E-01 0.000E+00
total cpu time spent up to now is 5.84 secs
total cpu time spent up to now is 3.90 secs
total energy = -328.22492423 Ry
total energy = -328.22492422 Ry
Harris-Foulkes estimate = -328.23352224 Ry
estimated scf accuracy < 0.03412303 Ry
@ -151,7 +151,7 @@
negative rho (up, down): 0.495E-01 0.000E+00
total cpu time spent up to now is 7.31 secs
total cpu time spent up to now is 4.64 secs
total energy = -328.22567609 Ry
Harris-Foulkes estimate = -328.22593424 Ry
@ -163,7 +163,7 @@
negative rho (up, down): 0.492E-01 0.000E+00
total cpu time spent up to now is 8.87 secs
total cpu time spent up to now is 5.44 secs
total energy = -328.22575878 Ry
Harris-Foulkes estimate = -328.22575471 Ry
@ -175,7 +175,7 @@
negative rho (up, down): 0.485E-01 0.000E+00
total cpu time spent up to now is 10.43 secs
total cpu time spent up to now is 6.35 secs
End of self-consistent calculation
@ -225,11 +225,11 @@
Harris-Foulkes estimate = -328.22576827 Ry
estimated scf accuracy < 0.00000012 Ry
total all-electron energy = -83959.905268 Ry
total all-electron energy = -8395.990527 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.65612184 Ry
one-electron contribution = 5.65612185 Ry
hartree contribution = 1.12497390 Ry
xc contribution = -32.35623139 Ry
ewald contribution = -16.22783282 Ry
@ -264,7 +264,7 @@
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -328.2257680513 Ry
enthalpy new = -328.2257680489 Ry
new trust radius = 0.2000000000 bohr
new conv_thr = 0.0000010000 Ry
@ -302,9 +302,9 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.499E-01 0.000E+00
extrapolated charge 8.81589, renormalised to 8.00000
total cpu time spent up to now is 16.43 secs
total cpu time spent up to now is 10.57 secs
per-process dynamical memory: 7.4 Mb
per-process dynamical memory: 7.3 Mb
Self-consistent Calculation
@ -314,7 +314,7 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.439E-01 0.000E+00
total cpu time spent up to now is 18.40 secs
total cpu time spent up to now is 11.79 secs
total energy = -328.22298139 Ry
Harris-Foulkes estimate = -328.65942329 Ry
@ -326,9 +326,9 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.438E-01 0.000E+00
total cpu time spent up to now is 20.16 secs
total cpu time spent up to now is 12.81 secs
total energy = -328.23112321 Ry
total energy = -328.23112320 Ry
Harris-Foulkes estimate = -328.23216435 Ry
estimated scf accuracy < 0.00351019 Ry
@ -338,10 +338,10 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.430E-01 0.000E+00
total cpu time spent up to now is 21.67 secs
total cpu time spent up to now is 13.58 secs
total energy = -328.23066391 Ry
Harris-Foulkes estimate = -328.23119719 Ry
Harris-Foulkes estimate = -328.23119718 Ry
estimated scf accuracy < 0.00108590 Ry
iteration # 4 ecut= 20.00 Ry beta=0.70
@ -350,7 +350,7 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.432E-01 0.000E+00
total cpu time spent up to now is 23.26 secs
total cpu time spent up to now is 14.38 secs
total energy = -328.23078268 Ry
Harris-Foulkes estimate = -328.23078519 Ry
@ -362,7 +362,7 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.434E-01 0.000E+00
total cpu time spent up to now is 24.79 secs
total cpu time spent up to now is 15.20 secs
End of self-consistent calculation
@ -408,11 +408,11 @@ Ge 0.250000000 0.250000000 0.250000000
the Fermi energy is 4.8574 ev
! total energy = -328.23078469 Ry
! total energy = -328.23078468 Ry
Harris-Foulkes estimate = -328.23078503 Ry
estimated scf accuracy < 0.00000050 Ry
total all-electron energy = -83959.955435 Ry
total all-electron energy = -8395.995543 Ry
The total energy is the sum of the following terms:
@ -449,19 +449,19 @@ Ge 0.250000000 0.250000000 0.250000000
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -328.2257680513 Ry
enthalpy new = -328.2307846852 Ry
enthalpy old = -328.2257680489 Ry
enthalpy new = -328.2307846830 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0322858204 bohr
new trust radius = 0.0322858182 bohr
new conv_thr = 0.0000001000 Ry
CELL_PARAMETERS (alat)
0.000000000 2.896004888 2.896004888
2.896004888 0.000000000 2.896004888
2.896004888 2.896004888 0.000000000
0.000000000 2.896004889 2.896004889
2.896004889 0.000000000 2.896004889
2.896004889 2.896004889 0.000000000
ATOMIC_POSITIONS (crystal)
Ge 0.000000000 0.000000000 0.000000000
@ -490,9 +490,9 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.432E-01 0.000E+00
extrapolated charge 7.85687, renormalised to 8.00000
total cpu time spent up to now is 30.83 secs
total cpu time spent up to now is 19.48 secs
per-process dynamical memory: 7.4 Mb
per-process dynamical memory: 7.3 Mb
Self-consistent Calculation
@ -502,9 +502,9 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.441E-01 0.000E+00
total cpu time spent up to now is 32.53 secs
total cpu time spent up to now is 20.41 secs
total energy = -328.23079726 Ry
total energy = -328.23079725 Ry
Harris-Foulkes estimate = -328.15530808 Ry
estimated scf accuracy < 0.00013270 Ry
@ -514,7 +514,7 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.442E-01 0.000E+00
total cpu time spent up to now is 34.25 secs
total cpu time spent up to now is 21.37 secs
total energy = -328.23105548 Ry
Harris-Foulkes estimate = -328.23108571 Ry
@ -526,7 +526,7 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.444E-01 0.000E+00
total cpu time spent up to now is 35.77 secs
total cpu time spent up to now is 22.12 secs
total energy = -328.23104570 Ry
Harris-Foulkes estimate = -328.23105798 Ry
@ -538,7 +538,7 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.443E-01 0.000E+00
total cpu time spent up to now is 37.39 secs
total cpu time spent up to now is 22.92 secs
total energy = -328.23104857 Ry
Harris-Foulkes estimate = -328.23104871 Ry
@ -550,7 +550,7 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.443E-01 0.000E+00
total cpu time spent up to now is 38.89 secs
total cpu time spent up to now is 23.72 secs
End of self-consistent calculation
@ -600,15 +600,15 @@ Ge 0.250000000 0.250000000 0.250000000
Harris-Foulkes estimate = -328.23104863 Ry
estimated scf accuracy < 0.00000002 Ry
total all-electron energy = -83959.958074 Ry
total all-electron energy = -8395.995807 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.96734485 Ry
one-electron contribution = 4.96734484 Ry
hartree contribution = 1.21239728 Ry
xc contribution = -32.26788854 Ry
ewald contribution = -15.74898432 Ry
one-center paw contrib. = -286.39395989 Ry
ewald contribution = -15.74898431 Ry
one-center paw contrib. = -286.39395988 Ry
smearing contrib. (-TS) = 0.00004200 Ry
convergence has been achieved in 5 iterations
@ -637,19 +637,19 @@ Ge 0.250000000 0.250000000 0.250000000
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -328.2307846852 Ry
enthalpy new = -328.2310486123 Ry
enthalpy old = -328.2307846830 Ry
enthalpy new = -328.2310486101 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0050477946 bohr
new trust radius = 0.0050477945 bohr
new conv_thr = 0.0000001000 Ry
CELL_PARAMETERS (alat)
0.000000000 2.893335939 2.893335939
2.893335939 0.000000000 2.893335939
2.893335939 2.893335939 0.000000000
0.000000000 2.893335940 2.893335940
2.893335940 0.000000000 2.893335940
2.893335940 2.893335940 0.000000000
ATOMIC_POSITIONS (crystal)
Ge 0.000000000 0.000000000 0.000000000
@ -678,9 +678,9 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.443E-01 0.000E+00
extrapolated charge 7.97785, renormalised to 8.00000
total cpu time spent up to now is 44.82 secs
total cpu time spent up to now is 28.03 secs
per-process dynamical memory: 7.4 Mb
per-process dynamical memory: 7.3 Mb
Self-consistent Calculation
@ -696,7 +696,7 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.444E-01 0.000E+00
total cpu time spent up to now is 46.95 secs
total cpu time spent up to now is 29.37 secs
total energy = -328.23104784 Ry
Harris-Foulkes estimate = -328.21929224 Ry
@ -708,7 +708,7 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.444E-01 0.000E+00
total cpu time spent up to now is 48.54 secs
total cpu time spent up to now is 30.23 secs
total energy = -328.23105388 Ry
Harris-Foulkes estimate = -328.23105461 Ry
@ -720,9 +720,9 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.445E-01 0.000E+00
total cpu time spent up to now is 50.02 secs
total cpu time spent up to now is 31.00 secs
total energy = -328.23105362 Ry
total energy = -328.23105361 Ry
Harris-Foulkes estimate = -328.23105394 Ry
estimated scf accuracy < 0.00000066 Ry
@ -732,7 +732,7 @@ Ge 0.250000000 0.250000000 0.250000000
negative rho (up, down): 0.445E-01 0.000E+00
total cpu time spent up to now is 51.45 secs
total cpu time spent up to now is 31.75 secs
End of self-consistent calculation
@ -782,12 +782,12 @@ Ge 0.250000000 0.250000000 0.250000000
Harris-Foulkes estimate = -328.23105369 Ry
estimated scf accuracy < 5.4E-09 Ry
total all-electron energy = -83959.958125 Ry
total all-electron energy = -8395.995812 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.98802064 Ry
hartree contribution = 1.20959654 Ry
one-electron contribution = 4.98802063 Ry
hartree contribution = 1.20959655 Ry
xc contribution = -32.27043777 Ry
ewald contribution = -15.76351192 Ry
one-center paw contrib. = -286.39476182 Ry
@ -820,12 +820,12 @@ Ge 0.250000000 0.250000000 0.250000000
End of BFGS Geometry Optimization
Final enthalpy = -328.2310536897 Ry
Final enthalpy = -328.2310536875 Ry
CELL_PARAMETERS (alat)
0.000000000 2.893335939 2.893335939
2.893335939 0.000000000 2.893335939
2.893335939 2.893335939 0.000000000
0.000000000 2.893335940 2.893335940
2.893335940 0.000000000 2.893335940
2.893335940 2.893335940 0.000000000
ATOMIC_POSITIONS (crystal)
Ge 0.000000000 0.000000000 0.000000000
@ -835,46 +835,46 @@ Ge 0.250000000 0.250000000 0.250000000
Writing output data file pwscf.save
PWSCF : 0m54.95s CPU time, 1m 0.72s wall time
PWSCF : 0m34.41s CPU time, 1m17.10s wall time
init_run : 3.00s CPU
electrons : 29.88s CPU ( 4 calls, 7.469 s avg)
update_pot : 7.28s CPU ( 3 calls, 2.428 s avg)
forces : 4.46s CPU ( 4 calls, 1.115 s avg)
stress : 9.12s CPU ( 4 calls, 2.281 s avg)
init_run : 1.98s CPU
electrons : 16.38s CPU ( 4 calls, 4.095 s avg)
update_pot : 4.81s CPU ( 3 calls, 1.604 s avg)
forces : 3.33s CPU ( 4 calls, 0.832 s avg)
stress : 6.30s CPU ( 4 calls, 1.575 s avg)
Called by init_run:
wfcinit : 0.20s CPU
potinit : 1.21s CPU
wfcinit : 0.14s CPU
potinit : 0.62s CPU
Called by electrons:
c_bands : 10.86s CPU ( 20 calls, 0.543 s avg)
sum_band : 3.25s CPU ( 20 calls, 0.163 s avg)
v_of_rho : 0.74s CPU ( 22 calls, 0.034 s avg)
newd : 0.70s CPU ( 22 calls, 0.032 s avg)
mix_rho : 1.28s CPU ( 20 calls, 0.064 s avg)
c_bands : 8.60s CPU ( 20 calls, 0.430 s avg)
sum_band : 1.80s CPU ( 20 calls, 0.090 s avg)
v_of_rho : 0.60s CPU ( 22 calls, 0.027 s avg)
newd : 0.31s CPU ( 22 calls, 0.014 s avg)
mix_rho : 0.37s CPU ( 20 calls, 0.019 s avg)
Called by c_bands:
init_us_2 : 0.43s CPU ( 490 calls, 0.001 s avg)
cegterg : 9.94s CPU ( 200 calls, 0.050 s avg)
init_us_2 : 0.25s CPU ( 490 calls, 0.001 s avg)
cegterg : 8.31s CPU ( 200 calls, 0.042 s avg)
Called by *egterg:
h_psi : 8.57s CPU ( 621 calls, 0.014 s avg)
s_psi : 0.23s CPU ( 621 calls, 0.000 s avg)
g_psi : 0.16s CPU ( 411 calls, 0.000 s avg)
cdiaghg : 0.23s CPU ( 561 calls, 0.000 s avg)
h_psi : 7.01s CPU ( 621 calls, 0.011 s avg)
s_psi : 0.18s CPU ( 621 calls, 0.000 s avg)
g_psi : 0.11s CPU ( 411 calls, 0.000 s avg)
cdiaghg : 0.29s CPU ( 561 calls, 0.001 s avg)
Called by h_psi:
add_vuspsi : 0.30s CPU ( 621 calls, 0.000 s avg)
add_vuspsi : 0.21s CPU ( 621 calls, 0.000 s avg)
General routines
calbec : 0.38s CPU ( 901 calls, 0.000 s avg)
cft3s : 8.24s CPU ( 10289 calls, 0.001 s avg)
davcio : 0.02s CPU ( 690 calls, 0.000 s avg)
calbec : 0.31s CPU ( 901 calls, 0.000 s avg)
cft3s : 7.62s CPU ( 10289 calls, 0.001 s avg)
davcio : 0.00s CPU ( 690 calls, 0.000 s avg)
Parallel routines
PAW routines
PAW_pot : 16.02s CPU ( 22 calls, 0.728 s avg)
PAW_ddot : 1.22s CPU ( 66 calls, 0.018 s avg)
PAW_symme : 0.04s CPU ( 21 calls, 0.002 s avg)
PAW_pot : 5.82s CPU ( 22 calls, 0.265 s avg)
PAW_ddot : 0.33s CPU ( 66 calls, 0.005 s avg)
PAW_symme : 0.00s CPU ( 21 calls, 0.000 s avg)