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<p>Dear Ali,</p>
<p><br>
</p>
<p>Please check how to make posts on this forum (affiliation, QE version etc.): <a href="https://www.quantum-espresso.org/users-forum/" class="OWAAutoLink" id="LPlnk846740" previewremoved="true">
https://www.quantum-espresso.org/users-forum/</a><br>
</p>
<p><br>
</p>
<p>The cutoff and MV broadening are too low - try to use the parameters suggested by the QE input generator:
<a href="https://www.materialscloud.org/work/tools/qeinputgenerator" class="OWAAutoLink" id="LPlnk111660" previewremoved="true">
https://www.materialscloud.org/work/tools/qeinputgenerator</a></p>
<p>Also note what are the pseudopotentials suggested by the tool above.</p>
<p><br>
</p>
<p>Remember that Hubbard U is not transferable between VASP and QE because the Hubbard projectors are different as well as pseudos - more here
<a href="http://theossrv1.epfl.ch/Main/DFTHubbard" class="OWAAutoLink" id="LPlnk324757" previewremoved="true">
http://theossrv1.epfl.ch/Main/DFTHubbard</a></p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Ali Jaberi <ali.jaberi@mail.mcgill.ca><br>
<b>Sent:</b> Tuesday, July 12, 2022 5:39:47 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Convergence problem in vc-relax</font>
<div> </div>
</div>
<div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Hi,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
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>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Here is my input file:</div>
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<br>
</div>
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<span style="font-size:12pt;margin:0px">-----------------------------------------------------------------------------------------</span><br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
&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>
-----------------------------------------------------------------------------------------</div>
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<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Ther pressures I got for this relaxation are very high at each step!!!</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<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>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Best.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Ali Jaberi</div>
</div>
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