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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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<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>
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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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