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<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
Dear QE Experts,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
I am trying to create an amouphous structure (Na2SiO3) using a melting-cooling process. I use "vc-md" for my calculation but the obtained density seems to be incorrect.</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
In more detail, I start with orthogonal cell containing 138 atoms to maintain the density of 2.6 g/cm^3 [1]. In the melting process, I run the vc-md (NPT) at 5000 K and pressure of 1 atm (0.00 1kbar). After several MD steps the cell shrinks at lot causing the
density increases to 4.77 g/cm^3. </div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
Therefore, I wonder I have done something wrong with the input. Maybe, I have misunderstood that "<span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">press
= 0.001" is something else but not the external pressure acting on the cell.</span></div>
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<br>
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I appreciate any help and advice</div>
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<br>
</div>
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Regards</div>
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<br>
</div>
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........................................................................................</div>
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INPUT</div>
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</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
&CONTROL</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
calculation='vc-md',</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
restart_mode = 'from_scratch',</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
tstress = .true.,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
nstep =20000,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
dt = 20.0,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
outdir='./tmp/',</div>
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prefix='NSO',</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
pseudo_dir='=/pseudo/'</div>
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/</div>
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&SYSTEM</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
ibrav = 0,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
nat = 138,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
ntyp = 3,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
ecutwfc=40.0,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
ecutrho=160.0,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
occupations = 'smearing',</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
smearing = 'gauss',</div>
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degauss = 0.01,</div>
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/</div>
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&ELECTRONS</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
conv_thr = 1.d-6,</div>
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electron_maxstep = 500,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
mixing_beta = 0.7D0,</div>
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mixing_mode='local-TF',</div>
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/</div>
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&IONS</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
ion_dynamics='beeman',</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
ion_temperature = 'andersen',</div>
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tempw = 5000,</div>
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/</div>
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&CELL</div>
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cell_dynamics='pr', </div>
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press = 0.001,</div>
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cell_dofree = 'z',</div>
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/</div>
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ATOMIC_SPECIES</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
O 15.999 O.pbe-hgh.UPF</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
Na 22.990 Na.pbe-sp-hgh.UPF</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
Si 28.085 Si.pbe-hgh.UPF</div>
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<br>
</div>
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CELL_PARAMETERS angstrom</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
17.4419994354 0.0000000000 0.0000000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
0.0000000000 10.0699996948 0.0000000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
0.0000000000 0.0000000000 10.1600000000</div>
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K_POINTS gamma</div>
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ATOMIC_POSITIONS angstrom</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
O<span style="white-space: pre;"> </span>14.268993<span style="white-space: pre;">
</span>1.361002<span style="white-space: pre;"> </span>3.297000</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
O<span style="white-space: pre;"> </span>8.769019<span style="white-space: pre;">
</span>1.382002<span style="white-space: pre;"> </span>3.281000</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
O<span style="white-space: pre;"> </span>3.069007<span style="white-space: pre;">
</span>1.401002<span style="white-space: pre;"> </span>3.266000</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
O<span style="white-space: pre;"> </span>14.253031<span style="white-space: pre;">
</span>1.376002<span style="white-space: pre;"> </span>6.496000</div>
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....................................</div>
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OUTPUT</div>
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......................................................................................................</div>
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<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
Computing stress (Cartesian axis) and pressure</div>
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<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
total stress (Ry/bohr**3) (kbar) P=-5249.70</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
-0.05197737 -0.00014172 0.00026844 -7646.13 -20.85 39.49</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
-0.00014172 -0.04974923 0.00007203 -20.85 -7318.36 10.60</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
0.00026844 0.00007203 -0.00533369 39.49 10.60 -784.61</div>
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<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
Entering Dynamics; it = 22 time = 0.02033 pico-seconds</div>
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<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
new lattice vectors (alat unit) :</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
1.000000000 0.000000000 0.000000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
0.000000000 0.577342049 0.000000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
0.000000000 0.000000000 0.319288923</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
new unit-cell volume = 6600.8893 (a.u.)^3</div>
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new positions in cryst coord</div>
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<span style="white-space: pre;"></span>................................................................</div>
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<span style="white-space: pre;"></span>................................................</div>
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<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
Ekin = 122.83179595 Ry T = ****** K Etot = -6172.23708296</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
new unit-cell volume = 6600.88934 a.u.^3 ( 978.15087 Ang^3 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
density = 4.76597 g/cm^3</div>
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<br>
</div>
<span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">[1]. </span><a href="http://www.ilo.org/dyn/icsc/showcard.display?p_version=2&p_card_id=0359" target="_blank" rel="noopener noreferrer" data-auth="NotApplicable" class="x_OWAAutoLink" id="LPlnk956582" style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;" previewremoved="true">http://www.ilo.org/dyn/icsc/showcard.display?p_version=2&p_card_id=0359</a><br>
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