[QE-users] Probable bug in additional_kpoints.f90 subroutine
Dear Lorenzo and others,
I think there is a bug in the above subroutine when either nqx1, nqx2 and
nqx3, or all of them are greater than 1. The example does not work with the
original version of the code because a lot of k-points with coordinates
(0,0,0 are generated as shown below:
k(1) = ( -0.250 0.250 0.250), wk = 0.500
k(2) = ( 0.250 -0.250 0.750), wk = 1.500
k(3) = ( 0.000 0.000 0.000), wk = 0.000
k(4) = ( 0.000 0.000 0.000), wk = 0.000
k(5) = ( 0.000 0.000 0.000), wk = 0.000
k(6) = ( 0.000 0.000 0.000), wk = 0.000
k(7) = ( 0.000 0.000 0.000), wk = 0.000
k(8) = ( 0.000 0.000 0.000), wk = 0.000
k(9) = ( 0.500 0.500 0.500), wk = 0.000
In the above list, k-points #3 to #7 are all (0, 0,0). Because of this,
when running the bands.x code, it complains and stops.
I was working with QE-6.8. The same problem I think persists also in 7.0.
In line 89 of the subroutine, the value of the counter 'iq' seems to be
wrongly initialized. With this the array elements are wrongly assigned in
xk(:,ik). The correct one should be:
iq=nkstot_old
Further the array elements of 'wk', corresponding to the additional
k-points also need to be set to zero. This can be done right after line 98
by adding the following line:
wk(iq)=0.0d0
The modified subroutine is attached.
With regards,
Prasenjit
With regards,
Prasenjit
--
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India
Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
!
! Copyright (C) 2020-2014 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! Written by Lorenzo Paulatto , July 2020
!
MODULE additional_kpoints
USE kinds, ONLY : DP
USE parameters, ONLY : npk
IMPLICIT NONE
REAL(DP),ALLOCATABLE :: xk_add(:,:) !, wk_add(:)
CHARACTER(len=80) :: k_points_add = 'bogus'
INTEGER :: nkstot_add=0
CONTAINS
!
SUBROUTINE bcast_additional_kpoints
USE mp, ONLY : mp_bcast
USE io_global, ONLY : ionode_id
USE mp_images, ONLY: intra_image_comm
!
IMPLICIT NONE
CALL mp_bcast(nkstot_add, ionode_id, intra_image_comm)
IF(nkstot_add==0) RETURN
CALL mp_bcast(xk_add, ionode_id, intra_image_comm)
END SUBROUTINE
!
SUBROUTINE add_additional_kpoints(nkstot, xk, wk)
USE input_parameters, ONLY : nqx1, nqx2, nqx3
USE cell_base,ONLY : bg
USE io_global,ONLY : stdout
IMPLICIT NONE
INTEGER,INTENT(inout) :: nkstot
REAL(DP),INTENT(inout) :: xk(3,npk), wk(npk)
!
REAL(DP),ALLOCATABLE :: xk_old(:,:), wk_old(:)
INTEGER :: nkstot_old
INTEGER :: nk1_old, nk2_old, nk3_old
INTEGER :: k1_old, k2_old, k3_old
INTEGER :: nqtot, i,j,k, iq, jq
REAL(DP) :: xq(3), rq(3)
LOGICAL, EXTERNAL :: matches
!
! IF(.not.allocated(xk) .or. .not.allocated(wk))&
! CALL errore("add_kpoints", "K-points not ready yet",1)
CALL bcast_additional_kpoints()
IF(nkstot_add==0) RETURN
IF(matches("crystal",k_points_add))THEN
CALL cryst_to_cart(nkstot_add,xk_add,bg,+1)
ENDIF
!
! Back-up existing points
nkstot_old = nkstot
ALLOCATE(xk_old(3,nkstot_old))
ALLOCATE(wk_old(nkstot_old))
xk_old = xk(1:3, 1:nkstot)
wk_old = wk(1:nkstot)
! DEALLOCATE(xk,wk)
nkstot = 0
!
! Simple case: EXX not used or used with self-exchange only:
IF( nqx1<=1 .and. nqx2<=1 .and. nqx3<=1 ) THEN
nkstot = nkstot_old + nkstot_add
IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1)
xk(:,1:nkstot_old) = xk_old
xk(:,nkstot_old+1:nkstot_old+nkstot_add) = xk_add
wk(1:nkstot_old) = wk_old
wk(nkstot_old+1:nkstot_old+nkstot_add) = 0._dp
nqtot=1
ELSE
! Difficult case: EXX with a finite grid of q-points. Ideally, we would want to use
! The grid from module EXX, but it may not have been initialized at this points.
! Furthermore, the q-point grid is obtained by opening the k-points one, so this would
! be a dog wagging its own tails
nqtot = nqx1*nqx2*nqx3
nkstot = nkstot_old + nkstot_add *nqtot
IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1)
xk(:,1:nkstot_old) = xk_old
wk(1:nkstot_old) = wk_old
rq = (/nqx1,nqx2,nqx3/)
write(stdout,*) rq(1), rq(2), rq(3)
rq = 1._dp / rq
write(stdout,*) rq(1), rq(2), rq(3)
! iq = nqtot
iq = nkstot_old
Re: [QE-users] wrong total_weight error
Dear Professor Lorenzo Attached are all of the inputs (scf.in, ph.in, q2r.in, and matdyan.in) that provide all of the specifics about the MoSiN structure. Best regards *Mohammed A. Abdelati* *Assistant Lecturer* Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) Department, National Institute of Laser Enhanced Sciences (NILES), Cairo University, Giza, Egypt. Mobile +20 1009752922 Home+201152605076 E-mailma198...@yahoo.com On Sun, Feb 13, 2022 at 11:48 AM Mohamed Ahmed Abd-Elati wrote: > Dear all > I want to calculate the phonon dispersion for MoSiN structure. > The steps scf, ph, and q2r have completed successfully. > During matdyan step I faced the following error > ... > Error in routine frc_blk (1): > wrong total_weight > ** > I've included all of the inputs here.* .* > *Best regards* > > *Mohammed A. Abdelati* > *Assistant Lecturer* > Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) > Department, National Institute of Laser Enhanced Sciences (NILES), Cairo > University, Giza, Egypt. > Mobile +20 1009752922 > Home+201152605076 > E-mailma198...@yahoo.com > matdyn.in Description: Binary data ph.in Description: Binary data q2r.in Description: Binary data scf.in Description: Binary data ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] convergence NOT achieved using DFT+U
On Mon, Feb 14, 2022 at 10:53 AM Iurii TIMROV via users < users@lists.quantum-espresso.org> wrote: > conv_thr= 1e-5 > > This is too large. You should use 1e-10 -- 1e-15 > It depends upon which quantities one wants to calculate. 1e-5 is definitely too large except for quick and dirty tests, but I think 1e-8 is typically sufficient for total energies and structural properties Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] convergence NOT achieved using DFT+U
Dear William, Do not forget to indicate your affiliation when posting on this forum. > Hubbard_U(1) = 3.4 (this value I took from a paper: Aykol, M., Kim, S., & > Wolverton, C. (2015). This is not correct. They used VASP which uses different Hubbard projectors, while you are using QE with "atomic" Hubbard projectors. Check this paper: https://aip.scitation.org/doi/10.1063/1.4945608 I recommend to compute U using the HP code of QE. Also use 'ortho-atomic' instead of 'atomic' projectors, because the former are more accurate: http://theossrv1.epfl.ch/Main/DFTHubbard > conv_thr= 1e-5 This is too large. You should use 1e-10 -- 1e-15 > diagonalization = 'cg' Better use "davidson" How did you obtain your structure? Did you visualize it and check that all is correct? In the past I also modeled CoO2 and it converged fine (my input looks different from yours). Check available crystal structure databases and search for CoO2 there. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Antonio Pancho Ramirez Sent: Monday, February 14, 2022 10:27:42 AM To: users@lists.quantum-espresso.org Subject: [QE-users] convergence NOT achieved using DFT+U Dear Members, I have been working with LiCoO2 and CoO2, performing DFT calculation to determine the intercalation potential. However, when it comes to CoO2 after adding the Hubbard correction (DFT+U) convergences cannot be reached. I have just added two lines to the original input file: lda_plus_u = .true. and Hubbard_U(1) = 3.4 (this value I took from a paper: Aykol, M., Kim, S., & Wolverton, C. (2015). Van der Waals interactions in layered lithium cobalt oxides. The Journal of Physical Chemistry C, 119(33), 19053-19058.). I have performed all the calculations using QE v.6.7MaX. Kindly have a look at the input file and suggest why its so hard to converge this relatively simple system after adding the U correction &CONTROL calculation = 'scf' outdir='tmp', prefix = 'CoO_U' pseudo_dir = '.', tprnfor = .true. verbosity = 'high' / &SYSTEM ecutrho = 800 ecutwfc = 70 ibrav = 0 nat = 3 ntyp = 2 occupations='smearing', smearing='gauss', degauss=0.015, nspin=2 starting_magnetization(1) = 0.1 lda_plus_u = .true., Hubbard_U(1) = 3.4 vdw_corr='grimme-d3' / &ELECTRONS / ATOMIC_SPECIES Co 58.933194 co_pbe_v1.2.uspp.F.UPF O 15.999o_pbe_v1.2.uspp.F.UPF CELL_PARAMETERS angstrom 2.8413505554 0.00 0.00 1.4206751885 2.4606823642 0.00 1.4206754552 0.8202267469 4.7143528794 ATOMIC_POSITIONS crystal Co 0.00 0.00 0.00 O0.7396634820 0.7396634820 0.7810095550 O0.2603365180 0.2603365180 0.2189904750 K_POINTS automatic 6 6 6 0 0 0 I had already tried to change the conv_thr, diagonalization, etc. as it is show below conv_thr= 1e-5 diagonalization = 'cg' mixing_beta = 0.3 mixing_mode = 'local-TF' But noting seems to work. I believe that the problem could be related to the magnetization (hing and low spin state). Maybe to force the system to low spin state but I not sure how to do that or if the problem is connected with that. Additionally, I use gbrv pseudopotential for these calculation. Best regards William Pancho ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] wrong total_weight error
Hello Mohamed, probably some problem with atoms being close to but not exactly at high symmetry positions. Its hard to say anything as you do not provide any detail. kind regards -- Lorenzo Paulatto - Paris On Feb 13 2022, at 10:48 am, Mohamed Ahmed Abd-Elati wrote: > Dear all > I want to calculate the phonon dispersion for MoSiN structure. > The steps scf, ph, and q2r have completed successfully. > During matdyan step I faced the following error > ... > Error in routine frc_blk (1): > wrong total_weight > > > I've included all of the inputs here. . > Best regards > > Mohammed A. Abdelati > Assistant Lecturer > > Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) > Department, National Institute of Laser Enhanced Sciences (NILES), Cairo > University, Giza, Egypt. > Mobile +20 1009752922 > > Home +201152605076 > > E-mail ma198...@yahoo.com (mailto:ma198...@yahoo.com) > > > > > > > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] convergence NOT achieved using DFT+U
Dear Members, I have been working with LiCoO2 and CoO2, performing DFT calculation to determine the intercalation potential. However, when it comes to CoO2 after adding the Hubbard correction (DFT+U) convergences cannot be reached. I have just added two lines to the original input file: lda_plus_u = .true. and Hubbard_U(1) = 3.4 (this value I took from a paper: Aykol, M., Kim, S., & Wolverton, C. (2015). Van der Waals interactions in layered lithium cobalt oxides. The Journal of Physical Chemistry C, 119(33), 19053-19058.). I have performed all the calculations using QE v.6.7MaX. Kindly have a look at the input file and suggest why its so hard to converge this relatively simple system after adding the U correction &CONTROL calculation = 'scf' outdir='tmp', prefix = 'CoO_U' pseudo_dir = '.', tprnfor = .true. verbosity = 'high' / &SYSTEM ecutrho = 800 ecutwfc = 70 ibrav = 0 nat = 3 ntyp = 2 occupations='smearing', smearing='gauss', degauss=0.015, nspin=2 starting_magnetization(1) = 0.1 lda_plus_u = .true., Hubbard_U(1) = 3.4 vdw_corr='grimme-d3' / &ELECTRONS / ATOMIC_SPECIES Co 58.933194 co_pbe_v1.2.uspp.F.UPF O 15.999o_pbe_v1.2.uspp.F.UPF CELL_PARAMETERS angstrom 2.8413505554 0.00 0.00 1.4206751885 2.4606823642 0.00 1.4206754552 0.8202267469 4.7143528794 ATOMIC_POSITIONS crystal Co 0.00 0.00 0.00 O0.7396634820 0.7396634820 0.7810095550 O0.2603365180 0.2603365180 0.2189904750 K_POINTS automatic 6 6 6 0 0 0 I had already tried to change the conv_thr, diagonalization, etc. as it is show below conv_thr= 1e-5 diagonalization = 'cg' mixing_beta = 0.3 mixing_mode = 'local-TF' But noting seems to work. I believe that the problem could be related to the magnetization (hing and low spin state). Maybe to force the system to low spin state but I not sure how to do that or if the problem is connected with that. Additionally, I use gbrv pseudopotential for these calculation. Best regards William Pancho ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
