I used conv_thr = 1.0D-9
It seems that the issue is related to pseudopotential. could you suggest ways
to mitigate this issue?
here is my ld1.x input
&INPUT
atom = 'Te' !Atomic symbol
!Radial grid parmeters
xmin = -7.0 !Default : -7.0/ -7.0 if
iswitch > 1 or rel=0, -8.0 otherwise
dx = 0.0125 !Default : 0.0125/ 0.0125
if iswitch > 1, 0.008 otherwise
rmax = 100.0 !Default : 100.0 a.u/
Outermost grid point
!Radial grid parmeters
beta = 0.2 !Defualt : 0.2/ parameter
for potential mixing
tr2 = 1e-16 !Defualt : 1e-14/
convergence threshold for scf
iswitch = 3 !Defualt : 1/
1:all-electron, 2:PP test, 3:PP generation,
! 4:LDA-1/2 correction,
needs a previously generated PP file
!Parameters for logarithmic derivatives
nld = 3 !the number of
logarithmic derivatives to be calculated
! calculate 'nld'
logarithmic derivatives at 'rlderiv'
rlderiv = 1.9500 !radius(a.u.) at which
logarithmic derivatives are calculated
eminld = -10.0 !Energy range (min, max
energy, in Ry) at which
emaxld = 10.0 !logarithmic derivatives
are calculated
deld = 0.0015 !Delta e (Ry) of energy
for logarithmic derivatives
! 0.0015 Ry = 0.0203 eV
! rpwe = !radius (a.u.) at which
partial wave expansions are calculated
! ! If the above
parameters are not specified, logarithmic
! ! derivatives and
partial wave expansions are not calculated
!Parameters for logarithmic derivatives
rel = 2 !Defualt : 0 for Z<= 18;
1 for Z > 18/ 0:non relativistic,
! 1:scalar, 2:full
relativistic with spin-orbit
lsmall = .true. !Default : .false./ if
.true. writes on files the small component
max_out_wfc = 10 !Default : 7
! Maximum number of
atomic wavefunctions written in the ouput file.
lsd = 0 !Defualt : 0/ 0:non spin
polarized cal 1:spin-polarized cal,
! not allowed if
iswitch=3 or with full relativistic cal
dft = 'PBE' !'PZ' : LDA,'PW91' : GGA,
'BP' : GGA, 'PBE' : GGA, 'BLYP' ...
latt = 0 !Defualt : 0/ 0:no Latter
correction, 1:apply Latter correction
isic = 0 !Defualt : 0/ 0:no
Self-interaction correction,
! 1:apply
Self-interaction correction, only for all-electron calculation
prefix = 'Te_Park_upf' !
verbosity = 'high' !Defualt : 'low'
file_charge = 'Te_all_electron' !Name of the file where
the code writes the all-electron
! total charge. No
charge is written if file_charge=' '.
config = '[Kr] 4d10.0 5s2.0 5p4.0 5d-2.0' !orbital configuration
relpert = .false. !Default : .false.
! If .true. the
relativistic corrections to the non-relativistic
! Kohn-Sham energy
levels (rel=0 .and. lsd=0) are computed using
! first-order
perturbation theory in all-electron calculations.
! The corrections
consist of the following terms:
! E_vel: velocity
(p^4) correction
! E_Dar: Darwin term
! E_S-O: spin-orbit
coupling
! The spin-orbit term
vanishes for s-electron states and gives
! rise to a splitting
of (2*l+1)*E_S-O for the other states.
! The separate
contributions are printed only if verbosity='high'.
rel_dist = 'energy' !Defualt : 'energy'/
energy : the relativistic l-1/2 states are filled first,
! average : the
electrons are uniformly distributed among
! all the states with
given l.
/
&INPUTP
! zval = 6 !Defualt : (calculated)/
valence charge
pseudotype = 2 !1:norm-conserving,
single-projector/ IMPORTANT
! if pseudotype=1 all
calculations
! are done using the
SEMILOCAL form, not the separable nonlocal form
!
! 2:norm-conserving, PP
in separable form(obsolescent)
! All calculations are
done using SEPARABLE non-local form
! IMPORTANT : multiple
projectors allowed but not
! properly inplemented,
use only if you know what you are doing
!
! 3:ultrasoft PP or PAW
file_pseudopw = 'Te.rel-pbe-n-rrkj_Park.upf' !name of file
lloc = 0 !Angular momentum of the
local channel.
! * lloc=-1 or lloc=-2
pseudizes the all-electron potential
! if lloc=-2 the
original recipe of Troullier-Martins
! is used (zero first
and second derivatives at r=0)
! * lloc>-1 uses the
corresponding channel as local PP
! NB: if lloc>-1, the
corresponding channel must be the last in the
! list of wavefunctions
appearing after the namelist &inputp
! In the relativistic
case, if lloc > 0 both the j=lloc-1/2 and
! the j=lloc+1/2
wavefunctions must be at the end of the list.
nlcc = .true. !Defualt : .false.
! if .true. produce a
PP with the nonlinear core correction
! tm = .true. !.true. for
Troullier-Martins pseudization
! .false. for
Rappe-Rabe-Kaxiras-Joannopoulos pseudization(RKKJ)
rho0 = 0.001 !Default : 0.0
! Charge at the origin:
when the Rappe-Rabe-Kaxiras-Joannopoulos
! method with 3 Bessel
functions fails, specifying rho0 > 0
! may allow to override
the problem (using 4 Bessel functions).
! Typical values are in
the order of 0.01-0.02
author = 'Park' !name of author
/
5 !nwfs:number of
wavefunctions to be pseudized
5P 2 1 2.00 0.00 2.35 2.35 0.5
5P 2 1 2.00 0.00 2.45 2.45 1.5
5D 3 2 -1.00 0.20 2.35 2.35 1.5
5D 3 2 -1.00 0.20 2.45 2.45 2.5
5S 1 0 2.00 0.00 1.95 1.95 0.5
!nls nns lls ocs ener rcut rcutus jjs
!nls:wavefunction label/
ex) 1S, 2S
!nns:principal quantum
number
!lls:angular momentum
quantum number
!ocs:occupation number
!ener:Energy (Ry) used to
pseudize the corresponding state.
! If 0.d0, use the
one-electron energy of the all-electron state.
! Do not use 0.d0 for
unbound states!
!rcut:matching radius
(a.u.) fpr norm conserving PP
!rcutus:matching radius
(a.u.) for ultrasoft PP - only for pseudotype=3
!jjs:The total angular
momentum (0.0 is allowed for complete shells)
!
!If rel=0 or rel=2;
!nwfs
!nls nns lls ocs ener
rcut rcutus jjs
!* if lloc>-1 the state
with lls=lloc must be the last
!* if lloc>0 in the
relativistic case, both states with jjs=lloc-1/2
!and jjs=lloc+1/2 must be
the last two
!
!else (rel=1)
!nwfs
!nls nns lls ocs ener
rcut rcutus
Thank you
-----Original Message-----
From: "Lorenzo Paulatto"<[email protected]>
To: <[email protected]>;
Cc:
Sent: 2024-11-13 (수) 16:49:22 (GMT+09:00)
Subject: Re: [QE-users] [pseudopotential convergence]
On 13/11/2024 08:28, 박기명 wrote:
Dear users,
In order to reduce computational cost, I generated a Te pseudopotential with
5s2 5p4 valence using atomic code and conducted convergence test for FeTe.(I
used Fe pseudopotential from pseudo-dojo)
But as below, total energy tends to oscillating as ecut goes up. Could this be
an issue?
Only if it oscillates more that conv_thr
kind regards
It shows the same pattern as alternating series convergence.
ecut(Ry) total energy (Ry)
10 -466.85130800
20 -518.23729950
30 -537.49773545
40 -545.88252183
50 -549.27756332
60 -550.36699157
70 -550.62747228
80 -550.66652621
90 -550.66985572
100 -550.66970192
110 -550.66993898
120 -550.66982014
130 -550.66992940
140 -550.66993080
150 -550.66990365
160 -550.67000330
170 -550.66996727
180 -550.67002488
190 -550.67006554
200 -550.67002601
Thank you
Sincerely,
Gimyung Park
Yonsei University
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Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://people.impmc.fr/lpaulatto/ - https://anharmonic.github.io/
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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