<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto">Hi,<div><br></div><div>At first look it seems your cutoff is a bit too small, as well as your conv_thr.</div><div>Pressure usually is rather affected by low cutoff. I’d expect at least 80/90 Ry cutoff for converged results within sensible parameters.</div><div><br></div><div>Best,</div><div>Lorenzo</div><div><br><div dir="ltr">Inviato da iPhone</div><div dir="ltr"><br><blockquote type="cite">Il giorno 12 lug 2022, alle ore 17:40, Ali Jaberi <ali.jaberi@mail.mcgill.ca> ha scritto:<br><br></blockquote></div><blockquote type="cite"><div dir="ltr">
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Hi,</div>
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I am trying to relax the structure for Li(Ni1/3Mn1/3Co1/3)O2. I could relax the structure with VASP but not with Quantum ESPRESSO. I have tried changing so many parameters but could not get any result so end up posting my problem here.</div>
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Here is my input file:</div>
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&control
<div> calculation='vc-relax'</div>
<div> nstep = 500,</div>
<div> restart_mode = 'from_scratch' ,</div>
<div> pseudo_dir = '....' ,</div>
<div> outdir = './outdir'</div>
<div> prefix = 'NMC',</div>
<div> verbosity ='high' ,</div>
<div> tprnfor = .true.</div>
<div> etot_conv_thr= 1.0D-3</div>
<div> forc_conv_thr = 1.0D-2</div>
<div>/</div>
<div><br>
</div>
<div>&system</div>
<div> ibrav = 0,</div>
<div> nat =36,</div>
<div> ntyp =5,</div>
<div> ecutwfc = 34 ,</div>
<div> ecutrho = 380,</div>
<div> occupations ='smearing',</div>
<div> smearing='mv',</div>
<div> degauss=0.001,</div>
<div> nspin = 2,</div>
<div> starting_magnetization(2)=0.7,</div>
<div> starting_magnetization(3)=0.7,</div>
<div> starting_magnetization(4)=0.7,</div>
<div> lda_plus_u = .true.</div>
<div> Hubbard_U(2)=4.84,</div>
<div> Hubbard_U(3)=5.0,</div>
<div> Hubbard_U(4)=5.96,</div>
<div>/</div>
<div><br>
</div>
<div>&electrons</div>
<div> electron_maxstep = 700</div>
<div> conv_thr = 1.0d-4,</div>
<div> mixing_beta = 0.3,</div>
<div> diagonalization = 'david',</div>
<div>/</div>
<div><br>
</div>
<div>&IONS</div>
<div> ion_dynamics = "bfgs",</div>
<div>/</div>
<div><br>
</div>
<div>&CELL</div>
<div> cell_dynamics = 'bfgs'</div>
<div> press_conv_thr = 0.9</div>
<div>/</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div>Li 6.940 Li.pbe-sl-rrkjus_psl.1.0.0.UPF</div>
<div>Mn 54.938 Mn.pbe-spn-rrkjus_psl.0.3.1.UPF</div>
<div>Co 58.933 Co.pbe-spn-rrkjus_psl.0.3.1.UPF</div>
<div>Ni 58.693 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF</div>
<div>O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF</div>
<div><br>
</div>
<div>CELL_PARAMETERS angstrom</div>
<div>4.92404724 0.00000000 0.00000000</div>
<div>-2.46202362 4.26435000 0.00000000</div>
<div>0.00000000 0.00000000 14.14560000</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS angstrom</div>
<div>Co -0.81985389 4.26292856 11.78328480</div>
<div>Co 0.82231591 1.42144999 2.34816960</div>
<div>Co 2.46202362 4.26435000 7.07280000</div>
<div>Li 0.00000000 0.00000000 0.00000000</div>
<div>Li -0.81985389 4.26292856 4.71048480</div>
<div>Li 0.82231591 1.42144999 9.42096960</div>
<div>Li -0.00000003 2.84290001 0.00000000</div>
<div>Li 1.64216978 2.84147854 4.71048480</div>
<div>Li 3.28433951 0.00000000 9.42096960</div>
<div>Li 2.46202364 1.42144999 0.00000000</div>
<div>Li -0.81985387 1.42002855 4.71048480</div>
<div>Li -1.63970776 2.84290001 9.42096960</div>
<div>Mn -0.00000003 2.84290001 7.07280000</div>
<div>Mn 1.64216978 2.84147854 11.78328480</div>
<div>Mn 3.28433951 0.00000000 2.34816960</div>
<div>Ni 2.46202364 1.42144999 7.07280000</div>
<div>Ni -0.81985387 1.42002855 11.78328480</div>
<div>Ni -1.63970776 2.84290001 2.34816960</div>
<div>O 0.00000000 0.00000000 3.38910187</div>
<div>O 0.00000000 0.00000000 10.75649813</div>
<div>O -0.81985389 4.26292856 8.09958667</div>
<div>O -0.81985389 4.26292856 1.32138293</div>
<div>O 0.82231591 1.42144999 12.81007147</div>
<div>O 0.82231591 1.42144999 6.03186773</div>
<div>O -0.00000003 2.84290001 3.38910187</div>
<div>O -0.00000003 2.84290001 10.75649813</div>
<div>O 1.64216978 2.84147854 8.09958667</div>
<div>O 1.64216978 2.84147854 1.32138293</div>
<div>O 3.28433951 0.00000000 12.81007147</div>
<div>O 3.28433951 0.00000000 6.03186773</div>
<div>O 2.46202364 1.42144999 3.38910187</div>
<div>O 2.46202364 1.42144999 10.75649813</div>
<div>O -0.81985387 1.42002855 8.09958667</div>
<div>O -0.81985387 1.42002855 1.32138293</div>
<div>O -1.63970776 2.84290001 12.81007147</div>
<div>O -1.63970776 2.84290001 6.03186773</div>
<div><br>
</div>
<div>K_POINTS automatic</div>
<div>4 4 4 0 0 0</div>
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Ther pressures I got for this relaxation are very high at each step!!!</div>
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</div>
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<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-23972.31</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-26659.21</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-24871.74</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-24165.07</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-24040.51</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-23928.12</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-23974.47</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-24023.37</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-24016.41</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-24102.96</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-24097.08</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-24080.78</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-26559.80</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-24814.82</span></p>
<p class="p1" style="margin:0px;font:11px Menlo"><span class="s1" style="font-variant-ligatures:no-common-ligatures"><span class="Apple-converted-space">
</span>total <span class="Apple-converted-space"> </span>stress<span class="Apple-converted-space">
</span>(Ry/bohr**3) <span class="Apple-converted-space"> </span>
(kbar) <span class="Apple-converted-space"> </span>P= <span class="Apple-converted-space">
</span>-24024.82</span></p>
<br>
This is exactly the structure VASP could converge so there should be a problem in the parameters or the algorithm. I really appreciate it if anyone could help me with this.</div>
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Best.</div>
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Ali Jaberi</div>
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