[QE-users] open_grid.x with ibrav =4 error

[saramoh at tezu.ernet.in]

Date: Sat, 23 Mar 2024 21:00:35 +0100
From: Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
To: <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] open_grid.x with ibrav =4 error
Message-ID: <c2bdfc1b-ec86-4d7a-9bbc-ecc7c82b5e84 at cnrs.fr>
Content-Type: text/plain; charset="utf-8"; Format="flowed"

 After generating k points grid with open_grid.x, when i do pw2wan, i
encounter an error  like
 numk=         144  iknum=          38

This could happen if the list of k-points that you provide to
"wannier90.x -pp" is not the same that was produced by open_grid.x

 Did you copy the list of k-points printed from open_grid.x verbatim into
the input of wannier90, and only afterward run "wannier90.x -pp" ?

hth



Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Universit?
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05

____________________________________________________________________________

Thank You Sir, for your kind response. Yes, sir, the k-points in
wannier90.x -pp file are the k-points generated from open_grid.x . When i
do pw2wan, i am  facing the same error. Here are the files i used with qe
-6.8 and wannier90

&CONTROL
  calculation = 'scf'
  !etot_conv_thr =   1.0000000000d-05
  !forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  prefix = 'vse2'
  pseudo_dir = '/scratch/saransha/'
  !tprnfor = .true.
  !tstress = .true.
  verbosity = 'high'
/

&SYSTEM
  ibrav=4,
  celldm(1)=6.3780335403d0, celldm(3)=4.4442995932d0,
  nat=3,
  ntyp=2,
  nspin = 2
  ecutwfc=50,
  ecutrho=400,
  Hubbard_U(1) = 2,
  lda_plus_u        = .true.,
  lda_plus_u_kind   =  0,
  U_projection_type = 'ortho-atomic'
  occupations = 'smearing'
  smearing = 'gaussian'
  degauss=0.01d0,
  starting_magnetization(1) =   3.8461538462d-01
/

&ELECTRONS
  conv_thr=1d-012,
  mixing_beta=0.7d0,
/

ATOMIC_SPECIES
  V   50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF
 Se   78.96  Se.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
V            -0.0000000000       -0.0000000000        0.5000000952
Se            0.3333336793        0.6666673581        0.3937813351
Se            0.3333336782        0.6666673567        0.6062186649

K_POINTS automatic
12 12 1 0 0 0
__________________________
openg.in
__________________________
&inputpp
   outdir = './out'
   prefix = 'vse2'
/
_____________________________
vse2.win
_____________________________
num_bands         =   17
num_wann          =   11

!dis_win_min       = -13.576d0
!dis_win_max       =  2.50d0
!dis_froz_min      = -0.5d0
!dis_froz_max      =  0.5d0
dis_num_iter      =  500

write_hr          = .true.

!num_iter          = 200
dis_mix_ratio = 1.0

begin projections
V  : d
Se : p
end projections


begin kpoint_path
M  0.5000000000     0.5000000000     0.0000000000 K+ 0.6666666667    
0.3333333333     0.0000000000
K+ 0.6666666667     0.3333333333     0.0000000000 G  0.0000000000    
0.0000000000     0.0000000000
G  0.0000000000     0.0000000000     0.0000000000 K- 0.3333333333    
0.6666666667     0.0000000000
K- 0.3333333333     0.6666666667     0.0000000000 M  0.5000000000    
0.5000000000     0.0000000000
end kpoint_path

begin unit_cell_cart
angstrom
      3.3751099851       0.0000000000       0.0000000000
     -1.6875549926       2.9229309877       0.0000000000
      0.0000000000       0.0000000000      14.9999999340
end unit_cell_cart

begin atoms_frac
V            -0.0000000000       -0.0000000000        0.5000000952
Se            0.3333336793        0.6666673581        0.3937813351
Se            0.3333336782        0.6666673567        0.6062186649
end atoms_frac

mp_grid           = 12 12 1

begin kpoints
0.000000000000000  0.000000000000000 0.000000000000000
0.000000000000000  0.083333333333333 0.000000000000000
0.000000000000000  0.166666666666667 0.000000000000000
0.000000000000000  0.250000000000000 0.000000000000000
......open_grid.x generated k-points
end kpoints
______________________________
&inputpp
   outdir = './out/'
   prefix = 'vse2'
   seedname = 'vse2'
   spin_component = 'up'
   write_mmn = .true.
   write_amn = .true.
/
____________
                                                                                                                                                                                                                                                                                                                                                                                                              Waiting
for
your
kind
response.

Warm regards,

Saransha Mohanty,(RS)
Tezpur University


* * * D I S C L A I M E R * * *
This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message.