Commit 112d8c67 authored by Iurii Timrov's avatar Iurii Timrov

Minor changes in DFPT+U

1) DFPT+U with ortho-atomic orbitals is disables,
because it is more complicated than it was expected.
First, Hubbard forces in pw.x must be extended to ortho-atomic orbitals
and then DFPT+U must be reconsidered.
2) Update the reference files for example18 for DFPT+U
3) Various minor changes
parent 6b078d30
!
! 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
!
! 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)
......
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,
......
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,
......
......@@ -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,
......
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