[QE-users] [pseudopotential convergence]
박기명
knppkm at naver.com
Wed Nov 13 09:21:19 CET 2024
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"<lorenzo.paulatto at cnrs.fr>
To: <users at lists.quantum-espresso.org>;
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
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