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Hey!
<div>I suggest you to put in section:</div>
<div>&control</div>
<div>etot_conv_thr =1.d-4 # this one for convergence threshold on total energy for ionic minimization</div>
<div>forc_conv_thr=1.d-3 #the same thing but convergence threshold on forces </div>
<div><br>
</div>
<div>U can put also in section</div>
<div>&electrons</div>
<div>Conv_thr = 1.0e-6</div>
<div>Mixing_beta=0.2</div>
<div>Mixing_mode = “plain”</div>
<div>Mixing_ndim=8 </div>
<div><br>
</div>
<div>U can check your cell_parameters… its not seems to me that is body cubic center! </div>
<div><br>
</div>
<div>Try it and tell me … </div>
<div>Best regards, </div>
<div>Sally</div>
<div>
<div dir="ltr"><br>
<blockquote type="cite">On 19 Feb 2022, at 17:59, Naharin Jannath <naharin.jannath0o0@gmail.com> wrote:<br>
<br>
</blockquote>
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<blockquote type="cite">
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<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
I ran the VC-RELAX for simple niobium until I get a converged value. But at the bottom of the output, the cell parameter stops changing. Also, the pressure is well below the "pres_conv_thr" which was set to 0.01 in the input file. Can anyone tell me how to
fix it? Also, my CELL_PARAMETER vs K curve is not smooth even using large smearing.</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
&CONTROL</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
calculation = 'vc-relax'</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
restart_mode = 'from_scratch'</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
prefix = 'Nb'</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
etot_conv_thr = 0.000001</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
pseudo_dir = '.'</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
outdir = '.'</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
disk_io = 'none'</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
tstress = .true.</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
tprnfor = .true.</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
/</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
&SYSTEM</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
degauss = 0.05</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
ecutrho = 360</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
ecutwfc = 45</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
ibrav = 0</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
nat = 1</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
ntyp = 1</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
occupations = "smearing"</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
smearing = "gaussian"</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
/</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
&ELECTRONS</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
conv_thr = 1.0e-08</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
electron_maxstep = 200</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
mixing_mode = 'plain'</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
mixing_beta = 0.5</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
startingpot = "atomic"</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
startingwfc = "atomic+random"</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
/</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
&IONS</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
ion_dynamics = "bfgs"</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
/</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
&CELL</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
cell_dynamics = "bfgs"</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
press_conv_thr = 0.01</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
/</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
ATOMIC_SPECIES</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
ATOMIC_POSITIONS {crystal}</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
Nb 0.00 0.00 0.00</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
CELL_PARAMETERS {angstrom}</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
1.675751271 1.675751271 1.675751271</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
-1.675751271 1.675751271 1.675751271</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
-1.675751271 -1.675751271 1.675751271</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
K_POINTS {automatic}</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
10 10 10 0 0 0</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
output --</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
PRESSURE -</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
total stress (Ry/bohr**3) (kbar) P= -47.02</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
total stress (Ry/bohr**3) (kbar) P= -9.58</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
total stress (Ry/bohr**3) (kbar) P= 0.65</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
total stress (Ry/bohr**3) (kbar) P= 0.02</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
total stress (Ry/bohr**3) (kbar) P= 0.01</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
total stress (Ry/bohr**3) (kbar) P= -0.21</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
CELL_PARAMETERS (angstrom)</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
1.662361144 1.662361144 1.662361144</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
--</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
CELL_PARAMETERS (angstrom)</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
1.659001159 1.659001159 1.659001159</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
--</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
CELL_PARAMETERS (angstrom)</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
1.659212618 1.659212618 1.659212618</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
--</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
CELL_PARAMETERS (angstrom)</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
1.659217666 1.659217666 1.659217666</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
--</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
CELL_PARAMETERS (angstrom)</div>
<div class="gmail-nova-legacy-e-text gmail-nova-legacy-e-text--size-m gmail-nova-legacy-e-text--family-sans-serif gmail-nova-legacy-e-text--spacing-s gmail-nova-legacy-e-text--color-inherit gmail-redraft-text" style="border:0px;margin:0px 0px 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
1.659217666 1.659217666 1.659217666</div>
</div>
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</blockquote>
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