mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'fix_dfpt_plus_u' into 'develop'
Minor changes in DFPT+U See merge request QEF/q-e!204
This commit is contained in:
giannozz
commit
6203ebdd19
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2010 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
@ -62,4 +62,4 @@ FUNCTION set_hubbard_l( psd ) RESULT( hubbard_l )
|
|||
!
|
||||
RETURN
|
||||
!
|
||||
END FUNCTION set_Hubbard_l
|
||||
END FUNCTION set_hubbard_l
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2010 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
@ -70,10 +70,10 @@ FUNCTION set_hubbard_n( psd ) RESULT( hubbard_n )
|
|||
!
|
||||
WRITE( stdout, '(/,"psd = ",A,/)' ) psd
|
||||
!
|
||||
CALL errore( 'set_hubbard_l', 'pseudopotential not yet inserted', 1 )
|
||||
CALL errore( 'set_hubbard_n', 'pseudopotential not yet inserted', 1 )
|
||||
!
|
||||
END SELECT
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END FUNCTION set_Hubbard_n
|
||||
END FUNCTION set_hubbard_n
|
||||
|
|
|
|||
|
|
@ -141,6 +141,11 @@ SUBROUTINE dynmat_hub_bare
|
|||
WRITE(stdout,'(/5x,"Calculating the d2ns_bare matrix. It might take a while!")')
|
||||
!
|
||||
DO ik = 1, nksq
|
||||
!
|
||||
! Print information about how much the calculation has advanced
|
||||
! because it may take really long...
|
||||
!
|
||||
WRITE(stdout,'(5x,"k point #",1x,i5,3x,"out of",1x,i5)') ik, nksq
|
||||
!
|
||||
ikk = ikks(ik)
|
||||
ikq = ikqs(ik)
|
||||
|
|
@ -336,12 +341,6 @@ SUBROUTINE dynmat_hub_bare
|
|||
!
|
||||
ENDDO ! na
|
||||
!
|
||||
! Print information about how much the calculation has advanced
|
||||
! because it may take really long...
|
||||
!
|
||||
!WRITE(stdout,'(4x,i4,1x,"%")') INT(ik*100/nksq)
|
||||
WRITE(stdout,'(5x,"k point #",1x,i5,3x,"out of",1x,i5)') ik, nksq
|
||||
!
|
||||
ENDDO ! ik
|
||||
!
|
||||
#ifdef __MPI
|
||||
|
|
|
|||
|
|
@ -687,8 +687,7 @@ SUBROUTINE phq_readin()
|
|||
WRITE(stdout,'(5x,a)') "A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)"
|
||||
WRITE(stdout,'(5x,a)') "in publications or presentations arising from this work."
|
||||
!
|
||||
IF (U_projection.NE."atomic" .AND. U_projection.NE."ortho-atomic") &
|
||||
CALL errore("phq_readin", &
|
||||
IF (U_projection.NE."atomic") CALL errore("phq_readin", &
|
||||
" The phonon code for this U_projection_type is not implemented",1)
|
||||
IF (lda_plus_u_kind.NE.0) CALL errore("phq_readin", &
|
||||
" The phonon code for this lda_plus_u_kind is not implemented",1)
|
||||
|
|
|
|||
|
|
@ -14,158 +14,158 @@ phonons of LiCoO2 at Gamma
|
|||
q = ( 0.000000000 0.000000000 0.000000000 )
|
||||
|
||||
1 1
|
||||
0.43862788 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.43862788 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.56153518 0.00000000
|
||||
0.43860963 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.43860963 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.56151619 0.00000000
|
||||
1 2
|
||||
-0.21597310 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.21597310 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557223 0.00000000
|
||||
-0.21597315 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.21597315 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557245 0.00000000
|
||||
1 3
|
||||
-0.21597310 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.21597310 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557223 0.00000000
|
||||
-0.21597315 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.21597315 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557245 0.00000000
|
||||
1 4
|
||||
-0.00897335 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00897335 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808085 0.00000000
|
||||
-0.00897333 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808059 0.00000000
|
||||
2 1
|
||||
-0.21597310 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.21597310 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557223 0.00000000
|
||||
-0.21597315 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.21597315 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557245 0.00000000
|
||||
2 2
|
||||
0.25041060 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.25041060 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.31708596 0.00000000
|
||||
0.25041168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.25041168 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.31708904 0.00000000
|
||||
2 3
|
||||
-0.02486156 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.02486156 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.07905891 0.00000000
|
||||
-0.02486155 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.02486155 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.07906107 0.00000000
|
||||
2 4
|
||||
-0.00944881 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
|
||||
-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 0.00460638 0.00000000
|
||||
3 1
|
||||
-0.21597310 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.21597310 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557223 0.00000000
|
||||
-0.21597315 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.21597315 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557245 0.00000000
|
||||
3 2
|
||||
-0.02486156 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.02486156 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.07905891 0.00000000
|
||||
-0.02486155 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.02486155 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.07906107 0.00000000
|
||||
3 3
|
||||
0.25041060 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.25041060 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.31708596 0.00000000
|
||||
0.25041168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.25041168 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.31708904 0.00000000
|
||||
3 4
|
||||
-0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 0.00460638 0.00000000
|
||||
4 1
|
||||
-0.00897335 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00897335 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808085 0.00000000
|
||||
-0.00897333 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808059 0.00000000
|
||||
4 2
|
||||
-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.00000000 0.00000000 0.00460638 0.00000000
|
||||
0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 0.00460638 0.00000000
|
||||
4 3
|
||||
-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 0.00460638 0.00000000
|
||||
4 4
|
||||
0.02719151 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.02719151 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.07777813 0.00000000
|
||||
0.02719183 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.02719183 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.07777848 0.00000000
|
||||
|
||||
Dielectric Tensor:
|
||||
|
||||
7.169292704029 -0.000000000000 0.000000000000
|
||||
-0.000000000000 7.169292704030 0.000000000000
|
||||
0.000000000000 0.000000000000 3.999523207651
|
||||
7.169295674918 -0.000000000000 0.000000000000
|
||||
0.000000000000 7.169295674919 0.000000000000
|
||||
0.000000000000 0.000000000000 3.999523217444
|
||||
|
||||
Effective Charges E-U: Z_{alpha}{s,beta}
|
||||
|
||||
atom # 1
|
||||
2.298311583875 0.000000000000 -0.000000000000
|
||||
-0.000000000000 2.298311583870 -0.000000000000
|
||||
0.000000000000 -0.000000000000 0.334264800782
|
||||
2.298308817152 0.000000000000 -0.000000000000
|
||||
0.000000000000 2.298308817147 -0.000000000000
|
||||
0.000000000000 -0.000000000000 0.334264062854
|
||||
atom # 2
|
||||
-2.034885728648 -0.000000000000 0.000000000000
|
||||
0.000000000000 -2.034885728651 -0.000000000000
|
||||
0.000000000000 -0.000000000000 -1.279879014090
|
||||
-2.034885180444 0.000000000000 0.000000000000
|
||||
-0.000000000000 -2.034885180447 -0.000000000000
|
||||
0.000000000000 -0.000000000000 -1.279878276354
|
||||
atom # 3
|
||||
-2.034885728648 -0.000000000000 0.000000000000
|
||||
0.000000000000 -2.034885728651 -0.000000000000
|
||||
0.000000000000 -0.000000000000 -1.279879014090
|
||||
-2.034885180444 0.000000000000 -0.000000000000
|
||||
0.000000000000 -2.034885180447 -0.000000000000
|
||||
-0.000000000000 -0.000000000000 -1.279878276354
|
||||
atom # 4
|
||||
1.130600846354 0.000000000000 -0.000000000000
|
||||
-0.000000000000 1.130600846354 -0.000000000000
|
||||
-0.000000000000 -0.000000000000 1.676112712679
|
||||
1.130600957037 0.000000000000 0.000000000000
|
||||
0.000000000000 1.130600957037 -0.000000000000
|
||||
0.000000000000 -0.000000000000 1.676112813921
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 0.000000000 0.000000000 0.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
freq ( 1) = -0.575207 [THz] = -19.186841 [cm-1]
|
||||
( 0.014298 0.000000 -0.498187 0.000000 -0.000000 0.000000 )
|
||||
( 0.014271 0.000000 -0.497268 0.000000 -0.000000 0.000000 )
|
||||
( 0.014271 0.000000 -0.497268 0.000000 -0.000000 0.000000 )
|
||||
( 0.014533 0.000000 -0.506396 0.000000 -0.000000 0.000000 )
|
||||
freq ( 2) = -0.575207 [THz] = -19.186841 [cm-1]
|
||||
( -0.498187 0.000000 -0.014298 0.000000 -0.000000 0.000000 )
|
||||
( -0.497268 0.000000 -0.014271 0.000000 -0.000000 0.000000 )
|
||||
( -0.497268 0.000000 -0.014271 0.000000 -0.000000 0.000000 )
|
||||
( -0.506396 0.000000 -0.014533 0.000000 -0.000000 0.000000 )
|
||||
freq ( 3) = 1.353161 [THz] = 45.136589 [cm-1]
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.501098 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.491026 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.491026 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.516419 0.000000 )
|
||||
freq ( 4) = 7.056444 [THz] = 235.377619 [cm-1]
|
||||
( 0.086796 0.000000 -0.000220 0.000000 0.000000 0.000000 )
|
||||
( 0.059104 0.000000 -0.000150 0.000000 0.000000 0.000000 )
|
||||
( 0.059104 0.000000 -0.000150 0.000000 0.000000 0.000000 )
|
||||
( -0.992710 0.000000 0.002516 0.000000 0.000000 0.000000 )
|
||||
freq ( 5) = 7.056444 [THz] = 235.377619 [cm-1]
|
||||
( 0.000220 0.000000 0.086796 0.000000 -0.000000 0.000000 )
|
||||
( 0.000150 0.000000 0.059104 0.000000 -0.000000 0.000000 )
|
||||
( 0.000150 0.000000 0.059104 0.000000 -0.000000 0.000000 )
|
||||
( -0.002516 0.000000 -0.992710 0.000000 0.000000 0.000000 )
|
||||
freq ( 6) = 11.573929 [THz] = 386.064716 [cm-1]
|
||||
freq ( 1) = -0.576884 [THz] = -19.242778 [cm-1]
|
||||
( -0.095152 0.000000 -0.489238 0.000000 -0.000000 0.000000 )
|
||||
( -0.094975 0.000000 -0.488326 0.000000 -0.000000 0.000000 )
|
||||
( -0.094975 0.000000 -0.488326 0.000000 -0.000000 0.000000 )
|
||||
( -0.096713 0.000000 -0.497266 0.000000 -0.000000 0.000000 )
|
||||
freq ( 2) = -0.576884 [THz] = -19.242778 [cm-1]
|
||||
( -0.489238 0.000000 0.095152 0.000000 0.000000 0.000000 )
|
||||
( -0.488326 0.000000 0.094975 0.000000 0.000000 0.000000 )
|
||||
( -0.488326 0.000000 0.094975 0.000000 0.000000 0.000000 )
|
||||
( -0.497266 0.000000 0.096713 0.000000 0.000000 0.000000 )
|
||||
freq ( 3) = 1.352385 [THz] = 45.110697 [cm-1]
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.501105 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.491025 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.491025 0.000000 )
|
||||
( -0.000000 0.000000 0.000000 0.000000 -0.516414 0.000000 )
|
||||
freq ( 4) = 7.056463 [THz] = 235.378275 [cm-1]
|
||||
( 0.086792 0.000000 0.000348 0.000000 0.000000 0.000000 )
|
||||
( 0.059098 0.000000 0.000237 0.000000 0.000000 0.000000 )
|
||||
( 0.059098 0.000000 0.000237 0.000000 0.000000 0.000000 )
|
||||
( -0.992706 0.000000 -0.003975 0.000000 0.000000 0.000000 )
|
||||
freq ( 5) = 7.056463 [THz] = 235.378275 [cm-1]
|
||||
( 0.000348 0.000000 -0.086792 0.000000 0.000000 0.000000 )
|
||||
( 0.000237 0.000000 -0.059098 0.000000 0.000000 0.000000 )
|
||||
( 0.000237 0.000000 -0.059098 0.000000 0.000000 0.000000 )
|
||||
( -0.003975 0.000000 0.992706 0.000000 -0.000000 0.000000 )
|
||||
freq ( 6) = 11.573953 [THz] = 386.065527 [cm-1]
|
||||
( 0.000000 0.000000 0.000000 0.000000 0.024001 0.000000 )
|
||||
( -0.000000 0.000000 -0.000000 0.000000 0.175766 0.000000 )
|
||||
( 0.000000 0.000000 -0.000000 0.000000 0.175766 0.000000 )
|
||||
( -0.000000 0.000000 -0.000000 0.000000 -0.968316 0.000000 )
|
||||
freq ( 7) = 14.293702 [THz] = 476.786563 [cm-1]
|
||||
( 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
|
||||
( -0.707107 0.000000 -0.000043 0.000000 0.000000 0.000000 )
|
||||
( 0.707107 0.000000 0.000043 0.000000 0.000000 0.000000 )
|
||||
( -0.000000 0.000000 -0.000000 0.000000 0.175765 0.000000 )
|
||||
( 0.000000 0.000000 -0.000000 0.000000 0.175765 0.000000 )
|
||||
( -0.000000 0.000000 -0.000000 0.000000 -0.968317 0.000000 )
|
||||
freq ( 7) = 14.293729 [THz] = 476.787486 [cm-1]
|
||||
( -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
|
||||
( -0.707107 0.000000 0.000089 0.000000 0.000000 0.000000 )
|
||||
( 0.707107 0.000000 -0.000089 0.000000 -0.000000 0.000000 )
|
||||
( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
|
||||
freq ( 8) = 14.293702 [THz] = 476.786563 [cm-1]
|
||||
( 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
|
||||
( -0.000043 0.000000 0.707107 0.000000 -0.000000 0.000000 )
|
||||
( 0.000043 0.000000 -0.707107 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
|
||||
freq ( 9) = 15.901214 [THz] = 530.407398 [cm-1]
|
||||
( -0.348655 0.000000 -0.000031 0.000000 -0.000000 0.000000 )
|
||||
( 0.660463 0.000000 0.000059 0.000000 -0.000000 0.000000 )
|
||||
( 0.660463 0.000000 0.000059 0.000000 0.000000 0.000000 )
|
||||
( -0.077561 0.000000 -0.000007 0.000000 0.000000 0.000000 )
|
||||
freq ( 10) = 15.901214 [THz] = 530.407398 [cm-1]
|
||||
( -0.000031 0.000000 0.348655 0.000000 -0.000000 0.000000 )
|
||||
( 0.000059 0.000000 -0.660463 0.000000 0.000000 0.000000 )
|
||||
( 0.000059 0.000000 -0.660463 0.000000 0.000000 0.000000 )
|
||||
( -0.000007 0.000000 0.077561 0.000000 0.000000 0.000000 )
|
||||
freq ( 11) = 16.944212 [THz] = 565.198081 [cm-1]
|
||||
( -0.000000 0.000000 0.000000 0.000000 0.363971 0.000000 )
|
||||
( -0.000000 0.000000 -0.000000 0.000000 -0.589114 0.000000 )
|
||||
( 0.000000 0.000000 -0.000000 0.000000 -0.589114 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.416430 0.000000 )
|
||||
freq ( 12) = 17.147096 [THz] = 571.965559 [cm-1]
|
||||
freq ( 8) = 14.293729 [THz] = 476.787486 [cm-1]
|
||||
( -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
|
||||
( 0.000089 0.000000 0.707107 0.000000 -0.000000 0.000000 )
|
||||
( -0.000089 0.000000 -0.707107 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
|
||||
freq ( 9) = 15.901192 [THz] = 530.406688 [cm-1]
|
||||
( -0.348649 0.000000 -0.000250 0.000000 0.000000 0.000000 )
|
||||
( 0.660465 0.000000 0.000473 0.000000 0.000000 0.000000 )
|
||||
( 0.660465 0.000000 0.000473 0.000000 -0.000000 0.000000 )
|
||||
( -0.077562 0.000000 -0.000056 0.000000 -0.000000 0.000000 )
|
||||
freq ( 10) = 15.901192 [THz] = 530.406688 [cm-1]
|
||||
( 0.000250 0.000000 -0.348649 0.000000 0.000000 0.000000 )
|
||||
( -0.000473 0.000000 0.660465 0.000000 -0.000000 0.000000 )
|
||||
( -0.000473 0.000000 0.660465 0.000000 -0.000000 0.000000 )
|
||||
( 0.000056 0.000000 -0.077562 0.000000 -0.000000 0.000000 )
|
||||
freq ( 11) = 16.944182 [THz] = 565.197087 [cm-1]
|
||||
( 0.000000 0.000000 0.000000 0.000000 0.363966 0.000000 )
|
||||
( -0.000000 0.000000 -0.000000 0.000000 -0.589116 0.000000 )
|
||||
( -0.000000 0.000000 -0.000000 0.000000 -0.589116 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.416428 0.000000 )
|
||||
freq ( 12) = 17.147210 [THz] = 571.969345 [cm-1]
|
||||
( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 0.707107 0.000000 )
|
||||
( 0.000000 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 0.707107 0.000000 )
|
||||
( -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
|
||||
**************************************************************************
|
||||
|
|
|
|||
|
|
@ -14,202 +14,202 @@ phonons of LiCoO2 at finite q
|
|||
q = ( 0.000000000 0.000000000 0.250000000 )
|
||||
|
||||
1 1
|
||||
0.42184551 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.42184551 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.71066799 0.00000000
|
||||
0.42178405 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.42178405 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.71060762 0.00000000
|
||||
1 2
|
||||
-0.01886257 0.21381967 -0.00000000 0.00000000 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 -0.01886257 0.21381967 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.02062738 0.26921936
|
||||
-0.01882627 0.21382659 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.01882627 0.21382659 -0.00000000 0.00000000
|
||||
-0.00000000 -0.00000000 -0.00000000 0.00000000 -0.02061210 0.26926936
|
||||
1 3
|
||||
0.21146372 0.03684755 0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.21146372 0.03684755 0.00000000 0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 0.00000000 0.26544876 0.04941161
|
||||
0.21146106 0.03688440 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.21146106 0.03688440 0.00000000 0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 0.00000000 0.26549314 0.04943925
|
||||
1 4
|
||||
0.00369351 0.00480704 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00369351 0.00480704 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.02024292 0.02634582
|
||||
0.00369368 0.00480727 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00369368 0.00480727 0.00000000 0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 0.00000000 0.02024411 0.02634738
|
||||
2 1
|
||||
-0.01886257 -0.21381967 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.01886257 -0.21381967 -0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 -0.00000000 -0.02062738 -0.26921936
|
||||
-0.01882627 -0.21382659 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||||
-0.00000000 -0.00000000 -0.01882627 -0.21382659 -0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 -0.00000000 -0.02061210 -0.26926936
|
||||
2 2
|
||||
0.24877366 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
|
||||
0.00000000 -0.00000000 0.24877366 -0.00000000 0.00000000 -0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 -0.00000000 0.36289017 0.00000000
|
||||
0.24879659 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.24879659 0.00000000 0.00000000 -0.00000000
|
||||
0.00000000 -0.00000000 0.00000000 0.00000000 0.36286513 0.00000000
|
||||
2 3
|
||||
0.00195048 0.02102277 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00195048 0.02102277 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.00000000 0.00000000 0.00638162 0.02175071
|
||||
0.00197293 0.02105850 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00197293 0.02105850 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.00000000 0.00000000 0.00640545 0.02173234
|
||||
2 4
|
||||
0.00049849 0.01090081 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049849 0.01090081 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 -0.00671509 0.05798132
|
||||
0.00049905 0.01090054 0.00000000 -0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049905 0.01090054 0.00000000 0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 0.00000000 -0.00672491 0.05796916
|
||||
3 1
|
||||
0.21146372 -0.03684755 0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.21146372 -0.03684755 0.00000000 -0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 -0.00000000 0.26544876 -0.04941161
|
||||
0.21146106 -0.03688440 0.00000000 -0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.21146106 -0.03688440 0.00000000 -0.00000000
|
||||
0.00000000 -0.00000000 0.00000000 -0.00000000 0.26549314 -0.04943925
|
||||
3 2
|
||||
0.00195048 -0.02102277 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00195048 -0.02102277 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.00000000 -0.00000000 0.00638162 -0.02175071
|
||||
0.00197293 -0.02105850 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00197293 -0.02105850 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.00000000 -0.00000000 0.00640545 -0.02173234
|
||||
3 3
|
||||
0.24877366 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.24877366 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.36289017 -0.00000000
|
||||
0.24879659 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||||
0.00000000 -0.00000000 0.24879659 -0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 -0.00000000 0.36286513 -0.00000000
|
||||
3 4
|
||||
0.00049849 -0.01090081 0.00000000 -0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049849 -0.01090081 0.00000000 -0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00671509 -0.05798132
|
||||
0.00049905 -0.01090054 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049905 -0.01090054 0.00000000 -0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 -0.00000000 -0.00672491 -0.05796916
|
||||
4 1
|
||||
0.00369351 -0.00480704 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00369351 -0.00480704 0.00000000 -0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 -0.00000000 0.02024292 -0.02634582
|
||||
0.00369368 -0.00480727 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.00369368 -0.00480727 0.00000000 -0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 -0.00000000 0.02024411 -0.02634738
|
||||
4 2
|
||||
0.00049849 -0.01090081 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049849 -0.01090081 0.00000000 -0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 -0.00000000 -0.00671509 -0.05798132
|
||||
0.00049905 -0.01090054 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049905 -0.01090054 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.00000000 -0.00000000 -0.00672491 -0.05796916
|
||||
4 3
|
||||
0.00049849 0.01090081 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049849 0.01090081 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 -0.00671509 0.05798132
|
||||
0.00049905 0.01090054 0.00000000 -0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049905 0.01090054 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.00000000 0.00000000 -0.00672491 0.05796916
|
||||
4 4
|
||||
0.02668736 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.02668736 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.15979943 0.00000000
|
||||
0.02668737 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.02668737 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.15980502 0.00000000
|
||||
|
||||
Dynamical Matrix in cartesian axes
|
||||
|
||||
q = ( 0.000000000 0.000000000 -0.250000000 )
|
||||
|
||||
1 1
|
||||
0.42184551 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.42184551 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.71066799 0.00000000
|
||||
0.42178405 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.42178405 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.71060762 0.00000000
|
||||
1 2
|
||||
-0.01886257 -0.21381967 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.01886257 -0.21381967 -0.00000000 -0.00000000
|
||||
-0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.02062738 -0.26921936
|
||||
-0.01882627 -0.21382659 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 -0.01882627 -0.21382659 -0.00000000 -0.00000000
|
||||
0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.02061210 -0.26926936
|
||||
1 3
|
||||
0.21146372 -0.03684755 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.21146372 -0.03684755 0.00000000 -0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 -0.00000000 0.26544876 -0.04941161
|
||||
0.21146106 -0.03688440 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.21146106 -0.03688440 0.00000000 -0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 -0.00000000 0.26549314 -0.04943925
|
||||
1 4
|
||||
0.00369351 -0.00480704 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00369351 -0.00480704 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.00000000 -0.00000000 0.02024292 -0.02634582
|
||||
0.00369368 -0.00480727 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00369368 -0.00480727 0.00000000 -0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 -0.00000000 0.02024411 -0.02634738
|
||||
2 1
|
||||
-0.01886257 0.21381967 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.01886257 0.21381967 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.00000000 0.00000000 -0.02062738 0.26921936
|
||||
-0.01882627 0.21382659 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 -0.01882627 0.21382659 -0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 -0.00000000 0.00000000 -0.02061210 0.26926936
|
||||
2 2
|
||||
0.24877366 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.24877366 0.00000000 0.00000000 -0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.36289017 -0.00000000
|
||||
0.24879659 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.24879659 -0.00000000 0.00000000 -0.00000000
|
||||
0.00000000 -0.00000000 0.00000000 0.00000000 0.36286513 -0.00000000
|
||||
2 3
|
||||
0.00195048 -0.02102277 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00195048 -0.02102277 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.00000000 -0.00000000 0.00638162 -0.02175071
|
||||
0.00197293 -0.02105850 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00197293 -0.02105850 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.00000000 -0.00000000 0.00640545 -0.02173234
|
||||
2 4
|
||||
0.00049849 -0.01090081 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049849 -0.01090081 0.00000000 -0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00671509 -0.05798132
|
||||
0.00049905 -0.01090054 0.00000000 0.00000000 -0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049905 -0.01090054 0.00000000 -0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00672491 -0.05796916
|
||||
3 1
|
||||
0.21146372 0.03684755 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.21146372 0.03684755 0.00000000 0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 0.00000000 0.26544876 0.04941161
|
||||
0.21146106 0.03688440 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.21146106 0.03688440 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.00000000 0.00000000 0.26549314 0.04943925
|
||||
3 2
|
||||
0.00195048 0.02102277 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00195048 0.02102277 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.00000000 0.00000000 0.00638162 0.02175071
|
||||
0.00197293 0.02105850 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00197293 0.02105850 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.00000000 0.00000000 0.00640545 0.02173234
|
||||
3 3
|
||||
0.24877366 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.24877366 -0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 -0.00000000 0.00000000 -0.00000000 0.36289017 0.00000000
|
||||
0.24879659 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.24879659 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 -0.00000000 0.36286513 0.00000000
|
||||
3 4
|
||||
0.00049849 0.01090081 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049849 0.01090081 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 -0.00671509 0.05798132
|
||||
0.00049905 0.01090054 0.00000000 -0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00049905 0.01090054 0.00000000 0.00000000
|
||||
0.00000000 -0.00000000 0.00000000 0.00000000 -0.00672491 0.05796916
|
||||
4 1
|
||||
0.00369351 0.00480704 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00369351 0.00480704 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.02024292 0.02634582
|
||||
0.00369368 0.00480727 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00369368 0.00480727 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.02024411 0.02634738
|
||||
4 2
|
||||
0.00049849 0.01090081 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 -0.00000000 0.00049849 0.01090081 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 -0.00671509 0.05798132
|
||||
0.00049905 0.01090054 -0.00000000 -0.00000000 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.00049905 0.01090054 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 -0.00672491 0.05796916
|
||||
4 3
|
||||
0.00049849 -0.01090081 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||||
0.00000000 -0.00000000 0.00049849 -0.01090081 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.00000000 -0.00000000 -0.00671509 -0.05798132
|
||||
0.00049905 -0.01090054 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00049905 -0.01090054 0.00000000 -0.00000000
|
||||
0.00000000 0.00000000 0.00000000 -0.00000000 -0.00672491 -0.05796916
|
||||
4 4
|
||||
0.02668736 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.02668736 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.15979943 0.00000000
|
||||
0.02668737 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.02668737 0.00000000 0.00000000 0.00000000
|
||||
-0.00000000 0.00000000 0.00000000 0.00000000 0.15980502 0.00000000
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 0.000000000 0.000000000 0.250000000 )
|
||||
|
||||
**************************************************************************
|
||||
freq ( 1) = 0.600808 [THz] = 20.040781 [cm-1]
|
||||
( -0.289574 -0.410362 0.105655 0.159933 -0.000000 -0.000000 )
|
||||
( 0.358879 -0.328259 -0.140747 0.121016 0.000000 -0.000000 )
|
||||
( 0.331047 0.356309 -0.122109 -0.139799 0.000000 0.000000 )
|
||||
( 0.383761 0.015602 -0.146210 -0.010448 0.000000 0.000000 )
|
||||
freq ( 2) = 0.600808 [THz] = 20.040781 [cm-1]
|
||||
( 0.116908 0.151902 0.293961 0.407231 -0.000000 -0.000000 )
|
||||
( -0.131658 0.130846 -0.355335 0.332092 0.000000 -0.000000 )
|
||||
( -0.131868 -0.130634 -0.334852 -0.352736 0.000000 0.000000 )
|
||||
( -0.146582 0.000117 -0.383906 -0.011483 0.000000 0.000000 )
|
||||
freq ( 3) = 5.150915 [THz] = 171.816033 [cm-1]
|
||||
( 0.000000 0.000000 -0.000000 -0.000000 -0.307263 -0.399898 )
|
||||
( -0.000000 0.000000 0.000000 0.000000 0.338500 -0.389885 )
|
||||
( -0.000000 -0.000000 0.000000 -0.000000 0.338500 0.389885 )
|
||||
( -0.000000 0.000000 -0.000000 -0.000000 0.460963 0.000000 )
|
||||
freq ( 4) = 6.804022 [THz] = 226.957740 [cm-1]
|
||||
( 0.064561 0.018514 -0.000038 -0.000041 0.000000 -0.000000 )
|
||||
( -0.047012 0.035806 0.000049 -0.000006 -0.000000 -0.000000 )
|
||||
( -0.048033 0.034424 0.000049 -0.000004 0.000000 0.000000 )
|
||||
( 0.799621 -0.590856 -0.000823 0.000081 0.000000 0.000000 )
|
||||
freq ( 5) = 6.804022 [THz] = 226.957740 [cm-1]
|
||||
( 0.000053 0.000017 0.044020 0.050726 -0.000000 -0.000000 )
|
||||
( -0.000040 0.000028 -0.058932 0.004377 0.000000 -0.000000 )
|
||||
( -0.000041 0.000027 -0.059035 0.002662 0.000000 -0.000000 )
|
||||
( 0.000684 -0.000465 0.992470 -0.059216 -0.000000 0.000000 )
|
||||
freq ( 6) = 14.183095 [THz] = 473.097122 [cm-1]
|
||||
( 0.006930 0.008891 -0.000008 -0.000014 0.000000 0.000000 )
|
||||
( -0.465295 -0.524284 0.000579 0.000838 -0.000000 -0.000000 )
|
||||
( -0.457954 0.530708 0.000753 -0.000685 -0.000000 0.000000 )
|
||||
( -0.130858 0.000910 0.000189 0.000022 0.000000 0.000000 )
|
||||
freq ( 7) = 14.183095 [THz] = 473.097122 [cm-1]
|
||||
( 0.000011 0.000012 0.006879 0.008930 -0.000000 -0.000000 )
|
||||
( -0.000759 -0.000679 -0.462272 -0.526952 0.000000 0.000000 )
|
||||
( -0.000573 0.000842 -0.460999 0.528065 0.000000 -0.000000 )
|
||||
( -0.000189 0.000023 -0.130861 0.000158 -0.000000 0.000000 )
|
||||
freq ( 8) = 14.757485 [THz] = 492.256699 [cm-1]
|
||||
( -0.000000 -0.000000 0.000000 0.000000 -0.085468 -0.111235 )
|
||||
( -0.000000 -0.000000 0.000000 0.000000 0.210660 0.300946 )
|
||||
( -0.000000 0.000000 0.000000 -0.000000 0.210660 -0.300946 )
|
||||
( -0.000000 -0.000000 0.000000 0.000000 -0.842870 0.000000 )
|
||||
freq ( 9) = 15.878637 [THz] = 529.654304 [cm-1]
|
||||
( 0.185747 0.287761 -0.000153 -0.000580 0.000000 0.000000 )
|
||||
( 0.540409 -0.384376 -0.001109 0.000346 0.000000 0.000000 )
|
||||
( 0.470453 0.467398 -0.000529 -0.001034 0.000000 -0.000000 )
|
||||
( -0.055622 -0.004568 0.000090 0.000038 -0.000000 0.000000 )
|
||||
freq ( 10) = 15.878637 [THz] = 529.654304 [cm-1]
|
||||
( 0.000493 0.000342 0.206968 0.272897 -0.000000 -0.000000 )
|
||||
( 0.000618 -0.000984 0.509807 -0.424127 -0.000000 -0.000000 )
|
||||
( 0.001074 0.000442 0.504438 0.430498 -0.000000 0.000000 )
|
||||
( -0.000093 0.000030 -0.055808 -0.000351 0.000000 0.000000 )
|
||||
freq ( 11) = 18.060929 [THz] = 602.447759 [cm-1]
|
||||
( 0.000000 0.000000 -0.000000 -0.000000 -0.110523 -0.143843 )
|
||||
( 0.000000 -0.000000 -0.000000 0.000000 -0.513132 -0.171735 )
|
||||
( 0.000000 0.000000 -0.000000 -0.000000 -0.513132 0.171735 )
|
||||
( -0.000000 0.000000 -0.000000 -0.000000 -0.617655 0.000000 )
|
||||
freq ( 12) = 19.616000 [THz] = 654.319313 [cm-1]
|
||||
( 0.000000 0.000000 -0.000000 -0.000000 -0.109806 -0.142911 )
|
||||
( 0.000000 -0.000000 -0.000000 0.000000 -0.212495 0.428107 )
|
||||
( 0.000000 0.000000 -0.000000 -0.000000 -0.212495 -0.428107 )
|
||||
( -0.000000 0.000000 0.000000 -0.000000 0.714604 0.000000 )
|
||||
freq ( 1) = 0.590871 [THz] = 19.709325 [cm-1]
|
||||
( -0.185444 -0.188517 0.319764 0.341842 -0.000000 -0.000000 )
|
||||
( 0.158480 -0.201140 -0.289388 0.348875 0.000000 -0.000000 )
|
||||
( 0.202389 0.156881 -0.351158 -0.286614 0.000000 0.000000 )
|
||||
( 0.200645 -0.024608 -0.356146 0.034618 0.000000 0.000000 )
|
||||
freq ( 2) = 0.590871 [THz] = 19.709325 [cm-1]
|
||||
( -0.208038 -0.419314 -0.111537 -0.239766 0.000000 0.000000 )
|
||||
( 0.377439 -0.250996 0.216726 -0.136392 -0.000000 0.000000 )
|
||||
( 0.253979 0.375438 0.138105 0.215638 -0.000000 -0.000000 )
|
||||
( 0.351072 0.069191 0.197288 0.044062 -0.000000 0.000000 )
|
||||
freq ( 3) = 5.147881 [THz] = 171.714839 [cm-1]
|
||||
( 0.000000 0.000000 0.000000 0.000000 0.307277 0.399916 )
|
||||
( -0.000000 -0.000000 -0.000000 -0.000000 -0.338536 0.389886 )
|
||||
( 0.000000 0.000000 -0.000000 0.000000 -0.338536 -0.389886 )
|
||||
( 0.000000 0.000000 0.000000 -0.000000 -0.460883 0.000000 )
|
||||
freq ( 4) = 6.803964 [THz] = 226.955817 [cm-1]
|
||||
( 0.032362 0.058828 -0.000189 -0.000332 -0.000000 -0.000000 )
|
||||
( -0.058512 -0.008122 0.000334 0.000042 0.000000 -0.000000 )
|
||||
( -0.058256 -0.009791 0.000332 0.000051 0.000000 0.000000 )
|
||||
( 0.982728 0.150753 -0.005606 -0.000784 0.000000 0.000000 )
|
||||
freq ( 5) = 6.803964 [THz] = 226.955817 [cm-1]
|
||||
( 0.000208 0.000321 0.037237 0.055870 -0.000000 -0.000000 )
|
||||
( -0.000336 -0.000022 -0.058990 -0.003127 0.000000 0.000000 )
|
||||
( -0.000335 -0.000032 -0.058877 -0.004812 0.000000 0.000000 )
|
||||
( 0.005642 0.000455 0.991975 0.066821 -0.000000 0.000000 )
|
||||
freq ( 6) = 14.184502 [THz] = 473.144073 [cm-1]
|
||||
( -0.007912 0.008245 -0.000000 -0.000004 -0.000000 -0.000000 )
|
||||
( 0.452391 -0.535456 0.000025 0.000223 0.000000 -0.000000 )
|
||||
( -0.591077 -0.376827 0.000218 -0.000054 -0.000000 -0.000000 )
|
||||
( -0.019669 -0.129383 0.000034 0.000024 -0.000000 0.000000 )
|
||||
freq ( 7) = 14.184502 [THz] = 473.144073 [cm-1]
|
||||
( 0.000001 -0.000004 -0.006947 -0.009074 0.000000 0.000000 )
|
||||
( -0.000021 0.000224 0.460478 0.528518 -0.000000 -0.000000 )
|
||||
( 0.000225 -0.000009 0.462286 -0.526937 -0.000000 0.000000 )
|
||||
( 0.000029 0.000030 0.130869 0.000224 0.000000 0.000000 )
|
||||
freq ( 8) = 14.757726 [THz] = 492.264762 [cm-1]
|
||||
( -0.000000 -0.000000 0.000000 0.000000 -0.085460 -0.111225 )
|
||||
( -0.000000 0.000000 0.000000 0.000000 0.210692 0.301036 )
|
||||
( -0.000000 -0.000000 0.000000 -0.000000 0.210692 -0.301036 )
|
||||
( 0.000000 0.000000 0.000000 -0.000000 -0.842792 0.000000 )
|
||||
freq ( 9) = 15.878460 [THz] = 529.648405 [cm-1]
|
||||
( -0.028247 -0.341325 0.000033 0.000080 0.000000 0.000000 )
|
||||
( -0.657836 0.083953 0.000151 -0.000070 -0.000000 -0.000000 )
|
||||
( -0.195162 -0.633804 0.000095 0.000137 -0.000000 -0.000000 )
|
||||
( 0.046850 0.030200 -0.000014 -0.000004 0.000000 0.000000 )
|
||||
freq ( 10) = 15.878460 [THz] = 529.648405 [cm-1]
|
||||
( -0.000030 -0.000081 -0.210185 -0.270412 0.000000 0.000000 )
|
||||
( -0.000154 0.000065 -0.505037 0.429806 0.000000 0.000000 )
|
||||
( -0.000090 -0.000140 -0.509807 -0.424138 0.000000 -0.000000 )
|
||||
( 0.000013 0.000004 0.055739 -0.000311 -0.000000 0.000000 )
|
||||
freq ( 11) = 18.060668 [THz] = 602.439043 [cm-1]
|
||||
( 0.000000 -0.000000 -0.000000 -0.000000 -0.110443 -0.143740 )
|
||||
( 0.000000 -0.000000 -0.000000 0.000000 -0.512854 -0.171908 )
|
||||
( 0.000000 0.000000 -0.000000 -0.000000 -0.512854 0.171908 )
|
||||
( 0.000000 0.000000 -0.000000 -0.000000 -0.618059 0.000000 )
|
||||
freq ( 12) = 19.615841 [THz] = 654.314026 [cm-1]
|
||||
( -0.000000 0.000000 -0.000000 -0.000000 -0.109876 -0.143002 )
|
||||
( 0.000000 -0.000000 -0.000000 0.000000 -0.212826 0.428028 )
|
||||
( 0.000000 0.000000 -0.000000 -0.000000 -0.212826 -0.428028 )
|
||||
( -0.000000 0.000000 0.000000 -0.000000 0.714473 0.000000 )
|
||||
**************************************************************************
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
phonons of LiCoO2 at Gamma
|
||||
&inputph
|
||||
prefix = 'LiCoO2',
|
||||
outdir='/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/tempdir/',
|
||||
outdir='/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/',
|
||||
tr2_ph = 1.0d-14,
|
||||
amass(1) = 58.933194,
|
||||
amass(2) = 15.999,
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
|
||||
Program PHONON v.6.3 starts on 30Oct2018 at 13:50: 1
|
||||
Program PHONON v.6.3 starts on 8Nov2018 at 13:21:41
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
|
|
@ -15,7 +15,7 @@
|
|||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/tempdir/LiCoO2.save/
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/LiCoO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
|
|
@ -106,7 +106,7 @@
|
|||
k( 13) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0312500
|
||||
|
||||
PseudoPot. # 1 for Co read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
||||
MD5 check sum: be6bd9f12902551d80f7748aded6479c
|
||||
Pseudo is Ultrasoft + core correction, Zval = 17.0
|
||||
Generated using "atomic" code by A. Dal Corso v.6.3
|
||||
|
|
@ -121,7 +121,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for O read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
|
||||
MD5 check sum: bd3a94f595980770d88934e89ba8e519
|
||||
Pseudo is Ultrasoft + core correction, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso v.6.3MaX
|
||||
|
|
@ -134,7 +134,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 3 for Li read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
|
||||
MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
|
||||
Pseudo is Ultrasoft, Zval = 3.0
|
||||
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
||||
|
|
@ -197,105 +197,105 @@
|
|||
k point # 11 out of 13
|
||||
k point # 12 out of 13
|
||||
k point # 13 out of 13
|
||||
PHONON : 14.37s CPU 14.64s WALL
|
||||
PHONON : 13.93s CPU 14.23s WALL
|
||||
|
||||
|
||||
Electric Fields Calculation
|
||||
|
||||
iter # 1 total cpu time : 20.7 secs av.it.: 11.1
|
||||
iter # 1 total cpu time : 20.0 secs av.it.: 11.1
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-06
|
||||
|
||||
iter # 2 total cpu time : 23.4 secs av.it.: 20.4
|
||||
iter # 2 total cpu time : 22.7 secs av.it.: 20.2
|
||||
thresh= 1.283E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.651E-06
|
||||
|
||||
iter # 3 total cpu time : 25.9 secs av.it.: 17.7
|
||||
iter # 3 total cpu time : 25.1 secs av.it.: 17.5
|
||||
thresh= 3.107E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.749E-08
|
||||
|
||||
iter # 4 total cpu time : 28.7 secs av.it.: 18.9
|
||||
iter # 4 total cpu time : 27.7 secs av.it.: 18.8
|
||||
thresh= 2.784E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.687E-10
|
||||
|
||||
iter # 5 total cpu time : 31.5 secs av.it.: 19.7
|
||||
thresh= 2.772E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.484E-12
|
||||
iter # 5 total cpu time : 31.0 secs av.it.: 19.7
|
||||
thresh= 2.773E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-12
|
||||
|
||||
iter # 6 total cpu time : 34.3 secs av.it.: 20.2
|
||||
iter # 6 total cpu time : 34.0 secs av.it.: 20.2
|
||||
thresh= 1.218E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.639E-14
|
||||
|
||||
iter # 7 total cpu time : 37.1 secs av.it.: 20.4
|
||||
thresh= 3.105E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-16
|
||||
iter # 7 total cpu time : 36.8 secs av.it.: 20.4
|
||||
thresh= 3.105E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.975E-16
|
||||
|
||||
End of electric fields calculation
|
||||
|
||||
Dielectric constant in cartesian axis
|
||||
|
||||
( 7.169292704 -0.000000000 0.000000000 )
|
||||
( -0.000000000 7.169292704 0.000000000 )
|
||||
( 0.000000000 0.000000000 3.999523208 )
|
||||
( 7.169295675 0.000000000 0.000000000 )
|
||||
( -0.000000000 7.169295675 0.000000000 )
|
||||
( 0.000000000 0.000000000 3.999523217 )
|
||||
|
||||
Effective charges (d Force / dE) in cartesian axis
|
||||
|
||||
atom 1 Co
|
||||
Ex ( 2.29831 0.00000 -0.00000 )
|
||||
Ey ( -0.00000 2.29831 -0.00000 )
|
||||
Ey ( 0.00000 2.29831 -0.00000 )
|
||||
Ez ( 0.00000 -0.00000 0.33426 )
|
||||
atom 2 O
|
||||
Ex ( -2.03489 -0.00000 0.00000 )
|
||||
Ey ( 0.00000 -2.03489 -0.00000 )
|
||||
Ex ( -2.03489 0.00000 0.00000 )
|
||||
Ey ( -0.00000 -2.03489 -0.00000 )
|
||||
Ez ( 0.00000 -0.00000 -1.27988 )
|
||||
atom 3 O
|
||||
Ex ( -2.03489 -0.00000 0.00000 )
|
||||
Ex ( -2.03489 0.00000 -0.00000 )
|
||||
Ey ( 0.00000 -2.03489 -0.00000 )
|
||||
Ez ( 0.00000 -0.00000 -1.27988 )
|
||||
Ez ( -0.00000 -0.00000 -1.27988 )
|
||||
atom 4 Li
|
||||
Ex ( 1.13060 0.00000 -0.00000 )
|
||||
Ey ( -0.00000 1.13060 -0.00000 )
|
||||
Ez ( -0.00000 -0.00000 1.67611 )
|
||||
Ex ( 1.13060 0.00000 0.00000 )
|
||||
Ey ( 0.00000 1.13060 -0.00000 )
|
||||
Ez ( 0.00000 -0.00000 1.67611 )
|
||||
|
||||
|
||||
Representation # 1 mode # 1
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 41.0 secs av.it.: 10.8
|
||||
iter # 1 total cpu time : 40.8 secs av.it.: 10.8
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.385E-05
|
||||
|
||||
iter # 2 total cpu time : 41.9 secs av.it.: 17.7
|
||||
iter # 2 total cpu time : 41.7 secs av.it.: 17.6
|
||||
thresh= 5.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.358E-04
|
||||
|
||||
iter # 3 total cpu time : 42.8 secs av.it.: 17.0
|
||||
iter # 3 total cpu time : 42.6 secs av.it.: 17.0
|
||||
thresh= 1.165E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.642E-05
|
||||
|
||||
iter # 4 total cpu time : 43.7 secs av.it.: 17.3
|
||||
iter # 4 total cpu time : 43.5 secs av.it.: 17.2
|
||||
thresh= 4.052E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.283E-07
|
||||
|
||||
iter # 5 total cpu time : 44.6 secs av.it.: 16.8
|
||||
iter # 5 total cpu time : 44.3 secs av.it.: 16.7
|
||||
thresh= 9.635E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.326E-08
|
||||
|
||||
iter # 6 total cpu time : 45.4 secs av.it.: 16.3
|
||||
iter # 6 total cpu time : 45.1 secs av.it.: 16.5
|
||||
thresh= 3.054E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.916E-08
|
||||
|
||||
iter # 7 total cpu time : 46.3 secs av.it.: 17.1
|
||||
thresh= 2.630E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.155E-09
|
||||
iter # 7 total cpu time : 46.0 secs av.it.: 17.1
|
||||
thresh= 2.630E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.156E-09
|
||||
|
||||
iter # 8 total cpu time : 47.1 secs av.it.: 15.9
|
||||
thresh= 9.568E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.762E-09
|
||||
iter # 8 total cpu time : 46.8 secs av.it.: 15.8
|
||||
thresh= 9.569E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.761E-09
|
||||
|
||||
iter # 9 total cpu time : 48.0 secs av.it.: 16.6
|
||||
thresh= 7.591E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.500E-12
|
||||
iter # 9 total cpu time : 47.6 secs av.it.: 16.5
|
||||
thresh= 7.590E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.509E-12
|
||||
|
||||
iter # 10 total cpu time : 49.0 secs av.it.: 18.4
|
||||
thresh= 1.871E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.106E-10
|
||||
iter # 10 total cpu time : 48.5 secs av.it.: 18.4
|
||||
thresh= 1.873E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.106E-10
|
||||
|
||||
iter # 11 total cpu time : 49.8 secs av.it.: 15.6
|
||||
thresh= 1.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.551E-11
|
||||
iter # 11 total cpu time : 49.3 secs av.it.: 15.7
|
||||
thresh= 1.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.549E-11
|
||||
|
||||
iter # 12 total cpu time : 50.6 secs av.it.: 16.6
|
||||
thresh= 3.938E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.269E-13
|
||||
iter # 12 total cpu time : 50.1 secs av.it.: 16.6
|
||||
thresh= 3.936E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.277E-13
|
||||
|
||||
iter # 13 total cpu time : 51.5 secs av.it.: 17.1
|
||||
thresh= 6.534E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.320E-13
|
||||
iter # 13 total cpu time : 50.9 secs av.it.: 17.1
|
||||
thresh= 6.540E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.317E-13
|
||||
|
||||
iter # 14 total cpu time : 52.3 secs av.it.: 16.5
|
||||
thresh= 7.294E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.937E-16
|
||||
iter # 14 total cpu time : 51.8 secs av.it.: 16.4
|
||||
thresh= 7.292E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.336E-16
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -306,22 +306,22 @@
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 54.5 secs av.it.: 10.7
|
||||
iter # 1 total cpu time : 54.1 secs av.it.: 10.7
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.972E-07
|
||||
|
||||
iter # 2 total cpu time : 56.4 secs av.it.: 20.5
|
||||
iter # 2 total cpu time : 56.0 secs av.it.: 20.5
|
||||
thresh= 6.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.499E-09
|
||||
|
||||
iter # 3 total cpu time : 58.3 secs av.it.: 21.5
|
||||
iter # 3 total cpu time : 57.9 secs av.it.: 21.5
|
||||
thresh= 4.999E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.016E-10
|
||||
|
||||
iter # 4 total cpu time : 60.2 secs av.it.: 20.8
|
||||
iter # 4 total cpu time : 59.8 secs av.it.: 20.8
|
||||
thresh= 1.008E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-12
|
||||
|
||||
iter # 5 total cpu time : 62.2 secs av.it.: 22.4
|
||||
iter # 5 total cpu time : 61.8 secs av.it.: 22.4
|
||||
thresh= 1.026E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.579E-14
|
||||
|
||||
iter # 6 total cpu time : 64.2 secs av.it.: 22.3
|
||||
iter # 6 total cpu time : 63.8 secs av.it.: 22.3
|
||||
thresh= 1.892E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.698E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
|
@ -333,29 +333,29 @@
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 65.7 secs av.it.: 8.5
|
||||
iter # 1 total cpu time : 65.2 secs av.it.: 8.5
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.772E-06
|
||||
|
||||
iter # 2 total cpu time : 66.5 secs av.it.: 17.0
|
||||
iter # 2 total cpu time : 66.0 secs av.it.: 17.1
|
||||
thresh= 1.942E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.495E-05
|
||||
|
||||
iter # 3 total cpu time : 67.3 secs av.it.: 15.8
|
||||
iter # 3 total cpu time : 66.8 secs av.it.: 15.8
|
||||
thresh= 3.866E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.683E-07
|
||||
|
||||
iter # 4 total cpu time : 68.1 secs av.it.: 15.8
|
||||
iter # 4 total cpu time : 67.6 secs av.it.: 15.8
|
||||
thresh= 8.766E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.398E-08
|
||||
|
||||
iter # 5 total cpu time : 69.0 secs av.it.: 16.3
|
||||
iter # 5 total cpu time : 68.5 secs av.it.: 16.2
|
||||
thresh= 1.548E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.688E-11
|
||||
|
||||
iter # 6 total cpu time : 69.8 secs av.it.: 17.1
|
||||
thresh= 4.109E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.316E-13
|
||||
iter # 6 total cpu time : 69.3 secs av.it.: 17.0
|
||||
thresh= 4.108E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.316E-13
|
||||
|
||||
iter # 7 total cpu time : 70.7 secs av.it.: 16.9
|
||||
thresh= 3.627E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.093E-14
|
||||
iter # 7 total cpu time : 70.1 secs av.it.: 17.0
|
||||
thresh= 3.627E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.091E-14
|
||||
|
||||
iter # 8 total cpu time : 71.5 secs av.it.: 16.2
|
||||
thresh= 1.759E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.738E-16
|
||||
iter # 8 total cpu time : 71.0 secs av.it.: 16.2
|
||||
thresh= 1.758E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.744E-16
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -366,26 +366,26 @@
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 72.9 secs av.it.: 9.6
|
||||
iter # 1 total cpu time : 72.4 secs av.it.: 9.6
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.618E-06
|
||||
|
||||
iter # 2 total cpu time : 73.8 secs av.it.: 16.9
|
||||
iter # 2 total cpu time : 73.3 secs av.it.: 16.7
|
||||
thresh= 1.618E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.391E-06
|
||||
|
||||
iter # 3 total cpu time : 74.6 secs av.it.: 16.4
|
||||
iter # 3 total cpu time : 74.1 secs av.it.: 16.0
|
||||
thresh= 2.096E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-06
|
||||
|
||||
iter # 4 total cpu time : 75.4 secs av.it.: 15.8
|
||||
iter # 4 total cpu time : 74.9 secs av.it.: 15.7
|
||||
thresh= 1.163E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.240E-08
|
||||
|
||||
iter # 5 total cpu time : 76.2 secs av.it.: 16.5
|
||||
iter # 5 total cpu time : 75.8 secs av.it.: 16.5
|
||||
thresh= 1.113E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.850E-10
|
||||
|
||||
iter # 6 total cpu time : 77.1 secs av.it.: 16.1
|
||||
thresh= 2.202E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.700E-13
|
||||
iter # 6 total cpu time : 76.6 secs av.it.: 16.2
|
||||
thresh= 2.202E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.695E-13
|
||||
|
||||
iter # 7 total cpu time : 77.9 secs av.it.: 17.2
|
||||
thresh= 8.186E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.263E-15
|
||||
iter # 7 total cpu time : 77.4 secs av.it.: 17.2
|
||||
thresh= 8.182E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.261E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -396,29 +396,29 @@
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 79.5 secs av.it.: 12.3
|
||||
iter # 1 total cpu time : 79.0 secs av.it.: 12.3
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-04
|
||||
|
||||
iter # 2 total cpu time : 80.3 secs av.it.: 17.4
|
||||
iter # 2 total cpu time : 79.8 secs av.it.: 17.3
|
||||
thresh= 1.387E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.405E-04
|
||||
|
||||
iter # 3 total cpu time : 81.1 secs av.it.: 15.8
|
||||
iter # 3 total cpu time : 80.6 secs av.it.: 15.8
|
||||
thresh= 2.721E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.525E-05
|
||||
|
||||
iter # 4 total cpu time : 82.0 secs av.it.: 16.0
|
||||
iter # 4 total cpu time : 81.4 secs av.it.: 15.9
|
||||
thresh= 5.937E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.588E-07
|
||||
|
||||
iter # 5 total cpu time : 82.8 secs av.it.: 16.2
|
||||
iter # 5 total cpu time : 82.2 secs av.it.: 16.0
|
||||
thresh= 8.711E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.670E-10
|
||||
|
||||
iter # 6 total cpu time : 83.7 secs av.it.: 17.8
|
||||
thresh= 1.292E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.844E-12
|
||||
iter # 6 total cpu time : 83.1 secs av.it.: 17.7
|
||||
thresh= 1.292E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.846E-12
|
||||
|
||||
iter # 7 total cpu time : 84.7 secs av.it.: 17.3
|
||||
thresh= 1.687E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.944E-13
|
||||
iter # 7 total cpu time : 83.9 secs av.it.: 17.4
|
||||
thresh= 1.687E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.947E-13
|
||||
|
||||
iter # 8 total cpu time : 85.5 secs av.it.: 16.8
|
||||
thresh= 6.280E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.693E-16
|
||||
iter # 8 total cpu time : 84.8 secs av.it.: 16.8
|
||||
thresh= 6.283E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.669E-16
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -429,22 +429,22 @@
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 87.7 secs av.it.: 10.9
|
||||
iter # 1 total cpu time : 86.9 secs av.it.: 10.9
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.446E-07
|
||||
|
||||
iter # 2 total cpu time : 89.6 secs av.it.: 20.7
|
||||
iter # 2 total cpu time : 88.8 secs av.it.: 20.7
|
||||
thresh= 5.870E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-09
|
||||
|
||||
iter # 3 total cpu time : 91.6 secs av.it.: 21.1
|
||||
iter # 3 total cpu time : 90.7 secs av.it.: 21.1
|
||||
thresh= 4.719E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.869E-11
|
||||
|
||||
iter # 4 total cpu time : 93.5 secs av.it.: 19.7
|
||||
iter # 4 total cpu time : 92.5 secs av.it.: 19.7
|
||||
thresh= 9.934E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-12
|
||||
|
||||
iter # 5 total cpu time : 95.3 secs av.it.: 19.7
|
||||
iter # 5 total cpu time : 94.3 secs av.it.: 19.7
|
||||
thresh= 1.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-14
|
||||
|
||||
iter # 6 total cpu time : 97.4 secs av.it.: 21.2
|
||||
iter # 6 total cpu time : 96.2 secs av.it.: 21.2
|
||||
thresh= 1.155E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.675E-17
|
||||
|
||||
End of self-consistent calculation
|
||||
|
|
@ -456,19 +456,19 @@
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 99.2 secs av.it.: 5.8
|
||||
iter # 1 total cpu time : 98.1 secs av.it.: 5.8
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.344E-08
|
||||
|
||||
iter # 2 total cpu time : 101.0 secs av.it.: 18.3
|
||||
iter # 2 total cpu time : 99.8 secs av.it.: 18.2
|
||||
thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.130E-09
|
||||
|
||||
iter # 3 total cpu time : 102.7 secs av.it.: 18.6
|
||||
iter # 3 total cpu time : 101.6 secs av.it.: 18.6
|
||||
thresh= 5.595E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.843E-12
|
||||
|
||||
iter # 4 total cpu time : 104.6 secs av.it.: 20.1
|
||||
iter # 4 total cpu time : 103.4 secs av.it.: 20.1
|
||||
thresh= 2.974E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.592E-13
|
||||
|
||||
iter # 5 total cpu time : 106.4 secs av.it.: 19.7
|
||||
iter # 5 total cpu time : 105.2 secs av.it.: 19.7
|
||||
thresh= 5.993E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.192E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
|
@ -480,22 +480,22 @@
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 108.8 secs av.it.: 13.2
|
||||
iter # 1 total cpu time : 107.9 secs av.it.: 13.2
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.115E-06
|
||||
|
||||
iter # 2 total cpu time : 110.7 secs av.it.: 20.5
|
||||
iter # 2 total cpu time : 109.7 secs av.it.: 20.3
|
||||
thresh= 2.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.718E-08
|
||||
|
||||
iter # 3 total cpu time : 112.7 secs av.it.: 21.2
|
||||
iter # 3 total cpu time : 111.6 secs av.it.: 21.2
|
||||
thresh= 1.649E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.658E-10
|
||||
|
||||
iter # 4 total cpu time : 114.6 secs av.it.: 21.5
|
||||
iter # 4 total cpu time : 113.5 secs av.it.: 21.4
|
||||
thresh= 1.287E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.505E-12
|
||||
|
||||
iter # 5 total cpu time : 116.5 secs av.it.: 21.5
|
||||
iter # 5 total cpu time : 115.6 secs av.it.: 21.3
|
||||
thresh= 2.550E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.154E-14
|
||||
|
||||
iter # 6 total cpu time : 118.6 secs av.it.: 22.1
|
||||
iter # 6 total cpu time : 117.6 secs av.it.: 22.1
|
||||
thresh= 2.038E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.247E-16
|
||||
|
||||
End of self-consistent calculation
|
||||
|
|
@ -508,46 +508,46 @@
|
|||
|
||||
Dielectric constant in cartesian axis
|
||||
|
||||
( 7.169292704 -0.000000000 0.000000000 )
|
||||
( -0.000000000 7.169292704 0.000000000 )
|
||||
( 0.000000000 0.000000000 3.999523208 )
|
||||
( 7.169295675 0.000000000 0.000000000 )
|
||||
( -0.000000000 7.169295675 0.000000000 )
|
||||
( 0.000000000 0.000000000 3.999523217 )
|
||||
|
||||
Effective charges (d Force / dE) in cartesian axis
|
||||
|
||||
atom 1 Co
|
||||
Ex ( 2.29831 0.00000 -0.00000 )
|
||||
Ey ( -0.00000 2.29831 -0.00000 )
|
||||
Ey ( 0.00000 2.29831 -0.00000 )
|
||||
Ez ( 0.00000 -0.00000 0.33426 )
|
||||
atom 2 O
|
||||
Ex ( -2.03489 -0.00000 0.00000 )
|
||||
Ey ( 0.00000 -2.03489 -0.00000 )
|
||||
Ex ( -2.03489 0.00000 0.00000 )
|
||||
Ey ( -0.00000 -2.03489 -0.00000 )
|
||||
Ez ( 0.00000 -0.00000 -1.27988 )
|
||||
atom 3 O
|
||||
Ex ( -2.03489 -0.00000 0.00000 )
|
||||
Ex ( -2.03489 0.00000 -0.00000 )
|
||||
Ey ( 0.00000 -2.03489 -0.00000 )
|
||||
Ez ( 0.00000 -0.00000 -1.27988 )
|
||||
Ez ( -0.00000 -0.00000 -1.27988 )
|
||||
atom 4 Li
|
||||
Ex ( 1.13060 0.00000 -0.00000 )
|
||||
Ey ( -0.00000 1.13060 -0.00000 )
|
||||
Ez ( -0.00000 -0.00000 1.67611 )
|
||||
Ex ( 1.13060 0.00000 0.00000 )
|
||||
Ey ( 0.00000 1.13060 -0.00000 )
|
||||
Ez ( 0.00000 -0.00000 1.67611 )
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 0.000000000 0.000000000 0.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
freq ( 1) = -0.575207 [THz] = -19.186841 [cm-1]
|
||||
freq ( 2) = -0.575207 [THz] = -19.186841 [cm-1]
|
||||
freq ( 3) = 1.353161 [THz] = 45.136589 [cm-1]
|
||||
freq ( 4) = 7.056444 [THz] = 235.377619 [cm-1]
|
||||
freq ( 5) = 7.056444 [THz] = 235.377619 [cm-1]
|
||||
freq ( 6) = 11.573929 [THz] = 386.064716 [cm-1]
|
||||
freq ( 7) = 14.293702 [THz] = 476.786563 [cm-1]
|
||||
freq ( 8) = 14.293702 [THz] = 476.786563 [cm-1]
|
||||
freq ( 9) = 15.901214 [THz] = 530.407398 [cm-1]
|
||||
freq ( 10) = 15.901214 [THz] = 530.407398 [cm-1]
|
||||
freq ( 11) = 16.944212 [THz] = 565.198081 [cm-1]
|
||||
freq ( 12) = 17.147096 [THz] = 571.965559 [cm-1]
|
||||
freq ( 1) = -0.576884 [THz] = -19.242778 [cm-1]
|
||||
freq ( 2) = -0.576884 [THz] = -19.242778 [cm-1]
|
||||
freq ( 3) = 1.352385 [THz] = 45.110697 [cm-1]
|
||||
freq ( 4) = 7.056463 [THz] = 235.378275 [cm-1]
|
||||
freq ( 5) = 7.056463 [THz] = 235.378275 [cm-1]
|
||||
freq ( 6) = 11.573953 [THz] = 386.065527 [cm-1]
|
||||
freq ( 7) = 14.293729 [THz] = 476.787486 [cm-1]
|
||||
freq ( 8) = 14.293729 [THz] = 476.787486 [cm-1]
|
||||
freq ( 9) = 15.901192 [THz] = 530.406688 [cm-1]
|
||||
freq ( 10) = 15.901192 [THz] = 530.406688 [cm-1]
|
||||
freq ( 11) = 16.944182 [THz] = 565.197087 [cm-1]
|
||||
freq ( 12) = 17.147210 [THz] = 571.969345 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
Mode symmetry, D_3d (-3m) point group:
|
||||
|
|
@ -561,36 +561,36 @@
|
|||
freq ( 11 - 11) = 565.2 [cm-1] --> A_2u L_2' I
|
||||
freq ( 12 - 12) = 572.0 [cm-1] --> A_1g L_1 R
|
||||
|
||||
PHONON : 1m56.64s CPU 1m59.36s WALL
|
||||
PHONON : 1m55.46s CPU 1m58.31s WALL
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
phq_init : 13.32s CPU 13.58s WALL ( 1 calls)
|
||||
phq_init : 12.98s CPU 13.26s WALL ( 1 calls)
|
||||
|
||||
phq_init : 13.32s CPU 13.58s WALL ( 1 calls)
|
||||
phq_init : 12.98s CPU 13.26s WALL ( 1 calls)
|
||||
set_drhoc : 0.20s CPU 0.20s WALL ( 3 calls)
|
||||
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
init_us_1 : 0.12s CPU 0.12s WALL ( 1 calls)
|
||||
init_us_1 : 0.11s CPU 0.12s WALL ( 1 calls)
|
||||
newd : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
dvanqq : 0.09s CPU 0.09s WALL ( 1 calls)
|
||||
drho : 0.41s CPU 0.43s WALL ( 1 calls)
|
||||
dvanqq : 0.10s CPU 0.10s WALL ( 1 calls)
|
||||
drho : 0.42s CPU 0.42s WALL ( 1 calls)
|
||||
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
|
||||
solve_e : 21.92s CPU 22.48s WALL ( 1 calls)
|
||||
solve_e : 22.05s CPU 22.57s WALL ( 1 calls)
|
||||
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
zstar_eu : 3.10s CPU 3.15s WALL ( 1 calls)
|
||||
zstar_eu : 3.21s CPU 3.29s WALL ( 1 calls)
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 12.20s CPU 12.43s WALL ( 1 calls)
|
||||
phqscf : 77.26s CPU 79.08s WALL ( 1 calls)
|
||||
dynmat0 : 11.84s CPU 12.12s WALL ( 1 calls)
|
||||
phqscf : 76.26s CPU 78.22s WALL ( 1 calls)
|
||||
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
phqscf : 77.26s CPU 79.08s WALL ( 1 calls)
|
||||
solve_linter : 71.55s CPU 73.32s WALL ( 8 calls)
|
||||
phqscf : 76.26s CPU 78.22s WALL ( 1 calls)
|
||||
solve_linter : 70.39s CPU 72.06s WALL ( 8 calls)
|
||||
drhodv : 0.05s CPU 0.06s WALL ( 8 calls)
|
||||
|
||||
dynmat0 : 12.20s CPU 12.43s WALL ( 1 calls)
|
||||
dynmat0 : 11.84s CPU 12.12s WALL ( 1 calls)
|
||||
dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
dynmatcc : 0.15s CPU 0.15s WALL ( 1 calls)
|
||||
|
|
@ -598,69 +598,69 @@
|
|||
dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
phqscf : 77.26s CPU 79.08s WALL ( 1 calls)
|
||||
solve_linter : 71.55s CPU 73.32s WALL ( 8 calls)
|
||||
phqscf : 76.26s CPU 78.22s WALL ( 1 calls)
|
||||
solve_linter : 70.39s CPU 72.06s WALL ( 8 calls)
|
||||
|
||||
solve_linter : 71.55s CPU 73.32s WALL ( 8 calls)
|
||||
dvqpsi_us : 1.09s CPU 1.11s WALL ( 312 calls)
|
||||
solve_linter : 70.39s CPU 72.06s WALL ( 8 calls)
|
||||
dvqpsi_us : 1.14s CPU 1.16s WALL ( 312 calls)
|
||||
ortho : 0.12s CPU 0.14s WALL ( 1391 calls)
|
||||
cgsolve : 73.38s CPU 75.09s WALL ( 1391 calls)
|
||||
incdrhoscf : 3.80s CPU 3.93s WALL ( 1391 calls)
|
||||
addusddens : 0.81s CPU 0.82s WALL ( 68 calls)
|
||||
vpsifft : 2.43s CPU 2.52s WALL ( 923 calls)
|
||||
dv_of_drho : 0.84s CPU 0.85s WALL ( 107 calls)
|
||||
mix_pot : 0.17s CPU 0.30s WALL ( 67 calls)
|
||||
psymdvscf : 6.28s CPU 6.28s WALL ( 60 calls)
|
||||
newdq : 1.13s CPU 1.15s WALL ( 67 calls)
|
||||
adddvscf : 0.10s CPU 0.09s WALL ( 1157 calls)
|
||||
cgsolve : 72.38s CPU 74.02s WALL ( 1391 calls)
|
||||
incdrhoscf : 3.78s CPU 3.88s WALL ( 1391 calls)
|
||||
addusddens : 0.80s CPU 0.81s WALL ( 68 calls)
|
||||
vpsifft : 2.40s CPU 2.50s WALL ( 923 calls)
|
||||
dv_of_drho : 0.86s CPU 0.88s WALL ( 107 calls)
|
||||
mix_pot : 0.17s CPU 0.29s WALL ( 67 calls)
|
||||
psymdvscf : 6.21s CPU 6.21s WALL ( 60 calls)
|
||||
newdq : 1.12s CPU 1.15s WALL ( 67 calls)
|
||||
adddvscf : 0.11s CPU 0.09s WALL ( 1157 calls)
|
||||
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
|
||||
|
||||
dvqpsi_us : 1.09s CPU 1.11s WALL ( 312 calls)
|
||||
dvqpsi_us_on : 0.25s CPU 0.25s WALL ( 312 calls)
|
||||
dvqpsi_us : 1.14s CPU 1.16s WALL ( 312 calls)
|
||||
dvqpsi_us_on : 0.26s CPU 0.26s WALL ( 312 calls)
|
||||
|
||||
cgsolve : 73.38s CPU 75.09s WALL ( 1391 calls)
|
||||
ch_psi : 72.47s CPU 74.20s WALL ( 38883 calls)
|
||||
cgsolve : 72.38s CPU 74.02s WALL ( 1391 calls)
|
||||
ch_psi : 71.48s CPU 73.15s WALL ( 38811 calls)
|
||||
|
||||
ch_psi : 72.47s CPU 74.20s WALL ( 38883 calls)
|
||||
h_psi : 68.51s CPU 70.08s WALL ( 38883 calls)
|
||||
last : 2.84s CPU 2.92s WALL ( 38883 calls)
|
||||
ch_psi : 71.48s CPU 73.15s WALL ( 38811 calls)
|
||||
h_psi : 67.54s CPU 69.02s WALL ( 38811 calls)
|
||||
last : 2.83s CPU 2.90s WALL ( 38811 calls)
|
||||
|
||||
h_psi : 68.51s CPU 70.08s WALL ( 38883 calls)
|
||||
add_vuspsi : 0.67s CPU 0.76s WALL ( 38883 calls)
|
||||
h_psi : 67.54s CPU 69.02s WALL ( 38811 calls)
|
||||
add_vuspsi : 0.69s CPU 0.78s WALL ( 38811 calls)
|
||||
|
||||
incdrhoscf : 3.80s CPU 3.93s WALL ( 1391 calls)
|
||||
incdrhoscf : 3.78s CPU 3.88s WALL ( 1391 calls)
|
||||
addusdbec : 0.08s CPU 0.07s WALL ( 1547 calls)
|
||||
|
||||
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
|
||||
|
||||
dnsq_bare : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
dnsq_bare : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
dwfc : 0.10s CPU 0.14s WALL ( 112411 calls)
|
||||
swfc : 2.63s CPU 2.98s WALL ( 90285 calls)
|
||||
delta_sphi : 2.75s CPU 2.66s WALL ( 25740 calls)
|
||||
dnsq_orth : 0.44s CPU 0.44s WALL ( 1 calls)
|
||||
d2nsq_bare_k : 11.91s CPU 12.12s WALL ( 15210 calls)
|
||||
swfc : 2.57s CPU 2.89s WALL ( 90285 calls)
|
||||
delta_sphi : 2.88s CPU 2.82s WALL ( 25740 calls)
|
||||
dnsq_orth : 0.45s CPU 0.45s WALL ( 1 calls)
|
||||
d2nsq_bare_k : 11.55s CPU 11.81s WALL ( 15210 calls)
|
||||
dnsq_scf : 0.04s CPU 0.06s WALL ( 58 calls)
|
||||
adddvhubscf : 0.14s CPU 0.15s WALL ( 1625 calls)
|
||||
dynmat_hub_b : 12.03s CPU 12.26s WALL ( 1 calls)
|
||||
dvqhub_barep : 1.40s CPU 1.41s WALL ( 104 calls)
|
||||
dvqhub_barep : 1.40s CPU 1.41s WALL ( 104 calls)
|
||||
dynmat_hub_s : 5.65s CPU 5.67s WALL ( 8 calls)
|
||||
doubleprojqq : 12.86s CPU 12.67s WALL ( 228228 calls)
|
||||
doubleprojqq : 12.86s CPU 12.67s WALL ( 228228 calls)
|
||||
adddvhubscf : 0.15s CPU 0.15s WALL ( 1625 calls)
|
||||
dynmat_hub_b : 11.67s CPU 11.95s WALL ( 1 calls)
|
||||
dvqhub_barep : 1.44s CPU 1.46s WALL ( 104 calls)
|
||||
dvqhub_barep : 1.44s CPU 1.46s WALL ( 104 calls)
|
||||
dynmat_hub_s : 5.80s CPU 5.84s WALL ( 8 calls)
|
||||
doubleprojqq : 12.74s CPU 12.60s WALL ( 228228 calls)
|
||||
doubleprojqq : 12.74s CPU 12.60s WALL ( 228228 calls)
|
||||
|
||||
General routines
|
||||
calbec : 3.82s CPU 3.76s WALL ( 214461 calls)
|
||||
fft : 1.14s CPU 1.18s WALL ( 2309 calls)
|
||||
calbec : 3.67s CPU 3.65s WALL ( 214245 calls)
|
||||
fft : 1.17s CPU 1.22s WALL ( 2309 calls)
|
||||
ffts : 0.07s CPU 0.08s WALL ( 644 calls)
|
||||
fftw : 67.23s CPU 67.83s WALL ( 928802 calls)
|
||||
davcio : 0.25s CPU 0.40s WALL ( 51908 calls)
|
||||
write_rec : 0.10s CPU 0.22s WALL ( 75 calls)
|
||||
fftw : 66.58s CPU 66.89s WALL ( 927050 calls)
|
||||
davcio : 0.25s CPU 0.41s WALL ( 51836 calls)
|
||||
write_rec : 0.10s CPU 0.39s WALL ( 75 calls)
|
||||
|
||||
|
||||
PHONON : 1m56.64s CPU 1m59.36s WALL
|
||||
PHONON : 1m55.46s CPU 1m58.31s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:52: 0 30Oct2018
|
||||
This run was terminated on: 13:23:39 8Nov2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
phonons of LiCoO2 at finite q
|
||||
&inputph
|
||||
prefix = 'LiCoO2',
|
||||
outdir='/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/tempdir/',
|
||||
outdir='/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/',
|
||||
tr2_ph = 1.0d-14,
|
||||
amass(1) = 58.933194,
|
||||
amass(2) = 15.999,
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
|
||||
Program PHONON v.6.3 starts on 30Oct2018 at 13:52: 0
|
||||
Program PHONON v.6.3 starts on 8Nov2018 at 13:23:39
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
|
|
@ -15,7 +15,7 @@
|
|||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
|
||||
Reading data from directory:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/tempdir/LiCoO2.save/
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/LiCoO2.save/
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
||||
|
|
@ -82,7 +82,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Co read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
||||
MD5 check sum: be6bd9f12902551d80f7748aded6479c
|
||||
Pseudo is Ultrasoft + core correction, Zval = 17.0
|
||||
Generated using "atomic" code by A. Dal Corso v.6.3
|
||||
|
|
@ -97,7 +97,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for O read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
|
||||
MD5 check sum: bd3a94f595980770d88934e89ba8e519
|
||||
Pseudo is Ultrasoft + core correction, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso v.6.3MaX
|
||||
|
|
@ -110,7 +110,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 3 for Li read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
|
||||
MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
|
||||
Pseudo is Ultrasoft, Zval = 3.0
|
||||
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
||||
|
|
@ -200,7 +200,7 @@
|
|||
Check: negative core charge= -0.000058
|
||||
|
||||
The potential is recalculated from file :
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/tempdir/_ph0/LiCoO2.save/charge-density
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/_ph0/LiCoO2.save/charge-density
|
||||
|
||||
Number of +U iterations with fixed ns = 0
|
||||
Starting occupations:
|
||||
|
|
@ -215,8 +215,8 @@ atom 1 Tr[ns(na)] = 8.59507
|
|||
0.000 0.000 0.000 0.000 1.000
|
||||
0.464 0.185 0.018 0.333 0.000
|
||||
0.185 0.464 0.333 0.018 0.000
|
||||
0.100 0.251 0.615 0.034 0.000
|
||||
0.251 0.100 0.034 0.615 0.000
|
||||
0.100 0.251 0.616 0.034 0.000
|
||||
0.251 0.100 0.034 0.616 0.000
|
||||
occupations:
|
||||
1.104 0.000 0.000 0.000 0.000
|
||||
0.000 0.707 0.000 -0.000 -0.292
|
||||
|
|
@ -340,12 +340,12 @@ N of occupied +U levels = 8.595073
|
|||
k = 1.3206-0.7625-0.2646 ( 927 PWs) bands (ev):
|
||||
|
||||
-84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609
|
||||
4.6462 5.6904 5.8995 7.0146 8.0242 8.6815 9.3711 9.9317
|
||||
4.6462 5.6904 5.8995 7.0146 8.0242 8.6814 9.3711 9.9317
|
||||
|
||||
k = 1.3206-0.7625-0.0146 ( 930 PWs) bands (ev):
|
||||
|
||||
-84.2594 -47.6484 -47.6217 -47.5610 -33.3696 -8.5510 -7.5738 3.9486
|
||||
4.8938 5.5520 5.9206 6.9295 7.9900 8.6456 9.3791 9.9904
|
||||
4.8938 5.5520 5.9206 6.9295 7.9900 8.6455 9.3791 9.9904
|
||||
|
||||
k = 0.8804-1.0166-0.1764 ( 916 PWs) bands (ev):
|
||||
|
||||
|
|
@ -385,7 +385,7 @@ N of occupied +U levels = 8.595073
|
|||
k = 0.4402-0.2542 0.0736 ( 931 PWs) bands (ev):
|
||||
|
||||
-84.2594 -47.6562 -47.6233 -47.5587 -33.3706 -8.6466 -7.4385 3.9132
|
||||
4.3860 5.7548 5.8561 7.0270 8.2202 8.8735 9.4545 9.7813
|
||||
4.3860 5.7548 5.8561 7.0270 8.2202 8.8735 9.4544 9.7813
|
||||
|
||||
k =-0.8804-1.0166 0.0882 ( 926 PWs) bands (ev):
|
||||
|
||||
|
|
@ -430,7 +430,7 @@ N of occupied +U levels = 8.595073
|
|||
k =-1.3206 0.7625 0.2646 ( 927 PWs) bands (ev):
|
||||
|
||||
-84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609
|
||||
4.6462 5.6904 5.8995 7.0146 8.0242 8.6815 9.3711 9.9317
|
||||
4.6462 5.6904 5.8995 7.0146 8.0242 8.6814 9.3711 9.9317
|
||||
|
||||
k =-1.3206 0.7625 0.5146 ( 940 PWs) bands (ev):
|
||||
|
||||
|
|
@ -534,7 +534,7 @@ N of occupied +U levels = 8.595073
|
|||
k( 40) = ( -1.3206354 0.7624692 0.5146291), wk = 0.0000000
|
||||
|
||||
PseudoPot. # 1 for Co read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
||||
MD5 check sum: be6bd9f12902551d80f7748aded6479c
|
||||
Pseudo is Ultrasoft + core correction, Zval = 17.0
|
||||
Generated using "atomic" code by A. Dal Corso v.6.3
|
||||
|
|
@ -549,7 +549,7 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
|
||||
PseudoPot. # 2 for O read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
|
||||
MD5 check sum: bd3a94f595980770d88934e89ba8e519
|
||||
Pseudo is Ultrasoft + core correction, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso v.6.3MaX
|
||||
|
|
@ -562,7 +562,7 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
|
||||
PseudoPot. # 3 for Li read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
|
||||
MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
|
||||
Pseudo is Ultrasoft, Zval = 3.0
|
||||
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
||||
|
|
@ -627,7 +627,7 @@ N of occupied +U levels = 8.595073
|
|||
k point # 18 out of 20
|
||||
k point # 19 out of 20
|
||||
k point # 20 out of 20
|
||||
PHONON : 24.20s CPU 24.64s WALL
|
||||
PHONON : 23.83s CPU 24.32s WALL
|
||||
|
||||
|
||||
|
||||
|
|
@ -635,74 +635,74 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 25.6 secs av.it.: 8.2
|
||||
iter # 1 total cpu time : 25.3 secs av.it.: 8.2
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-05
|
||||
|
||||
iter # 2 total cpu time : 26.9 secs av.it.: 16.6
|
||||
iter # 2 total cpu time : 26.5 secs av.it.: 16.6
|
||||
thresh= 6.803E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.377E-04
|
||||
|
||||
iter # 3 total cpu time : 28.0 secs av.it.: 15.2
|
||||
iter # 3 total cpu time : 27.6 secs av.it.: 15.2
|
||||
thresh= 1.542E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.408E-05
|
||||
|
||||
iter # 4 total cpu time : 29.1 secs av.it.: 14.6
|
||||
iter # 4 total cpu time : 28.7 secs av.it.: 14.6
|
||||
thresh= 8.005E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.309E-07
|
||||
|
||||
iter # 5 total cpu time : 30.3 secs av.it.: 17.9
|
||||
iter # 5 total cpu time : 29.9 secs av.it.: 17.9
|
||||
thresh= 9.648E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.074E-06
|
||||
|
||||
iter # 6 total cpu time : 31.6 secs av.it.: 17.0
|
||||
iter # 6 total cpu time : 31.1 secs av.it.: 17.0
|
||||
thresh= 1.036E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.516E-08
|
||||
|
||||
iter # 7 total cpu time : 32.8 secs av.it.: 18.4
|
||||
iter # 7 total cpu time : 32.4 secs av.it.: 18.4
|
||||
thresh= 1.586E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.837E-09
|
||||
|
||||
iter # 8 total cpu time : 34.1 secs av.it.: 18.0
|
||||
iter # 8 total cpu time : 33.7 secs av.it.: 18.1
|
||||
thresh= 5.326E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.541E-09
|
||||
|
||||
iter # 9 total cpu time : 35.3 secs av.it.: 15.3
|
||||
thresh= 3.926E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.288E-10
|
||||
iter # 9 total cpu time : 34.9 secs av.it.: 15.2
|
||||
thresh= 3.926E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.286E-10
|
||||
|
||||
iter # 10 total cpu time : 36.5 secs av.it.: 17.8
|
||||
thresh= 1.513E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.949E-11
|
||||
iter # 10 total cpu time : 36.2 secs av.it.: 17.8
|
||||
thresh= 1.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.949E-11
|
||||
|
||||
iter # 11 total cpu time : 37.7 secs av.it.: 16.1
|
||||
thresh= 7.035E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.774E-11
|
||||
iter # 11 total cpu time : 37.5 secs av.it.: 16.1
|
||||
thresh= 7.035E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.743E-11
|
||||
|
||||
iter # 12 total cpu time : 38.9 secs av.it.: 16.1
|
||||
thresh= 5.267E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-11
|
||||
iter # 12 total cpu time : 39.3 secs av.it.: 16.1
|
||||
thresh= 5.238E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.995E-12
|
||||
|
||||
iter # 13 total cpu time : 40.0 secs av.it.: 15.2
|
||||
thresh= 3.209E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.963E-12
|
||||
iter # 13 total cpu time : 40.4 secs av.it.: 15.3
|
||||
thresh= 3.161E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.526E-12
|
||||
|
||||
iter # 14 total cpu time : 41.3 secs av.it.: 18.8
|
||||
thresh= 1.721E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.652E-11
|
||||
iter # 14 total cpu time : 41.7 secs av.it.: 18.9
|
||||
thresh= 1.589E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.493E-11
|
||||
|
||||
iter # 15 total cpu time : 42.7 secs av.it.: 18.6
|
||||
thresh= 5.150E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.883E-11
|
||||
iter # 15 total cpu time : 43.1 secs av.it.: 18.6
|
||||
thresh= 4.993E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.276E-11
|
||||
|
||||
iter # 16 total cpu time : 43.9 secs av.it.: 16.6
|
||||
thresh= 9.942E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-12
|
||||
iter # 16 total cpu time : 44.3 secs av.it.: 16.6
|
||||
thresh= 9.097E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-12
|
||||
|
||||
iter # 17 total cpu time : 45.1 secs av.it.: 17.8
|
||||
thresh= 1.246E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.892E-13
|
||||
iter # 17 total cpu time : 45.7 secs av.it.: 17.9
|
||||
thresh= 1.201E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.032E-13
|
||||
|
||||
iter # 18 total cpu time : 46.4 secs av.it.: 17.6
|
||||
thresh= 7.676E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.118E-14
|
||||
iter # 18 total cpu time : 47.0 secs av.it.: 17.7
|
||||
thresh= 8.386E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.094E-14
|
||||
|
||||
iter # 19 total cpu time : 47.6 secs av.it.: 16.8
|
||||
thresh= 2.668E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.252E-14
|
||||
iter # 19 total cpu time : 48.2 secs av.it.: 17.0
|
||||
thresh= 2.469E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.031E-14
|
||||
|
||||
iter # 20 total cpu time : 48.7 secs av.it.: 14.4
|
||||
thresh= 2.693E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.150E-14
|
||||
iter # 20 total cpu time : 49.3 secs av.it.: 15.3
|
||||
thresh= 2.456E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.316E-14
|
||||
|
||||
iter # 21 total cpu time : 49.7 secs av.it.: 14.0
|
||||
thresh= 2.037E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.069E-14
|
||||
iter # 21 total cpu time : 50.4 secs av.it.: 14.6
|
||||
thresh= 1.821E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.690E-14
|
||||
|
||||
iter # 22 total cpu time : 51.0 secs av.it.: 18.5
|
||||
thresh= 1.438E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.179E-14
|
||||
iter # 22 total cpu time : 51.8 secs av.it.: 18.9
|
||||
thresh= 1.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.329E-13
|
||||
|
||||
iter # 23 total cpu time : 52.2 secs av.it.: 17.1
|
||||
thresh= 2.044E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.647E-15
|
||||
iter # 23 total cpu time : 53.0 secs av.it.: 17.1
|
||||
thresh= 3.646E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.981E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -713,71 +713,71 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 54.6 secs av.it.: 12.5
|
||||
iter # 1 total cpu time : 55.7 secs av.it.: 12.5
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-03
|
||||
|
||||
iter # 2 total cpu time : 55.8 secs av.it.: 17.7
|
||||
iter # 2 total cpu time : 56.9 secs av.it.: 17.7
|
||||
thresh= 3.177E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-02
|
||||
|
||||
iter # 3 total cpu time : 56.9 secs av.it.: 15.2
|
||||
iter # 3 total cpu time : 58.1 secs av.it.: 15.2
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.437E-04
|
||||
|
||||
iter # 4 total cpu time : 58.1 secs av.it.: 16.8
|
||||
iter # 4 total cpu time : 59.3 secs av.it.: 16.8
|
||||
thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.711E-05
|
||||
|
||||
iter # 5 total cpu time : 59.5 secs av.it.: 18.6
|
||||
iter # 5 total cpu time : 60.7 secs av.it.: 18.6
|
||||
thresh= 4.137E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-05
|
||||
|
||||
iter # 6 total cpu time : 60.7 secs av.it.: 16.4
|
||||
thresh= 3.321E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.711E-07
|
||||
iter # 6 total cpu time : 61.9 secs av.it.: 16.4
|
||||
thresh= 3.321E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.705E-07
|
||||
|
||||
iter # 7 total cpu time : 61.9 secs av.it.: 16.2
|
||||
thresh= 8.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.760E-07
|
||||
iter # 7 total cpu time : 63.1 secs av.it.: 16.1
|
||||
thresh= 8.189E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.759E-07
|
||||
|
||||
iter # 8 total cpu time : 63.2 secs av.it.: 18.2
|
||||
thresh= 4.195E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.663E-08
|
||||
iter # 8 total cpu time : 64.4 secs av.it.: 18.3
|
||||
thresh= 4.194E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.666E-08
|
||||
|
||||
iter # 9 total cpu time : 64.4 secs av.it.: 16.6
|
||||
thresh= 2.768E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.321E-08
|
||||
iter # 9 total cpu time : 65.7 secs av.it.: 16.5
|
||||
thresh= 2.769E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.322E-08
|
||||
|
||||
iter # 10 total cpu time : 65.6 secs av.it.: 16.6
|
||||
iter # 10 total cpu time : 66.9 secs av.it.: 16.6
|
||||
thresh= 2.079E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.664E-09
|
||||
|
||||
iter # 11 total cpu time : 66.8 secs av.it.: 17.9
|
||||
thresh= 5.161E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.844E-09
|
||||
iter # 11 total cpu time : 68.2 secs av.it.: 17.9
|
||||
thresh= 5.161E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.849E-09
|
||||
|
||||
iter # 12 total cpu time : 68.0 secs av.it.: 16.4
|
||||
thresh= 6.200E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.170E-10
|
||||
iter # 12 total cpu time : 69.4 secs av.it.: 16.4
|
||||
thresh= 6.204E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.168E-10
|
||||
|
||||
iter # 13 total cpu time : 69.4 secs av.it.: 18.9
|
||||
thresh= 1.082E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.753E-10
|
||||
iter # 13 total cpu time : 70.7 secs av.it.: 18.8
|
||||
thresh= 1.081E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.778E-10
|
||||
|
||||
iter # 14 total cpu time : 70.6 secs av.it.: 16.4
|
||||
thresh= 2.180E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.178E-10
|
||||
iter # 14 total cpu time : 71.9 secs av.it.: 16.4
|
||||
thresh= 2.186E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.184E-10
|
||||
|
||||
iter # 15 total cpu time : 71.8 secs av.it.: 15.8
|
||||
thresh= 1.476E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.635E-11
|
||||
iter # 15 total cpu time : 73.0 secs av.it.: 15.8
|
||||
thresh= 1.478E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.609E-11
|
||||
|
||||
iter # 16 total cpu time : 73.0 secs av.it.: 17.4
|
||||
thresh= 6.808E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.938E-12
|
||||
iter # 16 total cpu time : 74.3 secs av.it.: 17.4
|
||||
thresh= 6.789E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.883E-12
|
||||
|
||||
iter # 17 total cpu time : 74.4 secs av.it.: 18.1
|
||||
thresh= 1.985E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.045E-12
|
||||
iter # 17 total cpu time : 75.6 secs av.it.: 18.1
|
||||
thresh= 1.971E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.153E-12
|
||||
|
||||
iter # 18 total cpu time : 75.7 secs av.it.: 19.5
|
||||
thresh= 1.745E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.745E-12
|
||||
iter # 18 total cpu time : 76.9 secs av.it.: 19.6
|
||||
thresh= 1.776E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.137E-12
|
||||
|
||||
iter # 19 total cpu time : 77.0 secs av.it.: 18.1
|
||||
thresh= 2.957E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.720E-13
|
||||
iter # 19 total cpu time : 78.2 secs av.it.: 18.1
|
||||
thresh= 3.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.968E-13
|
||||
|
||||
iter # 20 total cpu time : 78.3 secs av.it.: 18.2
|
||||
thresh= 9.338E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.578E-14
|
||||
iter # 20 total cpu time : 79.5 secs av.it.: 18.2
|
||||
thresh= 9.470E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.741E-14
|
||||
|
||||
iter # 21 total cpu time : 79.7 secs av.it.: 19.2
|
||||
thresh= 2.753E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.593E-13
|
||||
iter # 21 total cpu time : 80.8 secs av.it.: 19.3
|
||||
thresh= 2.782E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-13
|
||||
|
||||
iter # 22 total cpu time : 81.0 secs av.it.: 17.1
|
||||
thresh= 5.092E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.339E-15
|
||||
iter # 22 total cpu time : 82.1 secs av.it.: 17.2
|
||||
thresh= 5.272E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.332E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -788,98 +788,71 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 83.5 secs av.it.: 13.9
|
||||
iter # 1 total cpu time : 84.7 secs av.it.: 13.9
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-02
|
||||
|
||||
iter # 2 total cpu time : 84.7 secs av.it.: 17.2
|
||||
iter # 2 total cpu time : 85.9 secs av.it.: 17.2
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.690E-01
|
||||
|
||||
iter # 3 total cpu time : 85.9 secs av.it.: 16.9
|
||||
iter # 3 total cpu time : 87.2 secs av.it.: 17.0
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-04
|
||||
|
||||
iter # 4 total cpu time : 87.2 secs av.it.: 17.6
|
||||
iter # 4 total cpu time : 88.4 secs av.it.: 17.6
|
||||
thresh= 1.328E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.363E-04
|
||||
|
||||
iter # 5 total cpu time : 88.3 secs av.it.: 15.1
|
||||
iter # 5 total cpu time : 89.5 secs av.it.: 14.9
|
||||
thresh= 2.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.740E-06
|
||||
|
||||
iter # 6 total cpu time : 89.5 secs av.it.: 17.9
|
||||
thresh= 1.319E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.291E-07
|
||||
iter # 6 total cpu time : 90.8 secs av.it.: 17.9
|
||||
thresh= 1.319E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.289E-07
|
||||
|
||||
iter # 7 total cpu time : 90.7 secs av.it.: 16.7
|
||||
thresh= 8.539E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.632E-08
|
||||
iter # 7 total cpu time : 92.0 secs av.it.: 16.7
|
||||
thresh= 8.538E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.633E-08
|
||||
|
||||
iter # 8 total cpu time : 92.1 secs av.it.: 18.9
|
||||
iter # 8 total cpu time : 93.3 secs av.it.: 18.9
|
||||
thresh= 1.278E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.878E-09
|
||||
|
||||
iter # 9 total cpu time : 93.3 secs av.it.: 17.2
|
||||
thresh= 5.365E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.203E-10
|
||||
iter # 9 total cpu time : 94.5 secs av.it.: 17.1
|
||||
thresh= 5.365E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.387E-10
|
||||
|
||||
iter # 10 total cpu time : 94.6 secs av.it.: 18.4
|
||||
thresh= 3.034E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.876E-09
|
||||
iter # 10 total cpu time : 95.8 secs av.it.: 17.9
|
||||
thresh= 3.064E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.003E-09
|
||||
|
||||
iter # 11 total cpu time : 95.7 secs av.it.: 15.6
|
||||
thresh= 4.331E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.373E-09
|
||||
iter # 11 total cpu time : 96.8 secs av.it.: 13.9
|
||||
thresh= 5.480E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.886E-09
|
||||
|
||||
iter # 12 total cpu time : 96.9 secs av.it.: 15.9
|
||||
thresh= 5.807E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.265E-09
|
||||
iter # 12 total cpu time : 98.0 secs av.it.: 15.8
|
||||
thresh= 6.234E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.371E-09
|
||||
|
||||
iter # 13 total cpu time : 98.1 secs av.it.: 14.9
|
||||
thresh= 7.256E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.548E-09
|
||||
iter # 13 total cpu time : 99.1 secs av.it.: 16.0
|
||||
thresh= 8.586E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.818E-10
|
||||
|
||||
iter # 14 total cpu time : 99.3 secs av.it.: 15.8
|
||||
thresh= 5.048E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.179E-10
|
||||
iter # 14 total cpu time : 100.3 secs av.it.: 16.8
|
||||
thresh= 2.611E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.278E-11
|
||||
|
||||
iter # 15 total cpu time : 100.7 secs av.it.: 18.4
|
||||
thresh= 2.486E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.735E-10
|
||||
iter # 15 total cpu time : 101.7 secs av.it.: 18.9
|
||||
thresh= 8.531E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.239E-11
|
||||
|
||||
iter # 16 total cpu time : 102.0 secs av.it.: 17.7
|
||||
thresh= 1.317E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.208E-11
|
||||
iter # 16 total cpu time : 102.9 secs av.it.: 16.7
|
||||
thresh= 7.899E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.391E-11
|
||||
|
||||
iter # 17 total cpu time : 103.2 secs av.it.: 16.6
|
||||
thresh= 7.217E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.875E-11
|
||||
iter # 17 total cpu time : 103.9 secs av.it.: 14.7
|
||||
thresh= 4.890E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-11
|
||||
|
||||
iter # 18 total cpu time : 104.6 secs av.it.: 17.8
|
||||
thresh= 8.291E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.656E-11
|
||||
iter # 18 total cpu time : 105.1 secs av.it.: 16.2
|
||||
thresh= 3.363E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-12
|
||||
|
||||
iter # 19 total cpu time : 105.8 secs av.it.: 17.2
|
||||
thresh= 9.304E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.988E-11
|
||||
iter # 19 total cpu time : 106.3 secs av.it.: 15.6
|
||||
thresh= 1.289E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.893E-13
|
||||
|
||||
iter # 20 total cpu time : 107.3 secs av.it.: 20.4
|
||||
thresh= 4.459E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.178E-10
|
||||
iter # 20 total cpu time : 107.6 secs av.it.: 19.1
|
||||
thresh= 4.351E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.868E-13
|
||||
|
||||
iter # 21 total cpu time : 108.5 secs av.it.: 17.2
|
||||
thresh= 1.476E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.479E-11
|
||||
iter # 21 total cpu time : 108.8 secs av.it.: 16.4
|
||||
thresh= 6.220E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.681E-13
|
||||
|
||||
iter # 22 total cpu time : 109.7 secs av.it.: 16.6
|
||||
thresh= 4.979E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.450E-13
|
||||
|
||||
iter # 23 total cpu time : 111.1 secs av.it.: 20.1
|
||||
thresh= 3.808E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-12
|
||||
|
||||
iter # 24 total cpu time : 112.3 secs av.it.: 16.6
|
||||
thresh= 1.123E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.084E-13
|
||||
|
||||
iter # 25 total cpu time : 113.3 secs av.it.: 13.6
|
||||
thresh= 6.391E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.884E-13
|
||||
|
||||
iter # 26 total cpu time : 114.4 secs av.it.: 14.6
|
||||
thresh= 5.370E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.726E-13
|
||||
|
||||
iter # 27 total cpu time : 115.7 secs av.it.: 16.4
|
||||
thresh= 6.104E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.723E-13
|
||||
|
||||
iter # 28 total cpu time : 116.9 secs av.it.: 16.2
|
||||
thresh= 6.873E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.100E-13
|
||||
|
||||
iter # 29 total cpu time : 118.0 secs av.it.: 15.8
|
||||
thresh= 4.583E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.149E-13
|
||||
|
||||
iter # 30 total cpu time : 119.3 secs av.it.: 18.2
|
||||
thresh= 3.389E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.851E-14
|
||||
|
||||
iter # 31 total cpu time : 120.6 secs av.it.: 17.1
|
||||
thresh= 2.419E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.502E-15
|
||||
iter # 22 total cpu time : 110.0 secs av.it.: 17.0
|
||||
thresh= 5.178E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -890,71 +863,71 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 122.9 secs av.it.: 12.5
|
||||
iter # 1 total cpu time : 112.5 secs av.it.: 12.5
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-03
|
||||
|
||||
iter # 2 total cpu time : 124.2 secs av.it.: 17.7
|
||||
iter # 2 total cpu time : 113.7 secs av.it.: 17.7
|
||||
thresh= 3.177E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.572E-02
|
||||
|
||||
iter # 3 total cpu time : 125.4 secs av.it.: 15.2
|
||||
iter # 3 total cpu time : 114.8 secs av.it.: 15.2
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.435E-04
|
||||
|
||||
iter # 4 total cpu time : 126.6 secs av.it.: 16.8
|
||||
thresh= 1.560E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-05
|
||||
iter # 4 total cpu time : 116.0 secs av.it.: 16.9
|
||||
thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-05
|
||||
|
||||
iter # 5 total cpu time : 128.1 secs av.it.: 18.7
|
||||
iter # 5 total cpu time : 117.3 secs av.it.: 18.7
|
||||
thresh= 4.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-05
|
||||
|
||||
iter # 6 total cpu time : 129.3 secs av.it.: 16.4
|
||||
thresh= 3.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.702E-07
|
||||
iter # 6 total cpu time : 118.5 secs av.it.: 16.4
|
||||
thresh= 3.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.700E-07
|
||||
|
||||
iter # 7 total cpu time : 130.5 secs av.it.: 16.1
|
||||
thresh= 8.186E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.756E-07
|
||||
iter # 7 total cpu time : 119.7 secs av.it.: 16.1
|
||||
thresh= 8.185E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.755E-07
|
||||
|
||||
iter # 8 total cpu time : 131.8 secs av.it.: 18.3
|
||||
thresh= 4.191E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.665E-08
|
||||
iter # 8 total cpu time : 121.0 secs av.it.: 18.3
|
||||
thresh= 4.190E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.670E-08
|
||||
|
||||
iter # 9 total cpu time : 133.0 secs av.it.: 16.4
|
||||
thresh= 2.769E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.325E-08
|
||||
iter # 9 total cpu time : 122.2 secs av.it.: 16.6
|
||||
thresh= 2.769E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.328E-08
|
||||
|
||||
iter # 10 total cpu time : 134.2 secs av.it.: 16.5
|
||||
thresh= 2.080E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.647E-09
|
||||
iter # 10 total cpu time : 123.4 secs av.it.: 16.6
|
||||
thresh= 2.080E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.650E-09
|
||||
|
||||
iter # 11 total cpu time : 135.4 secs av.it.: 18.0
|
||||
thresh= 5.145E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.803E-09
|
||||
iter # 11 total cpu time : 124.6 secs av.it.: 17.9
|
||||
thresh= 5.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.809E-09
|
||||
|
||||
iter # 12 total cpu time : 136.6 secs av.it.: 16.4
|
||||
thresh= 6.167E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.171E-10
|
||||
iter # 12 total cpu time : 125.8 secs av.it.: 16.4
|
||||
thresh= 6.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-10
|
||||
|
||||
iter # 13 total cpu time : 138.0 secs av.it.: 18.9
|
||||
thresh= 1.082E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.637E-10
|
||||
iter # 13 total cpu time : 127.1 secs av.it.: 18.9
|
||||
thresh= 1.082E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.623E-10
|
||||
|
||||
iter # 14 total cpu time : 139.3 secs av.it.: 16.6
|
||||
thresh= 2.153E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.143E-10
|
||||
iter # 14 total cpu time : 128.3 secs av.it.: 16.6
|
||||
thresh= 2.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.142E-10
|
||||
|
||||
iter # 15 total cpu time : 140.6 secs av.it.: 15.9
|
||||
thresh= 1.464E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.747E-11
|
||||
iter # 15 total cpu time : 129.5 secs av.it.: 15.8
|
||||
thresh= 1.463E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.761E-11
|
||||
|
||||
iter # 16 total cpu time : 142.5 secs av.it.: 17.4
|
||||
thresh= 6.890E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.185E-12
|
||||
iter # 16 total cpu time : 130.7 secs av.it.: 17.4
|
||||
thresh= 6.900E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.223E-12
|
||||
|
||||
iter # 17 total cpu time : 143.7 secs av.it.: 18.1
|
||||
thresh= 2.046E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.668E-12
|
||||
iter # 17 total cpu time : 132.0 secs av.it.: 18.0
|
||||
thresh= 2.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.631E-12
|
||||
|
||||
iter # 18 total cpu time : 145.1 secs av.it.: 19.6
|
||||
thresh= 1.633E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.178E-12
|
||||
iter # 18 total cpu time : 133.3 secs av.it.: 19.6
|
||||
thresh= 1.622E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.959E-12
|
||||
|
||||
iter # 19 total cpu time : 146.4 secs av.it.: 18.1
|
||||
thresh= 2.679E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.693E-13
|
||||
iter # 19 total cpu time : 134.6 secs av.it.: 18.1
|
||||
thresh= 2.638E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.533E-13
|
||||
|
||||
iter # 20 total cpu time : 147.7 secs av.it.: 18.4
|
||||
thresh= 8.771E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.953E-14
|
||||
iter # 20 total cpu time : 135.9 secs av.it.: 18.4
|
||||
thresh= 8.680E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.940E-14
|
||||
|
||||
iter # 21 total cpu time : 149.0 secs av.it.: 19.2
|
||||
thresh= 2.637E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.831E-13
|
||||
iter # 21 total cpu time : 137.2 secs av.it.: 19.2
|
||||
thresh= 2.634E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.756E-13
|
||||
|
||||
iter # 22 total cpu time : 150.3 secs av.it.: 17.0
|
||||
thresh= 4.279E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.267E-15
|
||||
iter # 22 total cpu time : 138.5 secs av.it.: 17.1
|
||||
thresh= 4.190E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.704E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -965,23 +938,23 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 154.0 secs av.it.: 12.1
|
||||
iter # 1 total cpu time : 141.9 secs av.it.: 12.1
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-07
|
||||
|
||||
iter # 2 total cpu time : 157.2 secs av.it.: 23.4
|
||||
iter # 2 total cpu time : 145.0 secs av.it.: 23.3
|
||||
thresh= 6.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.377E-09
|
||||
|
||||
iter # 3 total cpu time : 160.4 secs av.it.: 24.0
|
||||
iter # 3 total cpu time : 148.2 secs av.it.: 24.0
|
||||
thresh= 4.876E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-10
|
||||
|
||||
iter # 4 total cpu time : 163.5 secs av.it.: 22.8
|
||||
iter # 4 total cpu time : 151.2 secs av.it.: 22.8
|
||||
thresh= 1.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-12
|
||||
|
||||
iter # 5 total cpu time : 166.7 secs av.it.: 23.8
|
||||
thresh= 1.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.171E-14
|
||||
iter # 5 total cpu time : 154.4 secs av.it.: 23.8
|
||||
thresh= 1.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.178E-14
|
||||
|
||||
iter # 6 total cpu time : 169.9 secs av.it.: 24.6
|
||||
thresh= 2.042E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.488E-15
|
||||
iter # 6 total cpu time : 157.6 secs av.it.: 24.6
|
||||
thresh= 2.044E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.495E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -992,23 +965,23 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 173.4 secs av.it.: 12.1
|
||||
iter # 1 total cpu time : 161.1 secs av.it.: 12.1
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-07
|
||||
|
||||
iter # 2 total cpu time : 177.0 secs av.it.: 23.3
|
||||
iter # 2 total cpu time : 164.2 secs av.it.: 23.3
|
||||
thresh= 6.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.377E-09
|
||||
|
||||
iter # 3 total cpu time : 180.5 secs av.it.: 24.0
|
||||
iter # 3 total cpu time : 167.4 secs av.it.: 24.0
|
||||
thresh= 4.876E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-10
|
||||
|
||||
iter # 4 total cpu time : 184.2 secs av.it.: 22.8
|
||||
iter # 4 total cpu time : 170.5 secs av.it.: 22.8
|
||||
thresh= 1.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.019E-12
|
||||
|
||||
iter # 5 total cpu time : 187.6 secs av.it.: 23.8
|
||||
thresh= 1.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.171E-14
|
||||
iter # 5 total cpu time : 173.6 secs av.it.: 23.8
|
||||
thresh= 1.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.169E-14
|
||||
|
||||
iter # 6 total cpu time : 190.9 secs av.it.: 24.7
|
||||
thresh= 2.042E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.487E-15
|
||||
iter # 6 total cpu time : 176.9 secs av.it.: 24.7
|
||||
thresh= 2.042E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -1019,19 +992,19 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 193.9 secs av.it.: 6.5
|
||||
iter # 1 total cpu time : 179.7 secs av.it.: 6.5
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.345E-08
|
||||
|
||||
iter # 2 total cpu time : 196.8 secs av.it.: 20.0
|
||||
iter # 2 total cpu time : 182.4 secs av.it.: 20.1
|
||||
thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.138E-09
|
||||
|
||||
iter # 3 total cpu time : 199.6 secs av.it.: 20.5
|
||||
iter # 3 total cpu time : 185.2 secs av.it.: 20.5
|
||||
thresh= 5.601E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.938E-12
|
||||
|
||||
iter # 4 total cpu time : 202.7 secs av.it.: 21.9
|
||||
iter # 4 total cpu time : 188.1 secs av.it.: 21.9
|
||||
thresh= 2.990E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.407E-13
|
||||
|
||||
iter # 5 total cpu time : 205.7 secs av.it.: 21.6
|
||||
iter # 5 total cpu time : 191.0 secs av.it.: 21.6
|
||||
thresh= 6.639E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.840E-15
|
||||
|
||||
End of self-consistent calculation
|
||||
|
|
@ -1043,22 +1016,22 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 209.6 secs av.it.: 13.9
|
||||
iter # 1 total cpu time : 195.0 secs av.it.: 13.9
|
||||
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.118E-06
|
||||
|
||||
iter # 2 total cpu time : 212.6 secs av.it.: 21.9
|
||||
iter # 2 total cpu time : 198.9 secs av.it.: 21.9
|
||||
thresh= 2.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.755E-08
|
||||
|
||||
iter # 3 total cpu time : 215.8 secs av.it.: 22.6
|
||||
iter # 3 total cpu time : 202.0 secs av.it.: 22.6
|
||||
thresh= 1.660E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-10
|
||||
|
||||
iter # 4 total cpu time : 219.0 secs av.it.: 22.6
|
||||
iter # 4 total cpu time : 205.1 secs av.it.: 22.6
|
||||
thresh= 1.286E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.624E-12
|
||||
|
||||
iter # 5 total cpu time : 222.1 secs av.it.: 22.8
|
||||
iter # 5 total cpu time : 208.1 secs av.it.: 22.8
|
||||
thresh= 2.574E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.004E-14
|
||||
|
||||
iter # 6 total cpu time : 225.4 secs av.it.: 23.6
|
||||
iter # 6 total cpu time : 211.2 secs av.it.: 23.6
|
||||
thresh= 2.001E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.128E-16
|
||||
|
||||
End of self-consistent calculation
|
||||
|
|
@ -1075,33 +1048,33 @@ N of occupied +U levels = 8.595073
|
|||
q = ( 0.000000000 0.000000000 0.250000000 )
|
||||
|
||||
**************************************************************************
|
||||
freq ( 1) = 0.600808 [THz] = 20.040781 [cm-1]
|
||||
freq ( 2) = 0.600808 [THz] = 20.040781 [cm-1]
|
||||
freq ( 3) = 5.150915 [THz] = 171.816033 [cm-1]
|
||||
freq ( 4) = 6.804022 [THz] = 226.957740 [cm-1]
|
||||
freq ( 5) = 6.804022 [THz] = 226.957740 [cm-1]
|
||||
freq ( 6) = 14.183095 [THz] = 473.097122 [cm-1]
|
||||
freq ( 7) = 14.183095 [THz] = 473.097122 [cm-1]
|
||||
freq ( 8) = 14.757485 [THz] = 492.256699 [cm-1]
|
||||
freq ( 9) = 15.878637 [THz] = 529.654304 [cm-1]
|
||||
freq ( 10) = 15.878637 [THz] = 529.654304 [cm-1]
|
||||
freq ( 11) = 18.060929 [THz] = 602.447759 [cm-1]
|
||||
freq ( 12) = 19.616000 [THz] = 654.319313 [cm-1]
|
||||
freq ( 1) = 0.590871 [THz] = 19.709325 [cm-1]
|
||||
freq ( 2) = 0.590871 [THz] = 19.709325 [cm-1]
|
||||
freq ( 3) = 5.147881 [THz] = 171.714839 [cm-1]
|
||||
freq ( 4) = 6.803964 [THz] = 226.955817 [cm-1]
|
||||
freq ( 5) = 6.803964 [THz] = 226.955817 [cm-1]
|
||||
freq ( 6) = 14.184502 [THz] = 473.144073 [cm-1]
|
||||
freq ( 7) = 14.184502 [THz] = 473.144073 [cm-1]
|
||||
freq ( 8) = 14.757726 [THz] = 492.264762 [cm-1]
|
||||
freq ( 9) = 15.878460 [THz] = 529.648405 [cm-1]
|
||||
freq ( 10) = 15.878460 [THz] = 529.648405 [cm-1]
|
||||
freq ( 11) = 18.060668 [THz] = 602.439043 [cm-1]
|
||||
freq ( 12) = 19.615841 [THz] = 654.314026 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
Mode symmetry, C_3v (3m) point group:
|
||||
|
||||
freq ( 1 - 2) = 20.0 [cm-1] --> E L_3
|
||||
freq ( 3 - 3) = 171.8 [cm-1] --> A_1 L_1
|
||||
freq ( 1 - 2) = 19.7 [cm-1] --> E L_3
|
||||
freq ( 3 - 3) = 171.7 [cm-1] --> A_1 L_1
|
||||
freq ( 4 - 5) = 227.0 [cm-1] --> E L_3
|
||||
freq ( 6 - 7) = 473.1 [cm-1] --> E L_3
|
||||
freq ( 8 - 8) = 492.3 [cm-1] --> A_1 L_1
|
||||
freq ( 9 - 10) = 529.7 [cm-1] --> E L_3
|
||||
freq ( 9 - 10) = 529.6 [cm-1] --> E L_3
|
||||
freq ( 11 - 11) = 602.4 [cm-1] --> A_1 L_1
|
||||
freq ( 12 - 12) = 654.3 [cm-1] --> A_1 L_1
|
||||
|
||||
init_run : 0.23s CPU 0.23s WALL ( 1 calls)
|
||||
electrons : 1.92s CPU 1.96s WALL ( 1 calls)
|
||||
electrons : 1.92s CPU 1.93s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
|
@ -1109,138 +1082,138 @@ N of occupied +U levels = 8.595073
|
|||
hinit0 : 0.19s CPU 0.19s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.92s CPU 1.96s WALL ( 1 calls)
|
||||
c_bands : 1.92s CPU 1.93s WALL ( 1 calls)
|
||||
v_of_rho : 0.02s CPU 0.02s WALL ( 2 calls)
|
||||
newd : 0.02s CPU 0.02s WALL ( 2 calls)
|
||||
newd : 0.01s CPU 0.02s WALL ( 2 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.25s CPU 0.22s WALL ( 3460 calls)
|
||||
cegterg : 1.75s CPU 1.79s WALL ( 40 calls)
|
||||
init_us_2 : 0.24s CPU 0.21s WALL ( 3280 calls)
|
||||
cegterg : 1.76s CPU 1.77s WALL ( 40 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 147.89s CPU 151.01s WALL ( 79989 calls)
|
||||
s_psi : 3.90s CPU 4.14s WALL ( 303595 calls)
|
||||
h_psi : 137.13s CPU 139.97s WALL ( 75271 calls)
|
||||
s_psi : 3.78s CPU 4.01s WALL ( 293979 calls)
|
||||
g_psi : 0.00s CPU 0.01s WALL ( 563 calls)
|
||||
cdiaghg : 0.38s CPU 0.38s WALL ( 603 calls)
|
||||
cdiaghg : 0.39s CPU 0.39s WALL ( 603 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:pot : 146.43s CPU 149.44s WALL ( 79989 calls)
|
||||
h_psi:calbec : 2.66s CPU 2.55s WALL ( 79989 calls)
|
||||
vloc_psi : 142.28s CPU 145.10s WALL ( 79989 calls)
|
||||
add_vuspsi : 1.35s CPU 1.61s WALL ( 79989 calls)
|
||||
vhpsi : 1.27s CPU 1.34s WALL ( 79989 calls)
|
||||
h_psi:pot : 135.78s CPU 138.54s WALL ( 75271 calls)
|
||||
h_psi:calbec : 2.41s CPU 2.30s WALL ( 75271 calls)
|
||||
vloc_psi : 131.98s CPU 134.55s WALL ( 75271 calls)
|
||||
add_vuspsi : 1.27s CPU 1.52s WALL ( 75271 calls)
|
||||
vhpsi : 1.15s CPU 1.21s WALL ( 75271 calls)
|
||||
|
||||
General routines
|
||||
calbec : 7.05s CPU 6.96s WALL ( 387944 calls)
|
||||
fft : 1.27s CPU 1.34s WALL ( 2620 calls)
|
||||
ffts : 0.07s CPU 0.08s WALL ( 650 calls)
|
||||
fftw : 146.35s CPU 146.77s WALL ( 1920900 calls)
|
||||
interpolate : 0.15s CPU 0.19s WALL ( 302 calls)
|
||||
davcio : 0.51s CPU 0.75s WALL ( 111691 calls)
|
||||
calbec : 6.52s CPU 6.32s WALL ( 373430 calls)
|
||||
fft : 1.06s CPU 1.10s WALL ( 2476 calls)
|
||||
ffts : 0.07s CPU 0.08s WALL ( 632 calls)
|
||||
fftw : 134.21s CPU 134.79s WALL ( 1808488 calls)
|
||||
interpolate : 0.15s CPU 0.18s WALL ( 284 calls)
|
||||
davcio : 0.48s CPU 0.73s WALL ( 104876 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatt_xy : 16.70s CPU 19.32s WALL ( 1924170 calls)
|
||||
fft_scatt_yz : 38.65s CPU 37.32s WALL ( 1924170 calls)
|
||||
fft_scatt_xy : 15.46s CPU 17.35s WALL ( 1811596 calls)
|
||||
fft_scatt_yz : 31.64s CPU 31.52s WALL ( 1811596 calls)
|
||||
|
||||
Hubbard U routines
|
||||
vhpsi : 1.27s CPU 1.34s WALL ( 79989 calls)
|
||||
vhpsi : 1.15s CPU 1.21s WALL ( 75271 calls)
|
||||
|
||||
PHONON : 3m41.89s CPU 3m46.60s WALL
|
||||
PHONON : 3m27.91s CPU 3m32.65s WALL
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
phq_init : 21.03s CPU 21.43s WALL ( 1 calls)
|
||||
phq_init : 20.70s CPU 21.15s WALL ( 1 calls)
|
||||
|
||||
phq_init : 21.03s CPU 21.43s WALL ( 1 calls)
|
||||
phq_init : 20.70s CPU 21.15s WALL ( 1 calls)
|
||||
set_drhoc : 0.20s CPU 0.20s WALL ( 3 calls)
|
||||
init_vloc : 0.04s CPU 0.05s WALL ( 2 calls)
|
||||
init_us_1 : 0.24s CPU 0.24s WALL ( 2 calls)
|
||||
newd : 0.02s CPU 0.02s WALL ( 2 calls)
|
||||
dvanqq : 0.12s CPU 0.12s WALL ( 1 calls)
|
||||
drho : 0.60s CPU 0.61s WALL ( 1 calls)
|
||||
init_vloc : 0.05s CPU 0.05s WALL ( 2 calls)
|
||||
init_us_1 : 0.23s CPU 0.23s WALL ( 2 calls)
|
||||
newd : 0.01s CPU 0.02s WALL ( 2 calls)
|
||||
dvanqq : 0.11s CPU 0.11s WALL ( 1 calls)
|
||||
drho : 0.61s CPU 0.61s WALL ( 1 calls)
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 19.40s CPU 19.78s WALL ( 1 calls)
|
||||
phqscf : 197.69s CPU 201.95s WALL ( 1 calls)
|
||||
dynmat0 : 19.06s CPU 19.49s WALL ( 1 calls)
|
||||
phqscf : 184.08s CPU 188.32s WALL ( 1 calls)
|
||||
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
phqscf : 197.69s CPU 201.95s WALL ( 1 calls)
|
||||
solve_linter : 188.31s CPU 192.52s WALL ( 8 calls)
|
||||
phqscf : 184.08s CPU 188.32s WALL ( 1 calls)
|
||||
solve_linter : 174.43s CPU 178.28s WALL ( 8 calls)
|
||||
drhodv : 0.08s CPU 0.08s WALL ( 8 calls)
|
||||
|
||||
dynmat0 : 19.40s CPU 19.78s WALL ( 1 calls)
|
||||
dynmat0 : 19.06s CPU 19.49s WALL ( 1 calls)
|
||||
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
dynmatcc : 0.15s CPU 0.14s WALL ( 1 calls)
|
||||
dynmatcc : 0.15s CPU 0.15s WALL ( 1 calls)
|
||||
|
||||
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
phqscf : 197.69s CPU 201.95s WALL ( 1 calls)
|
||||
solve_linter : 188.31s CPU 192.52s WALL ( 8 calls)
|
||||
phqscf : 184.08s CPU 188.32s WALL ( 1 calls)
|
||||
solve_linter : 174.43s CPU 178.28s WALL ( 8 calls)
|
||||
|
||||
solve_linter : 188.31s CPU 192.52s WALL ( 8 calls)
|
||||
dvqpsi_us : 0.87s CPU 0.89s WALL ( 240 calls)
|
||||
ortho : 0.25s CPU 0.29s WALL ( 2880 calls)
|
||||
cgsolve : 156.80s CPU 160.06s WALL ( 2880 calls)
|
||||
incdrhoscf : 8.25s CPU 8.45s WALL ( 2880 calls)
|
||||
addusddens : 1.62s CPU 1.63s WALL ( 129 calls)
|
||||
vpsifft : 7.33s CPU 7.59s WALL ( 2640 calls)
|
||||
dv_of_drho : 1.09s CPU 1.09s WALL ( 144 calls)
|
||||
mix_pot : 0.26s CPU 0.40s WALL ( 121 calls)
|
||||
psymdvscf : 5.93s CPU 5.94s WALL ( 121 calls)
|
||||
newdq : 1.63s CPU 1.70s WALL ( 121 calls)
|
||||
adddvscf : 0.25s CPU 0.21s WALL ( 2640 calls)
|
||||
solve_linter : 174.43s CPU 178.28s WALL ( 8 calls)
|
||||
dvqpsi_us : 0.85s CPU 0.88s WALL ( 240 calls)
|
||||
ortho : 0.23s CPU 0.27s WALL ( 2700 calls)
|
||||
cgsolve : 145.21s CPU 148.21s WALL ( 2700 calls)
|
||||
incdrhoscf : 7.51s CPU 7.67s WALL ( 2700 calls)
|
||||
addusddens : 1.49s CPU 1.49s WALL ( 120 calls)
|
||||
vpsifft : 6.62s CPU 6.87s WALL ( 2460 calls)
|
||||
dv_of_drho : 1.00s CPU 1.01s WALL ( 135 calls)
|
||||
mix_pot : 0.29s CPU 0.41s WALL ( 112 calls)
|
||||
psymdvscf : 5.62s CPU 5.62s WALL ( 112 calls)
|
||||
newdq : 1.53s CPU 1.59s WALL ( 112 calls)
|
||||
adddvscf : 0.23s CPU 0.19s WALL ( 2460 calls)
|
||||
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
|
||||
|
||||
dvqpsi_us : 0.87s CPU 0.89s WALL ( 240 calls)
|
||||
dvqpsi_us_on : 0.19s CPU 0.20s WALL ( 240 calls)
|
||||
dvqpsi_us : 0.85s CPU 0.88s WALL ( 240 calls)
|
||||
dvqpsi_us_on : 0.19s CPU 0.19s WALL ( 240 calls)
|
||||
|
||||
cgsolve : 156.80s CPU 160.06s WALL ( 2880 calls)
|
||||
ch_psi : 154.71s CPU 158.18s WALL ( 79346 calls)
|
||||
cgsolve : 145.21s CPU 148.21s WALL ( 2700 calls)
|
||||
ch_psi : 143.41s CPU 146.55s WALL ( 74628 calls)
|
||||
|
||||
ch_psi : 154.71s CPU 158.18s WALL ( 79346 calls)
|
||||
h_psi : 147.89s CPU 151.01s WALL ( 79989 calls)
|
||||
last : 5.88s CPU 6.12s WALL ( 79346 calls)
|
||||
ch_psi : 143.41s CPU 146.55s WALL ( 74628 calls)
|
||||
h_psi : 137.13s CPU 139.97s WALL ( 75271 calls)
|
||||
last : 5.41s CPU 5.64s WALL ( 74628 calls)
|
||||
|
||||
h_psi : 147.89s CPU 151.01s WALL ( 79989 calls)
|
||||
add_vuspsi : 1.35s CPU 1.61s WALL ( 79989 calls)
|
||||
h_psi : 137.13s CPU 139.97s WALL ( 75271 calls)
|
||||
add_vuspsi : 1.27s CPU 1.52s WALL ( 75271 calls)
|
||||
|
||||
incdrhoscf : 8.25s CPU 8.45s WALL ( 2880 calls)
|
||||
addusdbec : 0.17s CPU 0.16s WALL ( 3120 calls)
|
||||
incdrhoscf : 7.51s CPU 7.67s WALL ( 2700 calls)
|
||||
addusdbec : 0.15s CPU 0.13s WALL ( 2940 calls)
|
||||
|
||||
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
|
||||
|
||||
dnsq_bare : 0.10s CPU 0.10s WALL ( 1 calls)
|
||||
dwfc : 0.31s CPU 0.41s WALL ( 277900 calls)
|
||||
swfc : 4.27s CPU 4.67s WALL ( 141300 calls)
|
||||
swfc : 4.31s CPU 4.71s WALL ( 141300 calls)
|
||||
delta_sphi : 2.78s CPU 2.73s WALL ( 25200 calls)
|
||||
dnsq_orth : 0.69s CPU 0.70s WALL ( 1 calls)
|
||||
d2nsq_bare_k : 18.92s CPU 19.28s WALL ( 23400 calls)
|
||||
dnsq_scf : 0.09s CPU 0.13s WALL ( 113 calls)
|
||||
adddvhubscf : 0.26s CPU 0.26s WALL ( 2640 calls)
|
||||
dynmat_hub_b : 19.22s CPU 19.60s WALL ( 1 calls)
|
||||
dvqhub_barep : 2.40s CPU 2.41s WALL ( 160 calls)
|
||||
dvqhub_barep : 2.40s CPU 2.41s WALL ( 160 calls)
|
||||
dynmat_hub_s : 9.29s CPU 9.32s WALL ( 8 calls)
|
||||
doubleprojqq : 20.60s CPU 20.28s WALL ( 351120 calls)
|
||||
doubleprojqq : 20.60s CPU 20.28s WALL ( 351120 calls)
|
||||
dnsq_orth : 0.70s CPU 0.70s WALL ( 1 calls)
|
||||
d2nsq_bare_k : 18.59s CPU 18.98s WALL ( 23400 calls)
|
||||
dnsq_scf : 0.09s CPU 0.12s WALL ( 104 calls)
|
||||
adddvhubscf : 0.24s CPU 0.24s WALL ( 2460 calls)
|
||||
dynmat_hub_b : 18.88s CPU 19.31s WALL ( 1 calls)
|
||||
dvqhub_barep : 2.48s CPU 2.50s WALL ( 160 calls)
|
||||
dvqhub_barep : 2.48s CPU 2.50s WALL ( 160 calls)
|
||||
dynmat_hub_s : 9.56s CPU 9.58s WALL ( 8 calls)
|
||||
doubleprojqq : 20.39s CPU 20.11s WALL ( 351120 calls)
|
||||
doubleprojqq : 20.39s CPU 20.11s WALL ( 351120 calls)
|
||||
|
||||
General routines
|
||||
calbec : 7.05s CPU 6.96s WALL ( 387944 calls)
|
||||
fft : 1.27s CPU 1.34s WALL ( 2620 calls)
|
||||
ffts : 0.07s CPU 0.08s WALL ( 650 calls)
|
||||
fftw : 146.35s CPU 146.77s WALL ( 1920900 calls)
|
||||
davcio : 0.51s CPU 0.75s WALL ( 111691 calls)
|
||||
write_rec : 0.15s CPU 0.19s WALL ( 129 calls)
|
||||
calbec : 6.52s CPU 6.32s WALL ( 373430 calls)
|
||||
fft : 1.06s CPU 1.10s WALL ( 2476 calls)
|
||||
ffts : 0.07s CPU 0.08s WALL ( 632 calls)
|
||||
fftw : 134.21s CPU 134.79s WALL ( 1808488 calls)
|
||||
davcio : 0.48s CPU 0.73s WALL ( 104876 calls)
|
||||
write_rec : 0.13s CPU 0.53s WALL ( 120 calls)
|
||||
|
||||
|
||||
PHONON : 3m41.89s CPU 3m46.60s WALL
|
||||
PHONON : 3m27.91s CPU 3m32.65s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:55:47 30Oct2018
|
||||
This run was terminated on: 13:27:12 8Nov2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
|
|
@ -2,8 +2,8 @@
|
|||
calculation='scf',
|
||||
restart_mode='from_scratch',
|
||||
prefix='LiCoO2'
|
||||
pseudo_dir = '/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/',
|
||||
outdir='/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/tempdir/'
|
||||
pseudo_dir = '/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/',
|
||||
outdir='/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/'
|
||||
/
|
||||
&system
|
||||
ibrav = 5,
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
|
||||
Program PWSCF v.6.3 starts on 30Oct2018 at 13:49:56
|
||||
Program PWSCF v.6.3 starts on 8Nov2018 at 13:21:35
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
|
|
@ -64,7 +64,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Co read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
||||
MD5 check sum: be6bd9f12902551d80f7748aded6479c
|
||||
Pseudo is Ultrasoft + core correction, Zval = 17.0
|
||||
Generated using "atomic" code by A. Dal Corso v.6.3
|
||||
|
|
@ -79,7 +79,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for O read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
|
||||
MD5 check sum: bd3a94f595980770d88934e89ba8e519
|
||||
Pseudo is Ultrasoft + core correction, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso v.6.3MaX
|
||||
|
|
@ -92,7 +92,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 3 for Li read from file:
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
|
||||
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
|
||||
MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
|
||||
Pseudo is Ultrasoft, Zval = 3.0
|
||||
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
||||
|
|
@ -199,10 +199,10 @@ atom 1 Tr[ns(na)] = 8.08165
|
|||
0.377 0.377 1.095 1.095 1.096
|
||||
eigenvectors:
|
||||
0.000 0.000 0.000 0.000 1.000
|
||||
0.446 0.193 0.019 0.343 0.000
|
||||
0.193 0.446 0.343 0.019 0.000
|
||||
0.109 0.252 0.605 0.033 0.000
|
||||
0.252 0.109 0.033 0.605 0.000
|
||||
0.445 0.194 0.019 0.343 0.000
|
||||
0.194 0.445 0.343 0.019 0.000
|
||||
0.110 0.252 0.606 0.033 0.000
|
||||
0.252 0.110 0.033 0.606 0.000
|
||||
occupations:
|
||||
1.096 0.000 0.000 0.000 0.000
|
||||
0.000 0.637 0.000 -0.000 -0.345
|
||||
|
|
@ -232,7 +232,7 @@ N of occupied +U levels = 8.081645
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.14E-03, avg # of iterations = 4.1
|
||||
|
||||
total cpu time spent up to now is 1.8 secs
|
||||
total cpu time spent up to now is 1.7 secs
|
||||
|
||||
total energy = -372.86956833 Ry
|
||||
Harris-Foulkes estimate = -372.93759612 Ry
|
||||
|
|
@ -312,7 +312,7 @@ N of occupied +U levels = 8.081645
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.90E-09, avg # of iterations = 3.1
|
||||
|
||||
total cpu time spent up to now is 3.2 secs
|
||||
total cpu time spent up to now is 3.1 secs
|
||||
|
||||
total energy = -372.89228718 Ry
|
||||
Harris-Foulkes estimate = -372.89228718 Ry
|
||||
|
|
@ -322,7 +322,7 @@ N of occupied +U levels = 8.081645
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.05E-10, avg # of iterations = 3.9
|
||||
|
||||
total cpu time spent up to now is 3.4 secs
|
||||
total cpu time spent up to now is 3.3 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
|
|
@ -342,7 +342,7 @@ N of occupied +U levels = 8.081645
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.14E-12, avg # of iterations = 3.3
|
||||
|
||||
total cpu time spent up to now is 3.7 secs
|
||||
total cpu time spent up to now is 3.6 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
|
|
@ -352,7 +352,7 @@ N of occupied +U levels = 8.081645
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.30E-13, avg # of iterations = 3.3
|
||||
|
||||
total cpu time spent up to now is 3.9 secs
|
||||
total cpu time spent up to now is 3.8 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
|
|
@ -370,13 +370,13 @@ N of occupied +U levels = 8.081645
|
|||
|
||||
iteration # 17 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 2.8
|
||||
ethr = 1.00E-13, avg # of iterations = 2.7
|
||||
|
||||
total cpu time spent up to now is 4.2 secs
|
||||
total cpu time spent up to now is 4.1 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 9.9E-13 Ry
|
||||
estimated scf accuracy < 1.2E-12 Ry
|
||||
|
||||
iteration # 18 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -386,24 +386,144 @@ N of occupied +U levels = 8.081645
|
|||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 6.3E-13 Ry
|
||||
estimated scf accuracy < 6.4E-13 Ry
|
||||
|
||||
iteration # 19 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.4 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 1.2E-13 Ry
|
||||
|
||||
iteration # 20 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.5 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 1.1E-13 Ry
|
||||
|
||||
iteration # 20 ecut= 40.00 Ry beta= 0.70
|
||||
iteration # 21 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.7 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 3.8E-13 Ry
|
||||
|
||||
iteration # 22 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.8 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 4.5E-13 Ry
|
||||
|
||||
iteration # 23 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.9 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 8.6E-13 Ry
|
||||
|
||||
iteration # 24 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.1 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 9.2E-13 Ry
|
||||
|
||||
iteration # 25 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.2 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 9.9E-13 Ry
|
||||
|
||||
iteration # 26 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.3 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 1.1E-12 Ry
|
||||
|
||||
iteration # 27 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.5 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 1.2E-12 Ry
|
||||
|
||||
iteration # 28 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.6 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 1.1E-12 Ry
|
||||
|
||||
iteration # 29 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.7 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 1.1E-12 Ry
|
||||
|
||||
iteration # 30 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.9 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 1.3E-13 Ry
|
||||
|
||||
iteration # 31 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 6.0 secs
|
||||
|
||||
total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 1.8E-13 Ry
|
||||
|
||||
iteration # 32 ecut= 40.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 6.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
--- enter write_ns ---
|
||||
LDA+U parameters:
|
||||
|
|
@ -435,7 +555,7 @@ N of occupied +U levels = 8.595073
|
|||
k =-0.4402-0.2542 0.0882 ( 927 PWs) bands (ev):
|
||||
|
||||
-84.2593 -47.6547 -47.6177 -47.5464 -33.3704 -8.6438 -7.4423 3.9126
|
||||
4.4060 5.7598 5.8660 7.0261 8.2064 8.8624 9.4599 9.8179
|
||||
4.4060 5.7598 5.8660 7.0261 8.2064 8.8624 9.4599 9.8180
|
||||
|
||||
k = 0.8804 0.5083-0.1764 ( 934 PWs) bands (ev):
|
||||
|
||||
|
|
@ -459,13 +579,13 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
k = 0.8804-0.5083-0.3528 ( 928 PWs) bands (ev):
|
||||
|
||||
-84.2575 -47.7027 -47.6504 -47.5516 -33.3537 -7.6500 -7.5455 2.6920
|
||||
-84.2575 -47.7027 -47.6503 -47.5516 -33.3537 -7.6500 -7.5455 2.6920
|
||||
4.2873 5.9102 6.0919 7.1055 7.3134 8.5130 8.9883 9.4353
|
||||
|
||||
k = 0.0000 0.0000 0.2646 ( 951 PWs) bands (ev):
|
||||
|
||||
-84.2666 -47.6342 -47.6342 -47.5851 -33.3899 -9.2823 -7.6223 3.4278
|
||||
5.3615 5.3615 7.8188 8.2595 8.2595 8.6690 8.6690 9.6928
|
||||
5.3615 5.3615 7.8188 8.2596 8.2596 8.6690 8.6690 9.6928
|
||||
|
||||
k = 1.3206 0.7625 0.0000 ( 930 PWs) bands (ev):
|
||||
|
||||
|
|
@ -479,8 +599,8 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
k = 1.3206-0.7625-0.2646 ( 927 PWs) bands (ev):
|
||||
|
||||
-84.2595 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609
|
||||
4.6462 5.6904 5.8995 7.0146 8.0242 8.6814 9.3711 9.9317
|
||||
-84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609
|
||||
4.6462 5.6904 5.8995 7.0146 8.0242 8.6815 9.3711 9.9317
|
||||
|
||||
k = 0.8804-1.0166-0.1764 ( 916 PWs) bands (ev):
|
||||
|
||||
|
|
@ -496,22 +616,22 @@ N of occupied +U levels = 8.595073
|
|||
|
||||
! total energy = -372.89228719 Ry
|
||||
Harris-Foulkes estimate = -372.89228719 Ry
|
||||
estimated scf accuracy < 9.8E-14 Ry
|
||||
estimated scf accuracy < 2.8E-15 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -252.59223118 Ry
|
||||
hartree contribution = 142.09604359 Ry
|
||||
xc contribution = -51.36856011 Ry
|
||||
one-electron contribution = -252.59222999 Ry
|
||||
hartree contribution = 142.09604224 Ry
|
||||
xc contribution = -51.36855995 Ry
|
||||
ewald contribution = -211.06189316 Ry
|
||||
Hubbard energy = 0.03435367 Ry
|
||||
Hubbard energy = 0.03435368 Ry
|
||||
|
||||
convergence has been achieved in 20 iterations
|
||||
convergence has been achieved in 32 iterations
|
||||
|
||||
Writing output data file LiCoO2.save/
|
||||
|
||||
init_run : 0.31s CPU 0.32s WALL ( 1 calls)
|
||||
electrons : 3.54s CPU 3.57s WALL ( 1 calls)
|
||||
init_run : 0.32s CPU 0.32s WALL ( 1 calls)
|
||||
electrons : 4.92s CPU 5.00s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
|
|
@ -519,53 +639,53 @@ N of occupied +U levels = 8.595073
|
|||
hinit0 : 0.20s CPU 0.20s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 2.40s CPU 2.43s WALL ( 20 calls)
|
||||
sum_band : 0.70s CPU 0.70s WALL ( 20 calls)
|
||||
v_of_rho : 0.21s CPU 0.21s WALL ( 21 calls)
|
||||
newd : 0.20s CPU 0.21s WALL ( 21 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 20 calls)
|
||||
c_bands : 3.25s CPU 3.31s WALL ( 32 calls)
|
||||
sum_band : 1.01s CPU 1.02s WALL ( 32 calls)
|
||||
v_of_rho : 0.31s CPU 0.32s WALL ( 33 calls)
|
||||
newd : 0.30s CPU 0.31s WALL ( 33 calls)
|
||||
mix_rho : 0.04s CPU 0.04s WALL ( 32 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.04s CPU 0.03s WALL ( 546 calls)
|
||||
cegterg : 2.31s CPU 2.35s WALL ( 260 calls)
|
||||
init_us_2 : 0.06s CPU 0.05s WALL ( 858 calls)
|
||||
cegterg : 3.12s CPU 3.17s WALL ( 416 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 260 calls)
|
||||
addusdens : 0.27s CPU 0.26s WALL ( 20 calls)
|
||||
sum_band:bec : 0.00s CPU 0.00s WALL ( 416 calls)
|
||||
addusdens : 0.41s CPU 0.41s WALL ( 32 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.85s CPU 1.88s WALL ( 982 calls)
|
||||
s_psi : 0.02s CPU 0.02s WALL ( 995 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 709 calls)
|
||||
cdiaghg : 0.39s CPU 0.39s WALL ( 969 calls)
|
||||
h_psi : 2.56s CPU 2.60s WALL ( 1292 calls)
|
||||
s_psi : 0.03s CPU 0.03s WALL ( 1305 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 863 calls)
|
||||
cdiaghg : 0.46s CPU 0.46s WALL ( 1279 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:pot : 1.83s CPU 1.86s WALL ( 982 calls)
|
||||
h_psi:calbec : 0.03s CPU 0.03s WALL ( 982 calls)
|
||||
vloc_psi : 1.78s CPU 1.80s WALL ( 982 calls)
|
||||
add_vuspsi : 0.02s CPU 0.02s WALL ( 982 calls)
|
||||
vhpsi : 0.02s CPU 0.02s WALL ( 982 calls)
|
||||
h_psi:pot : 2.53s CPU 2.58s WALL ( 1292 calls)
|
||||
h_psi:calbec : 0.05s CPU 0.04s WALL ( 1292 calls)
|
||||
vloc_psi : 2.46s CPU 2.50s WALL ( 1292 calls)
|
||||
add_vuspsi : 0.02s CPU 0.03s WALL ( 1292 calls)
|
||||
vhpsi : 0.02s CPU 0.02s WALL ( 1292 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.07s CPU 0.06s WALL ( 2497 calls)
|
||||
fft : 0.12s CPU 0.12s WALL ( 271 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 41 calls)
|
||||
fftw : 2.05s CPU 1.96s WALL ( 25934 calls)
|
||||
interpolate : 0.01s CPU 0.01s WALL ( 21 calls)
|
||||
calbec : 0.08s CPU 0.07s WALL ( 3429 calls)
|
||||
fft : 0.17s CPU 0.18s WALL ( 427 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 65 calls)
|
||||
fftw : 2.77s CPU 2.73s WALL ( 38410 calls)
|
||||
interpolate : 0.02s CPU 0.02s WALL ( 33 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 13 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatt_xy : 0.22s CPU 0.26s WALL ( 26246 calls)
|
||||
fft_scatt_yz : 0.66s CPU 0.56s WALL ( 26246 calls)
|
||||
fft_scatt_xy : 0.35s CPU 0.38s WALL ( 38902 calls)
|
||||
fft_scatt_yz : 0.68s CPU 0.64s WALL ( 38902 calls)
|
||||
|
||||
Hubbard U routines
|
||||
new_ns : 0.01s CPU 0.01s WALL ( 20 calls)
|
||||
vhpsi : 0.02s CPU 0.02s WALL ( 982 calls)
|
||||
new_ns : 0.01s CPU 0.01s WALL ( 32 calls)
|
||||
vhpsi : 0.02s CPU 0.02s WALL ( 1292 calls)
|
||||
|
||||
PWSCF : 4.67s CPU 4.71s WALL
|
||||
PWSCF : 6.05s CPU 6.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13:50: 1 30Oct2018
|
||||
This run was terminated on: 13:21:41 8Nov2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
Loading…
Reference in New Issue