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<p>CP dynamics requires the existence of a gap in the electronic
spectrum.</p>
<p>you can force cp.x to minimize the electronic state by using
"cg" as electron_dynamics method. I would use pw.x to perform
BOMD but if you are more familiar with cp.x you can try that.</p>
<p>stefano<br>
</p>
<div class="moz-cite-prefix">On 27/08/22 15:47, Jayraj Anadani
wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAFZg28sj8qjYrbi5RVN4jdtFW14TJuddgcfwjmPX=j-7M9GoYw@mail.gmail.com">
<div dir="ltr">Hello sir,
<div>I have one more question regarding this : can I perform the
cpmd simulation method using cp.x in quantum espresso to
simulate the metallic glass system ? I did this cpmd but I
couldn't control the kinetic energy of the
electrons because my system is amorphorse metallic and
according to CP user guide the cpmd is not performing well
with amorphous metallic systems. or is BOMD using pwscf by
doing the reduce-T option is good for studying metallic glass
?</div>
<div><br>
</div>
<div>kindly suggest a feasible method to do DFT study of
metallic glass alloys using quantum espresso package.</div>
<div><br>
</div>
<div>thank you</div>
<div><br>
</div>
<div>regards</div>
<div>jayraj anadani</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Aug 26, 2022 at 10:04
PM Jayraj Anadani <<a href="mailto:jayrajanadani@spuvvn.edu" moz-do-not-send="true" class="moz-txt-link-freetext">jayrajanadani@spuvvn.edu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="auto">I appreciate your help
<div dir="auto">Thank you very much sir.</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 26 Aug, 2022, 7:16
pm Stefano de Gironcoli, <<a href="mailto:degironc@sissa.it" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">degironc@sissa.it</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div>
<p>I would take out small clusters from your 10000 cells
(possibly saturate with H atoms if you cut covalent
bonds), not relax (with the exception of relaxing the
extra H atoms you added to saturate), compute atomic
PDOS of the central atom(s) and verify that for
increasing number of atoms in the clusters these
quantities stabilize and converge.</p>
<p>if a significant size dependence results you may want
to play with the environ feature (<a href="http://www.quantum-environ.org/" rel="noreferrer" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">http://www.quantum-environ.org/</a>)
to minimize boundary effects<br>
</p>
<p>stefano<br>
</p>
<div>On 26/08/22 15:01, Jayraj Anadani wrote:<br>
</div>
<blockquote type="cite">
<div dir="auto">I have one amorphorse metallic system
of 10000 atoms in which several clusters are in it.
I want to calculate atomic bonding and electronic
interaction through finding DOS/PDOS and Charge
analysis of a small cluster part of a large
amorphorse metallic system.
<div dir="auto">My cluster size is upto 13 to 25
atoms which is part of large md simulation.</div>
<div dir="auto"><br>
</div>
<div dir="auto">So can i have to do relaxation or i
can directly do scf calculation with restricted
parameter ?</div>
<div dir="auto"><br>
</div>
<div dir="auto">Thank you </div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 26 Aug,
2022, 6:04 pm Stefano de Gironcoli, <<a href="mailto:degironc@sissa.it" rel="noreferrer" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">degironc@sissa.it</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px
0px 0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div>
<p>I dont think that a 10-20 atom cluster
configuration extracted from a 10000 condensed
phase has anything to do with the same system
at 300 K.</p>
<p>possibly some electronic properties of the
central molecule may be similar to the
corresponding properties in the condensed
phase but no guarantee. <br>
</p>
<p>if you relax or perform md for the cluster
you loose your (tiny) connection with the
original cell. <br>
</p>
<div>I fail to understand what is your problem
and what you would like to compute/understand
<br>
</div>
<div><br>
</div>
<div>stefano<br>
</div>
<div><br>
</div>
<div>On 26/08/22 13:52, Jayraj Anadani wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Thank you sir, for your reply
<div>but <span>I have one particular
molecular system of 10-20 atoms which I
am getting from a simulation of a large
atom (around 10000 atoms) at a 300K
temperature from a molecular dynamic
simulation (LAMMPS). and I also did
optimization of that MD structure which
is amorphous metallic glass. Now,</span>
<div>
<div><font face="arial narrow,
sans-serif"> Can I do dft study of a
small part of a single molecule of a
large MD simulation(~10000 atoms) ?</font></div>
<div><font face="arial narrow,
sans-serif">till now i did below
things but i am bit confused which
way is best way to study DFT . i
also dis AIMD/CPMD but for metallic
glass CPMD doesn't work good with
PAW PP.</font></div>
<div><font face="arial narrow,
sans-serif">so,</font></div>
<div><font face="arial narrow,
sans-serif">1. Can I do direct SCF
calculation(without relax) by giving
a condition of <b>forc_conv_thr</b> and <b>tot_conv_thr</b> with
creating a vacuum</font><span>(for a
non-periodic system)</span><span> of
around 15 Angstrom to converge
properly. </span><b>OR</b></div>
<div><font face="arial narrow,
sans-serif">2. I should do the RELAX
calculation with vacuum and then go
to the <b>scf</b> calculation to
find the total energy and then <b>nscf</b>. </font></div>
<div><font face="arial narrow,
sans-serif"><br>
</font></div>
<div><font face="arial narrow,
sans-serif">***questions:</font></div>
<div><font face="arial narrow,
sans-serif">1. what if I relax a
system and position is changed a
bit(which is obvious) to minimize
the total energy but that energy is
at zero kelvin dft calculation and I
want to study the system at 300K. So
how can small parts of a
structure reflect large MD
simulation structural properties?</font></div>
<div><span style="font-family:"arial narrow",sans-serif;color:rgb(0,0,0);font-size:14px;white-space:pre-wrap">
</span></div>
<div><span style="font-family:"arial narrow",sans-serif;color:rgb(0,0,0);font-size:14px;white-space:pre-wrap">Thank you</span></div>
</div>
<div><span style="font-family:"arial narrow",sans-serif;color:rgb(0,0,0);font-size:14px;white-space:pre-wrap">regards </span></div>
<div><span style="font-family:"arial narrow",sans-serif;color:rgb(0,0,0);font-size:14px;white-space:pre-wrap">
</span></div>
<div><span style="font-family:"arial narrow",sans-serif;color:rgb(0,0,0);font-size:14px;white-space:pre-wrap">
</span></div>
<div><span style="font-family:"arial narrow",sans-serif;color:rgb(0,0,0);font-size:14px;white-space:pre-wrap">jayraj anadani</span></div>
<div><span style="font-family:"arial narrow",sans-serif;color:rgb(0,0,0);font-size:14px;white-space:pre-wrap">Ph.D. Research scholar
Department of physics</span></div>
<div><span style="font-family:"arial narrow",sans-serif;color:rgb(0,0,0);font-size:14px;white-space:pre-wrap">sardar patel university</span></div>
<div><span style="font-family:"arial narrow",sans-serif;color:rgb(0,0,0);font-size:14px;white-space:pre-wrap">india</span></div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri,
Aug 26, 2022 at 5:00 PM Stefano de
Gironcoli <<a href="mailto:degironc@sissa.it" rel="noreferrer noreferrer" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">degironc@sissa.it</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">Dear
JAYRAJ ANADANI,<br>
<br>
calculation="scf" corresponds to a
minimization of the total energy <br>
at fixed atomic positions. you chose where
to put the ions. the code <br>
does its best to return the corresponding
energy.<br>
<br>
calculaiton="relax" corresponds to a
series of scf calculations, <br>
followed by forces evaluation and geometry
update to minimize the energy <br>
of the system. The code does its best to
converge to a minimum (non <br>
necessarily the global minimum) in the GS
potential energy surface.<br>
<br>
there is no temperature in any of these
calculations.<br>
<br>
if you want to simulate the system at
finite (classical) temperature <br>
for the atoms you should perform MD
simlations<br>
<br>
stefano<br>
<br>
On 26/08/22 05:02, Jayraj Anadani wrote:<br>
> Dear QE<br>
> I put H2O molecular
atoms small far apart from each <br>
> other within large supercell so that
the periodic image of the H2O do <br>
> not interact with each other and run
a scf calculation my convergence <br>
> done successfully with good amount of
accuracy upto 10^-9. But it is <br>
> not reflecting original H2O molecule
at 300 Kelvin...but when i <br>
> relaxing these atoms and then did scf
calculation they are reflecting <br>
> H2O at 300k by observing bond angel
and length.. how ? And my question is<br>
> 1) scf is also doing calculation
using iteration method algorithm by <br>
> using electronic densities at ground
state so why they converge when <br>
> two hydrogen atoms and one oxygen
atom are not at appropriate <br>
> distance.still scf converge how ?<br>
> 2) also by doing relax calculation
all of sudden two hydrogen and one <br>
> oxygen come closer and they formed a
bond and bond angel which is <br>
> reflect 300k H2O molecule structure.
So how two hydrogen and one <br>
> oxygen atoms knows during relaxation
that i have to make structure at <br>
> a room temperature?<br>
><br>
><br>
> Thank you<br>
> Regards<br>
><br>
> JAYRAJ ANADANI<br>
> Ph.D Research scholar<br>
> Department of physics<br>
> Sardar Patel University<br>
> Anand,Gujarat,<br>
> India<br>
><br>
>
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_______________________________________________<br>
The Quantum ESPRESSO community stands by
the Ukrainian<br>
people and expresses its concerns about
the devastating<br>
effects that the Russian military
offensive has on their<br>
country and on the free and peaceful
scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
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<fieldset></fieldset>
<pre>_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a>
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</blockquote>
</div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the
Ukrainian<br>
people and expresses its concerns about the
devastating<br>
effects that the Russian military offensive has on
their<br>
country and on the free and peaceful scientific,
cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer
noreferrer noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a><br>
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<br>
<fieldset></fieldset>
<pre>_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a>
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</blockquote>
</div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer
noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
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</blockquote>
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<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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