<html><head><style>p{margin-top:0px;margin-bottom:0px;}</style></head><body><div style="font-size:14px; font-family:Gulim,굴림,sans-serif;"><div>I used conv_thr = 1.0D-9</div><div>It seems that the issue is related to pseudopotential. could you suggest ways to mitigate this issue?</div><div>here is my ld1.x input</div><div><br></div><div><br></div><div><br></div><div><span>&INPUT</span></div><div><span> atom = 'Te' !Atomic symbol</span></div><div><span>!Radial grid parmeters</span></div><div><span> xmin = -7.0 !Default : -7.0/ -7.0 if iswitch > 1 or rel=0, -8.0 otherwise</span></div><div><span> dx = 0.0125 !Default : 0.0125/ 0.0125 if iswitch > 1, 0.008 otherwise</span></div><div><span> rmax = 100.0 !Default : 100.0 a.u/ Outermost grid point</span></div><div><span>!Radial grid parmeters</span></div><div><span> beta = 0.2 !Defualt : 0.2/ parameter for potential mixing</span></div><div><span> tr2 = 1e-16 !Defualt : 1e-14/ convergence threshold for scf</span></div><div><span> iswitch = 3 !Defualt : 1/ 1:all-electron, 2:PP test, 3:PP generation,</span></div><div><span> ! 4:LDA-1/2 correction, needs a previously generated PP file</span></div><div><span>!Parameters for logarithmic derivatives</span></div><div><span> nld = 3 !the number of logarithmic derivatives to be calculated</span></div><div><span> ! calculate 'nld' logarithmic derivatives at 'rlderiv'</span></div><div><span> rlderiv = 1.9500 !radius(a.u.) at which logarithmic derivatives are calculated</span></div><div><span> eminld = -10.0 !Energy range (min, max energy, in Ry) at which</span></div><div><span> emaxld = 10.0 !logarithmic derivatives are calculated</span></div><div><span> deld = 0.0015 !Delta e (Ry) of energy for logarithmic derivatives</span></div><div><span> ! 0.0015 Ry = 0.0203 eV</span></div><div><span>! rpwe = !radius (a.u.) at which partial wave expansions are calculated</span></div><div><span>! ! If the above parameters are not specified, logarithmic</span></div><div><span>! ! derivatives and partial wave expansions are not calculated</span></div><div><span>!Parameters for logarithmic derivatives</span></div><div><span> rel = 2 !Defualt : 0 for Z<= 18; 1 for Z > 18/ 0:non relativistic,</span></div><div><span> ! 1:scalar, 2:full relativistic with spin-orbit</span></div><div><span> lsmall = .true. !Default : .false./ if .true. writes on files the small component</span></div><div><span> max_out_wfc = 10 !Default : 7</span></div><div><span> ! Maximum number of atomic wavefunctions written in the ouput file.</span></div><div><span> lsd = 0 !Defualt : 0/ 0:non spin polarized cal 1:spin-polarized cal,</span></div><div><span> ! not allowed if iswitch=3 or with full relativistic cal</span></div><div><span> dft = 'PBE' !'PZ' : LDA,'PW91' : GGA, 'BP' : GGA, 'PBE' : GGA, 'BLYP' ...</span></div><div><span> latt = 0 !Defualt : 0/ 0:no Latter correction, 1:apply Latter correction</span></div><div><span> isic = 0 !Defualt : 0/ 0:no Self-interaction correction,</span></div><div><span> ! 1:apply Self-interaction correction, only for all-electron calculation</span></div><div><span> prefix = 'Te_Park_upf' !</span></div><div><span> verbosity = 'high' !Defualt : 'low'</span></div><div><span> file_charge = 'Te_all_electron' !Name of the file where the code writes the all-electron</span></div><div><span> ! total charge. No charge is written if file_charge=' '.</span></div><div><span> config = '[Kr] 4d10.0 5s2.0 5p4.0 5d-2.0' !orbital configuration</span></div><div><span> relpert = .false. !Default : .false.</span></div><div><span> ! If .true. the relativistic corrections to the non-relativistic</span></div><div><span> ! Kohn-Sham energy levels (rel=0 .and. lsd=0) are computed using</span></div><div><span> ! first-order perturbation theory in all-electron calculations.</span></div><div><span> ! The corrections consist of the following terms:</span></div><div><span> ! E_vel: velocity (p^4) correction</span></div><div><span> ! E_Dar: Darwin term</span></div><div><span> ! E_S-O: spin-orbit coupling</span></div><div><span> ! The spin-orbit term vanishes for s-electron states and gives</span></div><div><span> ! rise to a splitting of (2*l+1)*E_S-O for the other states.</span></div><div><span> ! The separate contributions are printed only if verbosity='high'.</span></div><div><span> rel_dist = 'energy' !Defualt : 'energy'/ energy : the relativistic l-1/2 states are filled first,</span></div><div><span> ! average : the electrons are uniformly distributed among</span></div><div><span> ! all the states with given l.</span></div><div><span>/</span></div><div><span>&INPUTP</span></div><div><span>! zval = 6 !Defualt : (calculated)/ valence charge</span></div><div><span> pseudotype = 2 !1:norm-conserving, single-projector/ IMPORTANT </span></div><div><span> ! if pseudotype=1 all calculations</span></div><div><span> ! are done using the SEMILOCAL form, not the separable nonlocal form</span></div><div><span> !</span></div><div><span> ! 2:norm-conserving, PP in separable form(obsolescent) </span></div><div><span> ! All calculations are done using SEPARABLE non-local form</span></div><div><span> ! IMPORTANT : multiple projectors allowed but not</span></div><div><span> ! properly inplemented, use only if you know what you are doing</span></div><div><span> !</span></div><div><span> ! 3:ultrasoft PP or PAW</span></div><div><span> file_pseudopw = 'Te.rel-pbe-n-rrkj_Park.upf' !name of file</span></div><div><span> lloc = 0 !Angular momentum of the local channel.</span></div><div><span> ! * lloc=-1 or lloc=-2 pseudizes the all-electron potential</span></div><div><span> ! if lloc=-2 the original recipe of Troullier-Martins</span></div><div><span> ! is used (zero first and second derivatives at r=0)</span></div><div><span> ! * lloc>-1 uses the corresponding channel as local PP</span></div><div><span> ! NB: if lloc>-1, the corresponding channel must be the last in the</span></div><div><span> ! list of wavefunctions appearing after the namelist &inputp</span></div><div><span> ! In the relativistic case, if lloc > 0 both the j=lloc-1/2 and</span></div><div><span> ! the j=lloc+1/2 wavefunctions must be at the end of the list.</span></div><div><span> nlcc = .true. !Defualt : .false.</span></div><div><span> ! if .true. produce a PP with the nonlinear core correction</span></div><div><span>! tm = .true. !.true. for Troullier-Martins pseudization</span></div><div><span> ! .false. for Rappe-Rabe-Kaxiras-Joannopoulos pseudization(RKKJ)</span></div><div><span> rho0 = 0.001 !Default : 0.0</span></div><div><span> ! Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos</span></div><div><span> ! method with 3 Bessel functions fails, specifying rho0 > 0</span></div><div><span> ! may allow to override the problem (using 4 Bessel functions).</span></div><div><span> ! Typical values are in the order of 0.01-0.02</span></div><div><span> author = 'Park' !name of author</span></div><div><span>/</span></div><div><span>5 !nwfs:number of wavefunctions to be pseudized</span></div><div><span> 5P 2 1 2.00 0.00 2.35 2.35 0.5</span></div><div><span> 5P 2 1 2.00 0.00 2.45 2.45 1.5</span></div><div><span> 5D 3 2 -1.00 0.20 2.35 2.35 1.5</span></div><div><span> 5D 3 2 -1.00 0.20 2.45 2.45 2.5</span></div><div><span> 5S 1 0 2.00 0.00 1.95 1.95 0.5</span></div><div><span>!nls nns lls ocs ener rcut rcutus jjs</span></div><div><span> !nls:wavefunction label/ ex) 1S, 2S</span></div><div><span> !nns:principal quantum number </span></div><div><span> !lls:angular momentum quantum number</span></div><div><span> !ocs:occupation number</span></div><div><span> !ener:Energy (Ry) used to pseudize the corresponding state.</span></div><div><span> ! If 0.d0, use the one-electron energy of the all-electron state.</span></div><div><span> ! Do not use 0.d0 for unbound states!</span></div><div><span> !rcut:matching radius (a.u.) fpr norm conserving PP</span></div><div><span> !rcutus:matching radius (a.u.) for ultrasoft PP - only for pseudotype=3</span></div><div><span> !jjs:The total angular momentum (0.0 is allowed for complete shells)</span></div><div><span> !</span></div><div><span> !If rel=0 or rel=2;</span></div><div><span> !nwfs</span></div><div><span> !nls nns lls ocs ener rcut rcutus jjs</span></div><div><span> !* if lloc>-1 the state with lls=lloc must be the last</span></div><div><span> !* if lloc>0 in the relativistic case, both states with jjs=lloc-1/2</span></div><div><span> !and jjs=lloc+1/2 must be the last two</span></div><div><span> !</span></div><div><span> !else (rel=1)</span></div><div><span> !nwfs</span></div><div><span> !nls nns lls ocs ener rcut rcutus</span></div><div><span><br></span></div><div>Thank you</div><div><br></div><p style="font-size:10pt;font-family:sans-serif;padding:0 0 0 10pt"><span>-----Original Message-----</span><br><b>From:</b> "Lorenzo Paulatto"<lorenzo.paulatto@cnrs.fr> <br><b>To:</b> <users@lists.quantum-espresso.org>; <br><b>Cc:</b> <br><b>Sent:</b> 2024-11-13 (수) 16:49:22 (GMT+09:00)<br><b>Subject:</b> Re: [QE-users] [pseudopotential convergence]<br><br></p>
<p><br>
</p>
<div>On 13/11/2024 08:28, 박기명 wrote:<br>
</div>
<blockquote type="cite" cite="mid:7f33749bd913363658e65679b01f73d8@cweb015.nm">
<div style="font-size:14px; font-family:Gulim,굴림,sans-serif;"><span style="font-size: 14px; font-family: Gulim, 굴림, sans-serif;">Dear
users,</span>
<div><br>
</div>
<div><span style="-webkit-font-smoothing: antialiased; -webkit-tap-highlight-color: transparent; margin: 0px; padding: 0px; color: rgb(0, 0, 0); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">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)</span><br style="color: rgb(0, 0, 0); font-family: noto, notojp, notokr, Helvetica, Microsoft YaHei, Apple SD Gothic Neo, Malgun Gothic, 맑은 고딕, Dotum, 돋움, sans-serif; font-size: 18px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">
<span style="-webkit-font-smoothing: antialiased; -webkit-tap-highlight-color: transparent; margin: 0px; padding: 0px; color: rgb(0, 0, 0); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">But
as below, total energy tends to oscillating as ecut goes</span><span style="-webkit-font-smoothing: antialiased; -webkit-tap-highlight-color: transparent; margin: 0px; padding: 0px; color: rgb(0, 0, 0); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">
</span><span style="-webkit-font-smoothing: antialiased; -webkit-tap-highlight-color: transparent; margin: 0px; padding: 0px; color: rgb(0, 0, 0); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">up. </span><span>Could
this be an issue?</span></div>
</div>
</blockquote>
<p><br>
</p>
<p>Only if it oscillates more that conv_thr</p>
<p>kind regards<br>
</p>
<p><br>
</p>
<blockquote type="cite" cite="mid:7f33749bd913363658e65679b01f73d8@cweb015.nm">
<div style="font-size:14px; font-family:Gulim,굴림,sans-serif;">
<div><span style="-webkit-font-smoothing: antialiased; -webkit-tap-highlight-color: transparent; margin: 0px; padding: 0px; color: rgb(0, 0, 0); font-family: Gulim, 굴림, sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(253, 253, 253); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">It
shows the same pattern as alternating series convergence.</span></div>
<div><span style="background-color: rgb(253, 253, 253);"><br>
</span></div>
<div><span style="background-color: rgb(253, 253, 253);">ecut(Ry)
total energy (Ry)</span></div>
<div><span>10 -466.85130800</span></div>
<div><span>20 -518.23729950</span></div>
<div><span>30 -537.49773545</span></div>
<div><span>40 -545.88252183</span></div>
<div><span>50 -549.27756332</span></div>
<div><span>60 -550.36699157</span></div>
<div><span>70 -550.62747228</span></div>
<div><span>80 -550.66652621</span></div>
<div><span>90 -550.66985572</span></div>
<div><span>100 -550.66970192</span></div>
<div><span>110 -550.66993898</span></div>
<div><span>120 -550.66982014</span></div>
<div><span>130 -550.66992940</span></div>
<div><span>140 -550.66993080</span></div>
<div><span>150 -550.66990365</span></div>
<div><span>160 -550.67000330</span></div>
<div><span>170 -550.66996727</span></div>
<div><span>180 -550.67002488</span></div>
<div><span>190 -550.67006554</span></div>
<div><span>200 -550.67002601</span></div>
<div style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);"><br>
</span></div>
<div style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);">Thank
you</span></div>
<div style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);"><br>
</span></div>
<div style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);">Sincerely,</span></div>
<div style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);">Gimyung
Park</span></div>
<div style="font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; text-align: left;"><span style="font-size: 14px;font-style: normal;font-weight: 400;font-family: Gulim, 굴림, sans-serif;color: rgb(0, 0, 0);">Yonsei
University</span></div>
<div style="display: block; margin: 50px 35px 0px 34px; border: 1px solid var(--color-button-line); border-radius: 5px; font-variant-ligatures: normal; font-variant-caps: normal; letter-spacing: -0.5px; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><br>
<span style="font-size: 16px; font-style: normal; font-weight: 400; font-family: Malgun Gothic, 맑은 고딕, -apple-system, BlinkMacSystemFont, system-ui, Apple SD Gothic Neo, Helvetica Neue, Helvetica, Arial, Dotum, 돋움, sans-serif; color: rgb(30, 30, 35);">
</span></div>
<div><span><br>
</span></div>
<div><span style="background-color: rgb(253, 253, 253);"><br>
</span></div>
</div>
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</table>
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<fieldset></fieldset>
<pre wrap="">_______________________________________________
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</blockquote>
<div>-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://people.impmc.fr/lpaulatto/" rel="noreferrer noopener" target="_blank">http://people.impmc.fr/lpaulatto/</a>
- <a href="https://anharmonic.github.io/" rel="noreferrer noopener" target="_blank">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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