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Merge branch 'fixes' into 'develop' 

Fixes for DFT+Hubbard

See merge request QEF/q-e!1000
This commit is contained in:
giannozz 2020-07-08 19:05:00 +00:00
parent 94b92041ab 37f0c34ff4
commit c92d7ca2c7
15 changed files with 1605 additions and 67 deletions
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12
HP/src/hp_postproc.f90
View File

@ -86,27 +86,22 @@ SUBROUTINE hp_postproc
CALL atomic_dist()
!
! Average similar elements in chi0 and chi
write(6,*) 'here 1'
CALL average_similar_elements(chi0)
CALL average_similar_elements(chi)
!
! Reconstruct full chi0 and chi using symmetry
write(6,*) 'here 2'
CALL reconstruct_full_chi(chi0)
CALL reconstruct_full_chi(chi)
!
! Add a background correction if needed
write(6,*) 'here 3'
CALL background_correction(chi0, chi0bg)
CALL background_correction(chi, chibg)
!
! Invert the matrices chi0 and chi
write(6,*) 'here 4'
CALL invmat (nath_scbg, chi0bg, inv_chi0bg)
CALL invmat (nath_scbg, chibg, inv_chibg)
!
! Calculate Hubbard parameters and write them to file
write(6,*) 'here 5'
CALL calculate_Hubbard_parameters()
!
! Deallocate various arrays
@ -392,7 +387,8 @@ SUBROUTINE atomic_dist()
!
IF (lda_plus_u_kind.EQ.2) THEN
!
! Number of atoms in the 3x3x3 supercell
! Number of atoms in the supercell
! (2*sc_size+1) x (2*sc_size+1) x (2*sc_size+1)
dimn = num_uc * nat
!
ALLOCATE(found(dimn))
@ -756,6 +752,8 @@ SUBROUTINE calculate_Hubbard_parameters()
END SUBROUTINE calculate_Hubbard_parameters
SUBROUTINE write_Hubbard_V()
!
USE parameters, ONLY : sc_size
!
! Write information about the Hubbard_V parameters
! in the order of increase of interatomic distances.
@ -773,7 +771,7 @@ SUBROUTINE write_Hubbard_V()
OPEN(tempunit, file = tempfile, form = 'formatted', status = 'unknown')
!
WRITE(iunitU,'(/27x,"Hubbard V parameters:")')
WRITE(iunitU,'(22x,"(adapted for a 3x3x3 supercell)",/)')
WRITE(iunitU,'(22x,"(adapted for a supercell",1x,i1,"x",i1,"x",i1,")",/)') 2*sc_size+1, 2*sc_size+1, 2*sc_size+1
WRITE(iunitU,*) ' Atom 1 ', ' Atom 2 ', ' Distance (Bohr) ', ' Hubbard V (eV)'
WRITE(iunitU,*)
!

7
HP/src/hp_readin.f90
View File

@ -139,6 +139,7 @@ SUBROUTINE input_sanity()
USE cellmd, ONLY : lmovecell
USE noncollin_module, ONLY : i_cons, noncolin
USE mp_bands, ONLY : nbgrp
USE funct, ONLY : dft_is_meta, dft_is_hybrid
USE ldaU, ONLY : lda_plus_u, U_projection, lda_plus_u_kind, Hubbard_J0, &
is_hubbard_back, Hubbard_V
!
@ -217,6 +218,12 @@ SUBROUTINE input_sanity()
IF (tfixed_occ) CALL errore('hp_readin', &
& 'The HP code with arbitrary occupations not tested',1)
!
IF ( dft_is_meta() ) CALL errore('hp_readin',&
'The HP code with meta-GGA functionals is not yet available',1)
!
IF ( dft_is_hybrid() ) CALL errore('hp_readin',&
'The HP code with hybrid functionals is not yet available',1)
!
RETURN
!
END SUBROUTINE input_sanity

4
Modules/input_parameters.f90
View File

@ -30,7 +30,7 @@ MODULE input_parameters
!=----------------------------------------------------------------------------=!
!
USE kinds, ONLY : DP
USE parameters, ONLY : nsx, natx
USE parameters, ONLY : nsx, natx, sc_size
USE wannier_new,ONLY : wannier_data
!
IMPLICIT NONE
@ -403,7 +403,7 @@ MODULE input_parameters
REAL(DP) :: starting_ns_eigenvalue(lqmax,nspinx,nsx) = -1.0_DP
REAL(DP) :: hubbard_u(nsx) = 0.0_DP
REAL(DP) :: hubbard_u_back(nsx) = 0.0_DP
REAL(DP) :: hubbard_v(natx,27*natx,4) = 0.0_DP
REAL(DP) :: hubbard_v(natx,natx*(2*sc_size+1)**3,4) = 0.0_DP
REAL(DP) :: hubbard_j0(nsx) = 0.0_DP
REAL(DP) :: hubbard_j(3,nsx) = 0.0_DP
REAL(DP) :: hubbard_alpha(nsx) = 0.0_DP

5
Modules/parameters.f90
View File

@ -15,6 +15,9 @@ MODULE parameters
npk = 40000, &! max number of k-points
ntypx = 10, &! max number of different types of atom
nsx = ntypx, &! max number of atomic species (CP)
natx = 50 ! max number of atoms for DFT+U+V calculations
natx = 50, &! max number of atoms for DFT+U+V calculations
sc_size = 1 ! Defines the supercell in DFT+U+V as composed by the unit cells located
! by (n1,n2,n3) in primitive vectors base with -sc_size <= ni <= sc_size,
! (2*sc_size+1)**3 is the number of cells
END MODULE parameters

1
Modules/qexsd_init.f90
View File

@ -15,7 +15,6 @@ MODULE qexsd_init
!
!
USE kinds, ONLY : DP
USE parameters, ONLY : natx
!
USE qes_types_module
USE qes_reset_module, ONLY: qes_reset

17
PW/src/intersite_V.f90
View File

@ -18,8 +18,9 @@ SUBROUTINE alloc_neighborhood()
USE cell_base, ONLY : at, alat
USE kinds, ONLY : DP
USE constants, ONLY : rytoev
USE parameters, ONLY : sc_size
USE control_flags, ONLY : dfpt_hub
USE ldaU, ONLY : sc_size, num_uc, max_num_neighbors, neighood, &
USE ldaU, ONLY : num_uc, max_num_neighbors, neighood, &
at_sc, sc_at, Hubbard_V, is_hubbard, is_hubbard_back, &
dist_s, ityp_s, deallocate_at_center_type, eps_dist
!
@ -35,9 +36,6 @@ SUBROUTINE alloc_neighborhood()
!
CALL start_clock( 'alloc_neigh' )
!
! Number of cells in the supercell
num_uc = (2*sc_size+1)**3.0d0
!
! Number of atoms in the supercell
dimn = num_uc * nat
!
@ -537,7 +535,7 @@ SUBROUTINE symonpair (at1, at2, p_sym, rat1, rat2)
USE ions_base, ONLY : nat,ityp
USE cell_base, ONLY : bg
USE fft_base, ONLY : dfftp
USE ldaU, ONLY : atom_pos, at_sc, sc_at, sc_size
USE ldaU, ONLY : atom_pos, at_sc, sc_at, num_uc
USE kinds
USE io_global, ONLY : stdout
!
@ -549,15 +547,12 @@ SUBROUTINE symonpair (at1, at2, p_sym, rat1, rat2)
!
! Local variables
!
INTEGER :: i, j, at, dr(3), equiv_2, num_uc, dimn
INTEGER :: i, j, at, dr(3), equiv_2, dimn
! dr(1), dr(2), dr(3) = location of the unit cell where at2 goes after sym. operation
!
REAL(DP) :: diff, x2(3), r1(3), r2(3), dx(3), ss(3,3)
REAL(DP), PARAMETER :: eps = 5.d-6
!
! Number of cells in the supercell
num_uc = (2*sc_size+1)**3.0d0
!
! Number of atoms in the supercell
dimn = num_uc * nat
!
@ -727,7 +722,7 @@ SUBROUTINE phase_factor (ik)
USE klist, ONLY : xk
USE ions_base, ONLY : nat, ityp
USE cell_base, ONLY : at, tpiba
USE ldaU, ONLY : at_sc, ldim_u, neighood, phase_fac, sc_size
USE ldaU, ONLY : at_sc, ldim_u, neighood, phase_fac, num_uc
USE constants, ONLY : tpi
!
IMPLICIT NONE
@ -739,7 +734,7 @@ SUBROUTINE phase_factor (ik)
REAL(DP) :: angle, sum_j
!
! Number of atoms in the supercell
dimn = nat*(2*sc_size+1)**3
dimn = num_uc * nat
!
IF (.NOT.ALLOCATED(phase_fac)) ALLOCATE(phase_fac(dimn))
!

14
PW/src/ldaU.f90
View File

@ -14,7 +14,7 @@ MODULE ldaU
USE kinds, ONLY : DP
USE upf_params, ONLY : lqmax
! FIXME: lqmax should not be used (see starting_ns* below)
USE parameters, ONLY : ntypx, natx
USE parameters, ONLY : ntypx, natx, sc_size
USE basis, ONLY : natomwfc
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE control_flags, ONLY : dfpt_hub
@ -138,7 +138,7 @@ MODULE ldaU
! Inter atomic interaction should be cut off at some distance
! that is the reason of having so many unitcell information.
!
REAL(DP) :: Hubbard_V(natx,27*natx,4) ! ! 50*(3x3x3) = 1350
REAL(DP) :: Hubbard_V(natx,natx*(2*sc_size+1)**3,4)
!! The Hubbard_V(I,J,int_type) gives the interaction between atom I (in the unit cell)
!! with atom J (in the supercell).
!! If int_type=1, the interaction is between standard orbitals,
@ -147,11 +147,8 @@ MODULE ldaU
!! If int_type=4, the interaction is between background (on I) and standard (on J) orbitals.
!! Hubbard_V(I,J,4) is equal to Hubbard_V(J,I,2). It is useful
!! in cases where Hubbard_V(I,J,2) /= 0 but I is outside the unit cell, J inside.
INTEGER :: sc_size = 1
!! Defines the supercell as composed by the unit cells located by
!! (n1,n2,n3) in primitive vectors base with -sc_size <= ni <= sc_size
INTEGER :: num_uc
!! Number of unit cells in the supercell, =(2*sc_size+1)^3
!! Number of unit cells in the supercell = (2*sc_size+1)**3
INTEGER :: max_num_neighbors
!! the maximum number of neighbors
REAL(DP), ALLOCATABLE :: atom_pos(:,:)
@ -372,6 +369,9 @@ CONTAINS
!
! DFT+U+V (simplified)
!
! Number of cells in the supercell
num_uc = (2*sc_size+1)**3
!
! Setup atomic positions in the primitive basis coordinates
!
CALL alloc_atom_pos()
@ -455,7 +455,7 @@ CONTAINS
ALLOCATE ( v_nsg ( ldmx_tot, ldmx_tot, max_num_neighbors, nat, nspin ) )
ALLOCATE ( nsg ( ldmx_tot, ldmx_tot, max_num_neighbors, nat, nspin ) )
ALLOCATE ( nsgnew( ldmx_tot, ldmx_tot, max_num_neighbors, nat, nspin ) )
ALLOCATE ( phase_fac(nat*(2*sc_size+1)**3))
ALLOCATE ( phase_fac(nat*num_uc))
ALLOCATE ( ll(ldmx_tot, ntyp))
!
! ll is a label of all the Hubbard states telling the l of that states.

8
TDDFPT/Doc/INPUT_Lanczos.def
View File

@ -159,6 +159,14 @@ input_description -distribution {Quantum Espresso} -package turboTDDFPT -program
is used (no exchange and correlation).
}
}
var scissor -type REAL {
default {0.0}
info {
Scissor shift (in Rydberg units).
}
}
var charge_response -type INTEGER {
default {0}
info {

87
TDDFPT/Doc/INPUT_Lanczos.html
View File

@ -46,7 +46,7 @@
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
turbo_lanczos.x / turboTDDFPT / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
turbo_lanczos.x / turboTDDFPT / Quantum Espresso<span style="font-weight: normal;"> (version: 6.5)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@ -55,23 +55,23 @@
<blockquote>
<p><a href="#idm3">INTRODUCTION</a></p>
<p><a href="#idm4">&amp;lr_input</a></p>
<p><a href="#idm47653472863616">INTRODUCTION</a></p>
<p><a href="#idm47653472862480">&amp;lr_input</a></p>
<blockquote>
<a href="#idm6">title</a> | <a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm15">wfcdir</a> | <a href="#idm18">restart</a> | <a href="#idm21">restart_step</a> | <a href="#idm24">lr_verbosity</a> | <a href="#idm27">disk_io</a>
<a href="#idm47653472845344">title</a> | <a href="#idm47653472843552">prefix</a> | <a href="#idm47653472841680">outdir</a> | <a href="#idm47653472839792">wfcdir</a> | <a href="#idm47653472837904">restart</a> | <a href="#idm47653472835936">restart_step</a> | <a href="#idm47653472834048">lr_verbosity</a> | <a href="#idm47653472832208">disk_io</a>
</blockquote>
<p><a href="#idm30">&amp;lr_control</a></p>
<p><a href="#idm47653472829984">&amp;lr_control</a></p>
<blockquote>
<a href="#idm31">itermax</a> | <a href="#idm34">ipol</a> | <a href="#idm37">n_ipol</a> | <a href="#idm40">ltammd</a> | <a href="#idm43">no_hxc</a> | <a href="#idm46">lrpa</a> | <a href="#idm49">charge_response</a> | <a href="#idm52">pseudo_hermitian</a> | <a href="#idm55">d0psi_rs</a> | <a href="#idm58">lshift_d0psi</a>
<a href="#idm47653472829456">itermax</a> | <a href="#idm47653472827728">ipol</a> | <a href="#idm47653472825216">n_ipol</a> | <a href="#idm47653472823264">ltammd</a> | <a href="#idm47653472821424">no_hxc</a> | <a href="#idm47653472819504">lrpa</a> | <a href="#idm47653472817664">scissor</a> | <a href="#idm47653472815872">charge_response</a> | <a href="#idm47653472813904">pseudo_hermitian</a> | <a href="#idm47653472811968">d0psi_rs</a> | <a href="#idm47653472809856">lshift_d0psi</a>
</blockquote>
<p><a href="#idm61">&amp;lr_post</a></p>
<p><a href="#idm47653472807296">&amp;lr_post</a></p>
<blockquote>
<a href="#idm62">omeg</a> | <a href="#idm65">epsil</a> | <a href="#idm68">beta_gamma_z_prefix</a> | <a href="#idm71">w_T_npol</a> | <a href="#idm74">plot_type</a>
<a href="#idm47653472806768">omeg</a> | <a href="#idm47653472804912">epsil</a> | <a href="#idm47653472803104">beta_gamma_z_prefix</a> | <a href="#idm47653472801136">w_T_npol</a> | <a href="#idm47653472799216">plot_type</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<a name="idm47653472863616"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
Input data format: { } = optional, [ ] = it depends.
@ -100,13 +100,13 @@ Structure of the input data:
/ ]
</pre></blockquote>
</blockquote>
<a name="idm4"></a><a name="lr_input"></a><table border="0" width="100%" style="margin-bottom: 20;">
<a name="idm47653472862480"></a><a name="lr_input"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&amp;</span>lr_input</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<p><b> This namelist is always needed !
</b></p>
<a name="idm6"></a><a name="title"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472845344"></a><a name="title"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">title</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -120,7 +120,7 @@ Structure of the input data:
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm9"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472843552"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -137,7 +137,7 @@ same prefix.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm12"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472841680"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -153,7 +153,7 @@ include the files generated by ground state pw.x run.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm15"></a><a name="wfcdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472839792"></a><a name="wfcdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfcdir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -169,7 +169,7 @@ include the files generated by ground state pw.x run.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm18"></a><a name="restart"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472837904"></a><a name="restart"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">restart</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -189,7 +189,7 @@ previous runs.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm21"></a><a name="restart_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472835936"></a><a name="restart_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">restart_step</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -206,7 +206,7 @@ itermax Lanczos steps.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm24"></a><a name="lr_verbosity"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472834048"></a><a name="lr_verbosity"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lr_verbosity</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -222,7 +222,7 @@ written to standard output.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm27"></a><a name="disk_io"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472832208"></a><a name="disk_io"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">disk_io</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -241,11 +241,11 @@ the 'default' mode.
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></tbody></table></td></tr>
</table>
<a name="idm30"></a><a name="lr_control"></a><table border="0" width="100%" style="margin-bottom: 20;">
<a name="idm47653472829984"></a><a name="lr_control"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&amp;</span>lr_control</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm31"></a><a name="itermax"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472829456"></a><a name="itermax"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">itermax</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -260,7 +260,7 @@ Number of Lanczos iterations to be performed.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm34"></a><a name="ipol"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472827728"></a><a name="ipol"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ipol</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -280,7 +280,7 @@ tensor and the absorption coefficient are computed.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm37"></a><a name="n_ipol"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472825216"></a><a name="n_ipol"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_ipol</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -298,7 +298,7 @@ for a given polarization direction.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm40"></a><a name="ltammd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472823264"></a><a name="ltammd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ltammd</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -314,7 +314,7 @@ in constructing the Liouvillian.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm43"></a><a name="no_hxc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472821424"></a><a name="no_hxc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">no_hxc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -332,7 +332,7 @@ approximation.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm46"></a><a name="lrpa"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472819504"></a><a name="lrpa"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lrpa</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -348,7 +348,22 @@ is used (no exchange and correlation).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm49"></a><a name="charge_response"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472817664"></a><a name="scissor"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">scissor</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Scissor shift (in Rydberg units).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm47653472815872"></a><a name="charge_response"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">charge_response</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -366,7 +381,7 @@ presence of the card lr post mandatory.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm52"></a><a name="pseudo_hermitian"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472813904"></a><a name="pseudo_hermitian"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">pseudo_hermitian</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -384,7 +399,7 @@ is used (which is two times slower).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm55"></a><a name="d0psi_rs"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472811968"></a><a name="d0psi_rs"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">d0psi_rs</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -406,7 +421,7 @@ is allowed only if the system is finite.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm58"></a><a name="lshift_d0psi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472809856"></a><a name="lshift_d0psi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lshift_d0psi</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -435,11 +450,11 @@ centered wrt the center of the molecule.
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></tbody></table></td></tr>
</table>
<a name="idm61"></a><a name="lr_post"></a><table border="0" width="100%" style="margin-bottom: 20;">
<a name="idm47653472807296"></a><a name="lr_post"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&amp;</span>lr_post</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm62"></a><a name="omeg"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472806768"></a><a name="omeg"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">omeg</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -455,7 +470,7 @@ transition energy (in Rydberg units)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm65"></a><a name="epsil"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472804912"></a><a name="epsil"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">epsil</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -470,7 +485,7 @@ The broadening/damping term (in Rydberg units).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm68"></a><a name="beta_gamma_z_prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472803104"></a><a name="beta_gamma_z_prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">beta_gamma_z_prefix</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -488,7 +503,7 @@ parameter. The file outdir/beta gamma z prefix.beta gamma z.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm71"></a><a name="w_T_npol"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472801136"></a><a name="w_T_npol"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">w_T_npol</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -505,7 +520,7 @@ calculation. It must be set to 3 if in the previous calculation
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm74"></a><a name="plot_type"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47653472799216"></a><a name="plot_type"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">plot_type</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -530,7 +545,7 @@ the gaussian cube format.
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Fri Mar 01 17:57:32 CET 2019.
This file has been created by helpdoc utility on Tue Jul 07 15:40:01 CEST 2020.
</small>
</body>
</html>

12
TDDFPT/Doc/INPUT_Lanczos.txt
View File

@ -3,7 +3,7 @@
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: turbo_lanczos.x / turboTDDFPT / Quantum Espresso (version: 6.4)
Program: turbo_lanczos.x / turboTDDFPT / Quantum Espresso (version: 6.5)
------------------------------------------------------------------------
@ -184,6 +184,14 @@ NAMELIST: &lr_control
is used (no exchange and correlation).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: scissor
Type: REAL
Default: 0.0
Description: Scissor shift (in Rydberg units).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: charge_response
@ -301,4 +309,4 @@ NAMELIST: &lr_post
===END OF NAMELIST======================================================
This file has been created by helpdoc utility on Fri Mar 01 17:57:32 CET 2019
This file has been created by helpdoc utility on Tue Jul 07 15:40:01 CEST 2020

7
TDDFPT/Doc/INPUT_Lanczos.xml
View File

@ -161,6 +161,13 @@ When set to .true. the Random Phase Approximation
is used (no exchange and correlation).
</info>
</var>
<var name="scissor" type="REAL" >
<default> 0.0
</default>
<info>
Scissor shift (in Rydberg units).
</info>
</var>
<var name="charge_response" type="INTEGER" >
<default> 0
</default>

617
test-suite/pw_lda+U/benchmark.out.git.inp=lda+U+V_force_stress_ortho.in Normal file
View File

@ -0,0 +1,617 @@
Program PWSCF v.6.5 starts on 8Jul2020 at 14:21:19
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Reading input from lda+U+V_force_stress_ortho.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Reading Hubbard V parameters from the input...
file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
First shells distances (in Bohr):
shell: 1 0.000000
shell: 2 3.630748
shell: 3 3.659326
shell: 4 5.321586
shell: 5 5.344531
shell: 6 5.431796
shell: 7 6.458324
i j dist (Bohr) stan-stan stan-bac bac-bac bac-stan
1 1 0.00000000 V = 5.0000 0.0000 0.0000 0.0000
1 2 6.86479759 V = 0.3000 0.0000 0.0000 0.0000
2 1 6.86479759 V = 0.3000 0.0000 0.0000 0.0000
2 2 0.00000000 V = 1.0000 0.0000 0.0000 0.0000
3 3 0.00000000 V = 1.0000 0.0000 0.0000 0.0000
4 4 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 343 172 52 6256 2206 374
Max 344 173 53 6257 2207 375
Sum 1375 689 211 25025 8827 1497
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 360.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.283954 -0.163941 0.944719 )
a(2) = ( 0.000000 0.327882 0.944719 )
a(3) = ( -0.283954 -0.163941 0.944719 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.760847 -1.016626 0.352839 )
b(2) = ( 0.000000 2.033251 0.352839 )
b(3) = ( -1.760847 -1.016626 0.352839 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: df65536841c871d28055fcb0059894d0
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: f27e8aef0904343e863161fc6edd5707
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Co 17.00 59.00000 Co( 1.00)
O 6.00 16.00000 O ( 1.00)
Li 3.00 7.00000 Li( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Co tau( 1) = ( 0.0000000 -0.0000000 0.0028342 )
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7354309 )
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0987251 )
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4142438 )
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
k( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
k( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
Dense grid: 25025 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 8827 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 31.16 MB
Estimated total dynamical RAM > 124.66 MB
Check: negative core charge= -0.000095
Initial potential from superposition of free atoms
starting charge 31.99493, renormalised to 32.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_nsg ---
Atom: 1 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.700
1.000 0.000 0.000 0.000 0.000
0.700
0.000 1.000 0.000 0.000 0.000
0.700
0.000 0.000 1.000 0.000 0.000
0.700
0.000 0.000 0.000 1.000 0.000
0.700
0.000 0.000 0.000 0.000 1.000
occupation matrix before diagonalization:
0.700 0.000 0.000 0.000 0.000
0.000 0.700 0.000 0.000 0.000
0.000 0.000 0.700 0.000 0.000
0.000 0.000 0.000 0.700 0.000
0.000 0.000 0.000 0.000 0.700
Atom: 2 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.667
1.000 0.000 0.000
0.667
0.000 1.000 0.000
0.667
0.000 0.000 1.000
occupation matrix before diagonalization:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
Atom: 3 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.667
1.000 0.000 0.000
0.667
0.000 1.000 0.000
0.667
0.000 0.000 1.000
occupation matrix before diagonalization:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 1 Tr[ns(na)]= 7.0000000
atom 2 Tr[ns(na)]= 4.0000000
atom 3 Tr[ns(na)]= 4.0000000
--- exit write_nsg ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 20 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
--- enter write_nsg ---
Atom: 1 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.313
-0.000 0.687 0.417 0.308 0.508
0.313
-0.000 -0.417 0.687 0.508 -0.308
0.975
-0.000 -0.146 -0.576 0.780 0.197
0.975
-0.000 -0.576 0.146 -0.197 0.780
0.981
1.000 -0.000 -0.000 0.000 0.000
occupation matrix before diagonalization:
0.981 0.000 -0.000 0.000 0.000
0.000 0.547 0.000 -0.000 -0.316
-0.000 0.000 0.547 -0.316 0.000
0.000 -0.000 -0.316 0.741 -0.000
0.000 -0.316 0.000 -0.000 0.741
Atom: 2 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.874
-0.000 -0.971 -0.237
0.874
-0.000 -0.237 0.971
0.902
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.902 -0.000 0.000
-0.000 0.874 -0.000
0.000 -0.000 0.874
Atom: 3 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.875
-0.000 -0.972 -0.237
0.875
-0.000 -0.237 0.972
0.908
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.908 -0.000 0.000
-0.000 0.875 -0.000
0.000 -0.000 0.875
atom 1 Tr[ns(na)]= 7.1128082
atom 2 Tr[ns(na)]= 5.2999641
atom 3 Tr[ns(na)]= 5.3135965
--- exit write_nsg ---
total cpu time spent up to now is 1.4 secs
total energy = -372.77478835 Ry
estimated scf accuracy < 0.70879581 Ry
iteration # 2 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.21E-03, avg # of iterations = 5.5
total cpu time spent up to now is 1.6 secs
total energy = -372.53477939 Ry
estimated scf accuracy < 2.28614144 Ry
iteration # 3 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.21E-03, avg # of iterations = 5.0
total cpu time spent up to now is 1.8 secs
total energy = -372.98739425 Ry
estimated scf accuracy < 0.46505708 Ry
iteration # 4 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-03, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -372.97651500 Ry
estimated scf accuracy < 0.17155633 Ry
iteration # 5 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.36E-04, avg # of iterations = 5.0
total cpu time spent up to now is 2.2 secs
total energy = -373.01865215 Ry
estimated scf accuracy < 0.06172281 Ry
iteration # 6 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-04, avg # of iterations = 1.5
total cpu time spent up to now is 2.4 secs
total energy = -373.01774923 Ry
estimated scf accuracy < 0.02786316 Ry
iteration # 7 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.71E-05, avg # of iterations = 5.0
total cpu time spent up to now is 2.5 secs
total energy = -373.02246052 Ry
estimated scf accuracy < 0.00035619 Ry
iteration # 8 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-06, avg # of iterations = 4.5
total cpu time spent up to now is 2.7 secs
total energy = -373.02255361 Ry
estimated scf accuracy < 0.00012895 Ry
iteration # 9 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.03E-07, avg # of iterations = 6.8
total cpu time spent up to now is 2.9 secs
total energy = -373.02262680 Ry
estimated scf accuracy < 0.00010357 Ry
iteration # 10 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.24E-07, avg # of iterations = 5.5
total cpu time spent up to now is 3.1 secs
total energy = -373.02259684 Ry
estimated scf accuracy < 0.00056373 Ry
iteration # 11 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.24E-07, avg # of iterations = 4.8
total cpu time spent up to now is 3.3 secs
total energy = -373.02259916 Ry
estimated scf accuracy < 0.00012988 Ry
iteration # 12 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.24E-07, avg # of iterations = 1.8
total cpu time spent up to now is 3.5 secs
total energy = -373.02259983 Ry
estimated scf accuracy < 0.00005435 Ry
iteration # 13 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 4.8
total cpu time spent up to now is 3.7 secs
total energy = -373.02260450 Ry
estimated scf accuracy < 0.00000638 Ry
iteration # 14 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.99E-08, avg # of iterations = 4.2
total cpu time spent up to now is 3.9 secs
total energy = -373.02260819 Ry
estimated scf accuracy < 0.00000145 Ry
iteration # 15 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.54E-09, avg # of iterations = 6.2
total cpu time spent up to now is 4.1 secs
total energy = -373.02260795 Ry
estimated scf accuracy < 0.00000461 Ry
iteration # 16 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.54E-09, avg # of iterations = 1.8
total cpu time spent up to now is 4.2 secs
total energy = -373.02260745 Ry
estimated scf accuracy < 0.00000245 Ry
iteration # 17 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.54E-09, avg # of iterations = 4.5
total cpu time spent up to now is 4.4 secs
total energy = -373.02260801 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 18 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.00E-10, avg # of iterations = 1.2
total cpu time spent up to now is 4.6 secs
total energy = -373.02260796 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 19 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.17E-10, avg # of iterations = 1.8
total cpu time spent up to now is 4.7 secs
total energy = -373.02260795 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 20 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-10, avg # of iterations = 5.0
total cpu time spent up to now is 4.9 secs
total energy = -373.02260798 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 21 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.44E-11, avg # of iterations = 3.0
total cpu time spent up to now is 5.1 secs
End of self-consistent calculation
--- enter write_nsg ---
Atom: 1 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.353
0.000 -0.673 -0.433 -0.325 -0.504
0.353
0.000 0.433 -0.673 -0.504 0.325
0.990
-0.000 -0.141 -0.583 0.778 0.188
0.990
-0.000 -0.583 0.141 -0.188 0.778
0.991
1.000 -0.000 -0.000 0.000 0.000
occupation matrix before diagonalization:
0.991 0.000 0.000 0.000 0.000
0.000 0.582 0.000 -0.000 -0.306
0.000 0.000 0.582 -0.306 0.000
0.000 -0.000 -0.306 0.761 -0.000
0.000 -0.306 0.000 -0.000 0.761
Atom: 2 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.838
-0.000 -0.972 -0.237
0.838
-0.000 -0.237 0.972
0.871
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.871 -0.000 0.000
-0.000 0.838 -0.000
0.000 -0.000 0.838
Atom: 3 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.837
-0.000 -0.972 -0.237
0.837
-0.000 -0.237 0.972
0.878
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.878 -0.000 0.000
-0.000 0.837 -0.000
0.000 -0.000 0.837
atom 1 Tr[ns(na)]= 7.3554642
atom 2 Tr[ns(na)]= 5.0945861
atom 3 Tr[ns(na)]= 5.1035730
--- exit write_nsg ---
k = 0.0000 0.0000 0.0000 ( 1105 PWs) bands (ev):
-84.3672 -47.7986 -47.7986 -47.7008 -33.3376 -9.2025 -7.4370 2.9124
5.2708 5.2708 7.4903 7.4903 8.3112 8.4781 8.4781 8.5786
k = 0.8804 0.5083-0.1764 ( 1096 PWs) bands (ev):
-84.3586 -47.8667 -47.8093 -47.6862 -33.2972 -7.5529 -7.3668 2.7274
4.7805 4.8280 5.6425 6.8847 7.1697 7.8457 7.9981 8.4826
k = 0.8804-0.5083-0.3528 ( 1110 PWs) bands (ev):
-84.3588 -47.8591 -47.8117 -47.7034 -33.2982 -7.5647 -7.3414 2.6354
4.0141 5.6963 5.7819 6.8976 7.0192 7.8193 8.0267 8.4043
k = 0.0000 0.0000-0.5293 ( 1104 PWs) bands (ev):
-84.3652 -47.7933 -47.7933 -47.7080 -33.3355 -9.0684 -7.6609 3.7379
5.2959 5.2959 6.7926 7.5371 7.5371 8.3984 8.3984 8.8778
highest occupied level (ev): 8.8778
! total energy = -373.02260797 Ry
estimated scf accuracy < 9.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -250.95663856 Ry
hartree contribution = 141.16739475 Ry
xc contribution = -51.39440294 Ry
ewald contribution = -212.07317835 Ry
Hubbard energy = 0.23421712 Ry
convergence has been achieved in 21 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.02029471
atom 2 type 2 force = 0.00000000 0.00000000 0.06428177
atom 3 type 2 force = 0.00000000 0.00000000 -0.04854283
atom 4 type 3 force = 0.00000000 0.00000000 0.00455577
Total force = 0.083194 Total SCF correction = 0.000387
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -786.10
-0.00507224 0.00000000 0.00000000 -746.15 0.00 0.00
-0.00000000 -0.00507224 -0.00000000 -0.00 -746.15 -0.00
-0.00000000 -0.00000000 -0.00588690 -0.00 -0.00 -865.99
Writing output data file ./pwscf.save/
init_run : 0.44s CPU 0.45s WALL ( 1 calls)
electrons : 3.80s CPU 3.86s WALL ( 1 calls)
forces : 0.30s CPU 0.30s WALL ( 1 calls)
stress : 0.38s CPU 0.38s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
hinit0 : 0.28s CPU 0.28s WALL ( 1 calls)
Called by electrons:
c_bands : 1.90s CPU 1.95s WALL ( 21 calls)
sum_band : 0.91s CPU 0.93s WALL ( 21 calls)
v_of_rho : 0.51s CPU 0.51s WALL ( 22 calls)
newd : 0.42s CPU 0.43s WALL ( 22 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 21 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 192 calls)
cegterg : 1.84s CPU 1.89s WALL ( 84 calls)
Called by *egterg:
cdiaghg : 0.10s CPU 0.11s WALL ( 411 calls)
h_psi : 1.71s CPU 1.74s WALL ( 415 calls)
s_psi : 0.00s CPU 0.02s WALL ( 435 calls)
g_psi : 0.00s CPU 0.00s WALL ( 327 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.02s WALL ( 415 calls)
vloc_psi : 1.65s CPU 1.67s WALL ( 415 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 415 calls)
vhpsi : 0.03s CPU 0.04s WALL ( 415 calls)
General routines
calbec : 0.11s CPU 0.13s WALL ( 5306 calls)
fft : 0.27s CPU 0.24s WALL ( 309 calls)
ffts : 0.02s CPU 0.01s WALL ( 43 calls)
fftw : 1.77s CPU 1.79s WALL ( 8792 calls)
interpolate : 0.02s CPU 0.03s WALL ( 22 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatt_xy : 0.42s CPU 0.38s WALL ( 9144 calls)
fft_scatt_yz : 0.24s CPU 0.26s WALL ( 9144 calls)
Hubbard U routines
new_nsg : 0.01s CPU 0.01s WALL ( 21 calls)
alloc_neigh : 0.00s CPU 0.00s WALL ( 1 calls)
vhpsi : 0.03s CPU 0.04s WALL ( 415 calls)
force_hub : 0.16s CPU 0.16s WALL ( 1 calls)
stres_hub : 0.08s CPU 0.08s WALL ( 1 calls)
PWSCF : 5.72s CPU 5.80s WALL
This run was terminated on: 14:21:25 8Jul2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

807
test-suite/pw_lda+U/benchmark.out.git.inp=lda+U_force_stress_ortho.in Normal file
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@ -0,0 +1,807 @@
Program PWSCF v.6.5 starts on 8Jul2020 at 10:45: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Reading input from lda+U_force_stress_ortho.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Message from routine volume:
axis vectors are left-handed
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 265 134 40 4313 1527 268
Max 266 135 41 4315 1528 271
Sum 1061 539 163 17255 6111 1081
bravais-lattice index = 0
lattice parameter (alat) = 8.1900 a.u.
unit-cell volume = 274.6766 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 28.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 0.500000 1.000000 )
a(2) = ( 0.500000 1.000000 0.500000 )
a(3) = ( 1.000000 0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.500000 -0.500000 1.500000 )
b(2) = ( -0.500000 1.500000 -0.500000 )
b(3) = ( 1.500000 -0.500000 -0.500000 )
PseudoPot. # 1 for O read from file:
/scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/O.pz-rrkjus.UPF
MD5 check sum: b574877712b4ae31214c077877edcb7d
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Fe read from file:
/scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Fe read from file:
/scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O1 6.00 1.00000 O ( 1.00)
Fe1 8.00 1.00000 Fe( 1.00)
Fe2 8.00 1.00000 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
O1 0.000
Fe1 0.500
Fe2 -0.500
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Fe1 2 4.3000 0.0000 0.0000 0.0000
Fe2 2 4.3000 0.0000 0.0000 0.0000
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 )
3 Fe1 tau( 3) = ( 0.0500000 0.0500000 0.0500000 )
4 Fe2 tau( 4) = ( 0.9500000 0.9500000 0.9500000 )
number of k points= 4 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 6111 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 24.82 MB
Estimated total dynamical RAM > 99.29 MB
Check: negative core charge= -0.000004
Generating pointlists ...
new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 1
new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 2
new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 3
Initial potential from superposition of free atoms
starting charge 27.99905, renormalised to 28.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 2) = 4.30000000
U( 3) = 4.30000000
atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
spin 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
spin 2
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atomic mag. moment = 4.00000
atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000
spin 1
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
spin 2
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atomic mag. moment = -4.00000
N of occupied +U levels = 12.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 20 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
--- enter write_ns ---
LDA+U parameters:
U( 2) = 4.30000000
U( 3) = 4.30000000
atom 3 Tr[ns(na)] (up, down, total) = 4.91768 0.92174 5.83941
spin 1
eigenvalues:
0.977 0.977 0.987 0.987 0.991
eigenvectors:
0.005 0.000 0.152 0.843 0.000
0.279 0.384 0.001 0.002 0.333
0.074 0.589 0.003 0.000 0.333
0.000 0.005 0.843 0.152 0.000
0.641 0.022 0.001 0.003 0.333
occupations:
0.987 -0.000 -0.000 0.000 -0.001
-0.000 0.981 0.005 -0.001 -0.005
-0.000 0.005 0.981 0.001 -0.005
0.000 -0.001 0.001 0.987 -0.000
-0.001 -0.005 -0.005 -0.000 0.981
spin 2
eigenvalues:
0.085 0.085 0.144 0.304 0.304
eigenvectors:
0.136 0.864 0.000 0.001 0.000
0.000 0.000 0.333 0.146 0.521
0.000 0.000 0.333 0.188 0.478
0.864 0.136 0.000 0.000 0.001
0.000 0.000 0.333 0.665 0.001
occupations:
0.085 0.002 0.002 0.000 0.004
0.002 0.250 -0.053 0.004 0.053
0.002 -0.053 0.250 -0.004 0.053
0.000 0.004 -0.004 0.085 -0.000
0.004 0.053 0.053 -0.000 0.250
atomic mag. moment = 3.99594
atom 4 Tr[ns(na)] (up, down, total) = 0.91376 4.91866 5.83241
spin 1
eigenvalues:
0.085 0.085 0.141 0.301 0.301
eigenvectors:
0.097 0.903 0.000 0.000 0.000
0.000 0.000 0.333 0.159 0.507
0.000 0.000 0.333 0.174 0.492
0.903 0.097 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.000
occupations:
0.085 0.001 0.001 0.000 0.003
0.001 0.248 -0.053 0.002 0.053
0.001 -0.053 0.248 -0.002 0.053
0.000 0.002 -0.002 0.085 -0.000
0.003 0.053 0.053 -0.000 0.248
spin 2
eigenvalues:
0.977 0.977 0.987 0.987 0.991
eigenvectors:
0.004 0.000 0.130 0.866 0.000
0.290 0.373 0.001 0.002 0.333
0.068 0.596 0.003 0.000 0.333
0.000 0.004 0.866 0.130 0.000
0.638 0.026 0.000 0.003 0.333
occupations:
0.987 -0.000 -0.000 0.000 -0.001
-0.000 0.982 0.005 -0.000 -0.005
-0.000 0.005 0.982 0.000 -0.005
0.000 -0.000 0.000 0.987 -0.000
-0.001 -0.005 -0.005 -0.000 0.982
atomic mag. moment = -4.00490
N of occupied +U levels = 11.671826
--- exit write_ns ---
Modify starting ns matrices according to input values
--- enter write_ns ---
LDA+U parameters:
U( 2) = 4.30000000
U( 3) = 4.30000000
atom 3 Tr[ns(na)] (up, down, total) = 4.91768 1.77812 6.69579
spin 1
eigenvalues:
0.977 0.977 0.987 0.987 0.991
eigenvectors:
0.005 0.000 0.197 0.797 0.000
0.328 0.335 0.001 0.002 0.333
0.046 0.617 0.003 0.000 0.333
0.000 0.005 0.797 0.197 0.000
0.620 0.043 0.001 0.003 0.333
occupations:
0.987 -0.000 -0.000 0.000 -0.001
-0.000 0.981 0.005 -0.001 -0.005
-0.000 0.005 0.981 0.001 -0.005
0.000 -0.001 0.001 0.987 -0.000
-0.001 -0.005 -0.005 -0.000 0.981
spin 2
eigenvalues:
0.085 0.085 0.304 0.304 1.000
eigenvectors:
0.114 0.885 0.001 0.000 0.000
0.000 0.000 0.099 0.567 0.333
0.000 0.000 0.245 0.421 0.333
0.885 0.114 0.000 0.001 0.000
0.000 0.000 0.655 0.011 0.333
occupations:
0.085 0.002 0.002 0.000 0.004
0.002 0.536 0.232 0.004 -0.232
0.002 0.232 0.536 -0.004 -0.232
0.000 0.004 -0.004 0.085 -0.000
0.004 -0.232 -0.232 -0.000 0.536
atomic mag. moment = 3.13956
atom 4 Tr[ns(na)] (up, down, total) = 1.77259 4.91866 6.69125
spin 1
eigenvalues:
0.085 0.085 0.301 0.301 1.000
eigenvectors:
0.156 0.844 0.000 0.000 0.000
0.000 0.000 0.167 0.500 0.333
0.000 0.000 0.167 0.500 0.333
0.844 0.156 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.333
occupations:
0.085 0.001 0.001 0.000 0.003
0.001 0.534 0.233 0.002 -0.233
0.001 0.233 0.534 -0.002 -0.233
0.000 0.002 -0.002 0.085 -0.000
0.003 -0.233 -0.233 -0.000 0.534
spin 2
eigenvalues:
0.977 0.977 0.987 0.987 0.991
eigenvectors:
0.004 0.000 0.143 0.852 0.000
0.292 0.372 0.001 0.002 0.333
0.067 0.597 0.003 0.000 0.333
0.000 0.004 0.852 0.143 0.000
0.637 0.027 0.000 0.002 0.333
occupations:
0.987 -0.000 -0.000 0.000 -0.001
-0.000 0.982 0.005 -0.000 -0.005
-0.000 0.005 0.982 0.000 -0.005
0.000 -0.000 0.000 0.987 -0.000
-0.001 -0.005 -0.005 -0.000 0.982
atomic mag. moment = -3.14607
N of occupied +U levels = 13.387039
--- exit write_ns ---
total cpu time spent up to now is 1.1 secs
total energy = -174.25336252 Ry
estimated scf accuracy < 2.46087344 Ry
total magnetization = -0.01 Bohr mag/cell
absolute magnetization = 8.16 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 8.79E-03, avg # of iterations = 1.2
total cpu time spent up to now is 1.3 secs
total energy = -174.34608135 Ry
estimated scf accuracy < 0.30209626 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.14 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.08E-03, avg # of iterations = 4.0
total cpu time spent up to now is 1.5 secs
total energy = -174.38246788 Ry
estimated scf accuracy < 0.12085779 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 6.98 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 4.32E-04, avg # of iterations = 1.5
total cpu time spent up to now is 1.7 secs
total energy = -174.39389637 Ry
estimated scf accuracy < 0.05579253 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.05 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.99E-04, avg # of iterations = 1.2
total cpu time spent up to now is 1.9 secs
total energy = -174.39780330 Ry
estimated scf accuracy < 0.01552682 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.03 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 5.55E-05, avg # of iterations = 2.5
total cpu time spent up to now is 2.1 secs
total energy = -174.40032079 Ry
estimated scf accuracy < 0.00126852 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 6.99 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 4.53E-06, avg # of iterations = 4.2
total cpu time spent up to now is 2.3 secs
total energy = -174.40051494 Ry
estimated scf accuracy < 0.00046555 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.01 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.66E-06, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total energy = -174.40060924 Ry
estimated scf accuracy < 0.00002263 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.00 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 8.08E-08, avg # of iterations = 5.8
total cpu time spent up to now is 2.8 secs
total energy = -174.40063939 Ry
estimated scf accuracy < 0.00001982 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.00 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 7.08E-08, avg # of iterations = 1.6
total cpu time spent up to now is 3.0 secs
total energy = -174.40064545 Ry
estimated scf accuracy < 0.00000528 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.00 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.89E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total energy = -174.40064877 Ry
estimated scf accuracy < 0.00000127 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.00 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 4.55E-09, avg # of iterations = 2.4
total cpu time spent up to now is 3.4 secs
total energy = -174.40065058 Ry
estimated scf accuracy < 0.00000011 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.00 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 3.84E-10, avg # of iterations = 5.4
total cpu time spent up to now is 3.7 secs
total energy = -174.40065166 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.00 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.74E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total energy = -174.40065227 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.00 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.18E-10, avg # of iterations = 2.0
total cpu time spent up to now is 4.0 secs
total energy = -174.40065267 Ry
estimated scf accuracy < 1.4E-09 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.00 Bohr mag/cell
iteration # 16 ecut= 30.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 5.17E-12, avg # of iterations = 5.8
Magnetic moment per site:
atom: 1 charge: 5.2583 magn: -0.0000 constr: 0.0000
atom: 2 charge: 5.5864 magn: 0.0000 constr: 0.0000
atom: 3 charge: 5.3910 magn: 3.0947 constr: 0.0000
atom: 4 charge: 5.3910 magn: -3.0947 constr: 0.0000
total cpu time spent up to now is 4.3 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 2) = 4.30000000
U( 3) = 4.30000000
atom 3 Tr[ns(na)] (up, down, total) = 4.91996 1.54899 6.46895
spin 1
eigenvalues:
0.980 0.984 0.984 0.987 0.987
eigenvectors:
0.000 0.147 0.384 0.237 0.232
0.333 0.070 0.243 0.329 0.025
0.333 0.312 0.000 0.023 0.331
0.000 0.384 0.147 0.232 0.237
0.333 0.087 0.226 0.179 0.175
occupations:
0.985 0.001 0.001 0.000 0.001
0.001 0.983 -0.002 0.001 0.002
0.001 -0.002 0.983 -0.001 0.002
0.000 0.001 -0.001 0.985 -0.000
0.001 0.002 0.002 -0.000 0.983
spin 2
eigenvalues:
0.072 0.072 0.210 0.210 0.984
eigenvectors:
0.028 0.004 0.007 0.962 0.000
0.021 0.624 0.014 0.007 0.333
0.373 0.272 0.017 0.004 0.333
0.004 0.028 0.962 0.007 0.000
0.574 0.072 0.000 0.021 0.333
occupations:
0.206 0.010 0.010 0.000 0.020
0.010 0.379 0.302 0.017 -0.302
0.010 0.302 0.379 -0.017 -0.302
0.000 0.017 -0.017 0.206 -0.000
0.020 -0.302 -0.302 -0.000 0.379
atomic mag. moment = 3.37097
atom 4 Tr[ns(na)] (up, down, total) = 1.54899 4.91996 6.46895
spin 1
eigenvalues:
0.072 0.072 0.210 0.210 0.984
eigenvectors:
0.021 0.011 0.012 0.957 0.000
0.007 0.639 0.014 0.007 0.333
0.538 0.107 0.018 0.003 0.333
0.011 0.021 0.957 0.012 0.000
0.423 0.222 0.000 0.021 0.333
occupations:
0.206 0.010 0.010 0.000 0.020
0.010 0.379 0.302 0.017 -0.302
0.010 0.302 0.379 -0.017 -0.302
0.000 0.017 -0.017 0.206 -0.000
0.020 -0.302 -0.302 -0.000 0.379
spin 2
eigenvalues:
0.980 0.984 0.984 0.987 0.987
eigenvectors:
0.000 0.197 0.334 0.246 0.223
0.333 0.046 0.267 0.326 0.028
0.333 0.307 0.005 0.020 0.335
0.000 0.334 0.197 0.223 0.246
0.333 0.116 0.197 0.186 0.168
occupations:
0.985 0.001 0.001 0.000 0.001
0.001 0.983 -0.002 0.001 0.002
0.001 -0.002 0.983 -0.001 0.002
0.000 0.001 -0.001 0.985 -0.000
0.001 0.002 0.002 -0.000 0.983
atomic mag. moment = -3.37097
N of occupied +U levels = 12.937897
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-11.0661 -5.9066 1.0534 1.5328 1.5328 4.4275 4.4275 6.9075
6.9354 6.9354 7.9727 9.1448 9.9429 9.9429 10.8139 12.0250
12.0250 13.2210 13.2210 15.9960
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-10.5308 -5.3897 0.7269 1.9735 2.8034 4.5952 4.8516 4.9594
5.7400 6.5408 7.0079 8.3559 8.9442 9.6564 11.7982 12.1825
12.6516 13.2600 17.0417 17.2588
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-10.5253 -5.3695 0.5683 1.9752 2.8370 4.5923 4.8488 4.9897
5.6930 6.5865 7.1947 8.5196 9.1308 9.5014 11.8108 12.2373
12.9075 13.3665 15.5007 16.6991
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-11.0330 -6.0188 1.5516 1.5516 1.6552 4.4379 4.4379 6.2110
6.7769 6.7769 7.0681 8.9395 10.1958 10.1958 12.0112 12.0112
13.0384 13.0384 13.1550 14.8552
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-11.0661 -5.9067 1.0534 1.5328 1.5328 4.4275 4.4275 6.9076
6.9354 6.9354 7.9727 9.1448 9.9428 9.9428 10.8139 12.0250
12.0250 13.2210 13.2210 15.9960
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-10.5308 -5.3897 0.7269 1.9735 2.8034 4.5952 4.8516 4.9594
5.7400 6.5408 7.0079 8.3559 8.9442 9.6564 11.7982 12.1825
12.6516 13.2600 17.0417 17.2588
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-10.5253 -5.3695 0.5683 1.9752 2.8370 4.5923 4.8488 4.9897
5.6930 6.5865 7.1947 8.5196 9.1308 9.5014 11.8108 12.2373
12.9075 13.3665 15.5007 16.6991
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-11.0330 -6.0189 1.5516 1.5516 1.6552 4.4379 4.4379 6.2110
6.7770 6.7770 7.0681 8.9395 10.1958 10.1958 12.0112 12.0112
13.0384 13.0384 13.1550 14.8552
the Fermi energy is 10.5144 ev
! total energy = -174.40065338 Ry
estimated scf accuracy < 7.3E-10 Ry
smearing contrib. (-TS) = -0.00001142 Ry
internal energy E=F+TS = -174.40064196 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -11.06729260 Ry
hartree contribution = 33.33689414 Ry
xc contribution = -65.93141505 Ry
ewald contribution = -130.91621185 Ry
Hubbard energy = 0.17738340 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.00 Bohr mag/cell
convergence has been achieved in 16 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000010 -0.00000010 -0.00000010
atom 2 type 1 force = -0.00000074 -0.00000074 -0.00000074
atom 3 type 2 force = -0.15027056 -0.15027056 -0.15027056
atom 4 type 3 force = 0.15027141 0.15027141 0.15027141
Total force = 0.368087 Total SCF correction = 0.000100
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 27.25
0.00018521 -0.00079329 -0.00079329 27.25 -116.70 -116.70
-0.00079329 0.00018521 -0.00079329 -116.70 27.25 -116.70
-0.00079329 -0.00079329 0.00018521 -116.70 -116.70 27.25
Writing output data file ./pwscf.save/
init_run : 0.34s CPU 0.37s WALL ( 1 calls)
electrons : 3.41s CPU 3.49s WALL ( 1 calls)
forces : 0.16s CPU 0.16s WALL ( 1 calls)
stress : 0.31s CPU 0.32s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.08s CPU 0.10s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.20s CPU 0.21s WALL ( 1 calls)
Called by electrons:
c_bands : 1.94s CPU 2.00s WALL ( 16 calls)
sum_band : 1.01s CPU 1.03s WALL ( 16 calls)
v_of_rho : 0.10s CPU 0.10s WALL ( 17 calls)
newd : 0.31s CPU 0.31s WALL ( 17 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.03s WALL ( 304 calls)
cegterg : 1.84s CPU 1.91s WALL ( 128 calls)
Called by *egterg:
cdiaghg : 0.21s CPU 0.19s WALL ( 487 calls)
h_psi : 1.60s CPU 1.67s WALL ( 495 calls)
s_psi : 0.02s CPU 0.02s WALL ( 535 calls)
g_psi : 0.00s CPU 0.01s WALL ( 359 calls)
Called by h_psi:
h_psi:calbec : 0.04s CPU 0.03s WALL ( 495 calls)
vloc_psi : 1.53s CPU 1.60s WALL ( 495 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 495 calls)
vhpsi : 0.01s CPU 0.02s WALL ( 495 calls)
General routines
calbec : 0.20s CPU 0.14s WALL ( 5254 calls)
fft : 0.09s CPU 0.10s WALL ( 191 calls)
ffts : 0.02s CPU 0.01s WALL ( 66 calls)
fftw : 1.63s CPU 1.73s WALL ( 15876 calls)
interpolate : 0.02s CPU 0.02s WALL ( 34 calls)
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
Parallel routines
fft_scatt_xy : 0.24s CPU 0.27s WALL ( 16133 calls)
fft_scatt_yz : 0.30s CPU 0.30s WALL ( 16133 calls)
Hubbard U routines
new_ns : 0.01s CPU 0.01s WALL ( 16 calls)
new_ns : 0.01s CPU 0.01s WALL ( 16 calls)
vhpsi : 0.01s CPU 0.02s WALL ( 495 calls)
force_hub : 0.10s CPU 0.10s WALL ( 1 calls)
stres_hub : 0.13s CPU 0.14s WALL ( 1 calls)
PWSCF : 4.72s CPU 4.83s WALL
This run was terminated on: 10:45:10 8Jul2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

36
test-suite/pw_lda+U/lda+U+V_force_stress_ortho.in Normal file
View File

@ -0,0 +1,36 @@
&control
calculation ='scf'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 5,
celldm(1) = 9.3705,
celldm(4) = 0.83874,
nat = 4,
ntyp = 3,
ecutwfc = 45.0
ecutrho = 360.0
lda_plus_u = .true.,
lda_plus_u_kind = 2,
U_projection_type = 'ortho-atomic',
Hubbard_V(1,1,1) = 5.0
Hubbard_V(2,2,1) = 1.0
Hubbard_V(3,3,1) = 1.0
Hubbard_V(1,2,1) = 0.3
/
&electrons
conv_thr = 1.d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Co 59.0 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
O 16.0 O.pbesol-n-rrkjus_psl.0.1.UPF
Li 7.0 Li.pbesol-s-rrkjus_psl.0.2.1.UPF
ATOMIC_POSITIONS {crystal}
Co 0.0010000000 0.0010000000 0.0010000000
O 0.2594885000 0.2594885000 0.2594885000
O 0.7405115000 0.7405115000 0.7405115000
Li 0.4990000000 0.4990000000 0.4990000000
K_POINTS {automatic}
2 2 2 0 0 0

38
test-suite/pw_lda+U/lda+U_force_stress_ortho.in Normal file
View File

@ -0,0 +1,38 @@
&control
calculation = 'scf'
tprnfor=.true.
tstress=.true.
/
&system
ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3,
ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
starting_magnetization(2)= 0.5,
starting_magnetization(3)=-0.5,
occupations='smearing', smearing='gauss', degauss=0.01,
nspin=2,
lda_plus_u=.true. Hubbard_U(2)=4.3, Hubbard_U(3)=4.3,
U_projection_type = 'ortho-atomic',
starting_ns_eigenvalue(3,2,2) = 1.d0
starting_ns_eigenvalue(3,1,3) = 1.d0
/
&electrons
mixing_mode = 'plain'
mixing_beta = 0.2
conv_thr = 1.0d-9
mixing_fixed_ns = 0
/
CELL_PARAMETERS {alat}
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
O1 1. O.pz-rrkjus.UPF
Fe1 1. Fe.pz-nd-rrkjus.UPF
Fe2 1. Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
O1 0.25 0.25 0.25
O1 0.75 0.75 0.75
Fe1 0.025 0.025 0.025
Fe2 0.475 0.475 0.475
K_POINTS {automatic}
2 2 2 0 0 0