Dear <font color="#888888">Somesh,<br><br>do you think this is reasonable when all the atoms in my system is at their equilibrium position?<br><br>vega<br></font><br><div class="gmail_quote">On Fri, Nov 27, 2009 at 4:33 AM, Somesh Kumar Bhattacharya <span dir="ltr"><<a href="mailto:somesh.kb@gmail.com">somesh.kb@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear Vega,<br><br>something is wrong in your simulation. I don't know exactly what. The constant of motion is changing by 0.01 hartree which is quite significant. <br>
<br>Regards,<br><font color="#888888"><br>Somesh</font><div><div></div><div class="h5"><br><br><div class="gmail_quote">
On Fri, Nov 27, 2009 at 1:26 PM, vega lew <span dir="ltr"><<a href="mailto:quantumdft@gmail.com" target="_blank">quantumdft@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear friend,<br><br>thank you for you information.<br>I attach the file in the list. In the file, I find the 8th column is not remain the same.<br><br>thank you again.<br><font color="#888888"><br>vega</font><div><div></div>
<div><br><br><div class="gmail_quote">On Fri, Nov 27, 2009 at 4:04 AM, Somesh Kumar Bhattacharya <span dir="ltr"><<a href="mailto:somesh.kb@gmail.com" target="_blank">somesh.kb@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear Vega,<br><br>The CP program prints different energy in the output file *.evp. In this file the eighth column is the constant of motion which should remain a constant. Plot this eighth column vs the timesteps and see what fluctuations are you getting in the plot. <br>
<br>This is I guess what Stefano asked you. <br><br>Regards,<br><br>Somesh<div><div></div><div><br><br><div class="gmail_quote">On Fri, Nov 27, 2009 at 12:42 PM, vega lew <span dir="ltr"><<a href="mailto:quantumdft@gmail.com" target="_blank">quantumdft@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear sir,<br><br>Did you ask whether the (etot+ekinc) conserve during the dynamic process?<br>
<br>I sum the corresponding columns. I found it is not changing very much.<br><br>For example, the (ekinc+ etot) is -4369.40879 (-4369.44669+0.0379) at 2200 step.<br>
Then it changes to -4369.41514 (-4369.45479+0.03965) at 2300 step.<br>And it sometimes goes a little up and sometimes a little down. But the value is in range of<br>-4369.41 and -4369.45.<br><br>thank you for reading.<br>
<font color="#888888">
<br>vega</font><div><div></div><div><br><br><br><div class="gmail_quote">On Fri, Nov 27, 2009 at 2:02 AM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
is the total (kinetic + potential) energy conserved ?<br>
stefano<br>
<div><div></div><div><br>
vega lew wrote:<br>
> dear all,<br>
><br>
> I want to calculate certain heterogeneous reaction on a solid surface.<br>
> First input the initial structure from previous pw.x relaxations.<br>
> Second I fixed ions and let electron damping calculation run;<br>
> Then un-fixed the ions and let both electron and ions damping<br>
> calculations run.<br>
> Third I gave a random motion to the atoms in the system with<br>
> amprp(1)~(3) = 0.01<br>
> and then repeated second step to bring the system to the ground state.<br>
> Fourth I added temperature (300K) to the system, using verlet schedule.<br>
><br>
> But the temperature continuously going down, from 1000K to 150K during<br>
> the fisrt 3000 steps.<br>
> I think there might be something wrong with my cp.x calcuation.<br>
> Do you think the amprp(1)~(3) = 0.01 of random motion is too small?<br>
><br>
> Here is the input of my dynamics process,<br>
> &CONTROL<br>
><br>
> title = 'CP'<br>
> ,<br>
> calculation = 'cp'<br>
> ,<br>
> restart_mode = 'restart'<br>
> ,<br>
> outdir = '/disk5/nanjing/vega/cp/300/' ,<br>
> wfcdir = '/tmp/'<br>
> ,<br>
> pseudo_dir =<br>
> '/home/software/nanjing/vega/espresso-4.0.1/pseudo/' ,<br>
> prefix = 'cp_molecular' ,<br>
> nstep = 99999 ,<br>
> dt = 10,<br>
> iprint = 5,<br>
> isave =<br>
> 150,<br>
> /<br>
><br>
> &SYSTEM<br>
><br>
> ibrav =<br>
> 8,<br>
> celldm(1) =24.8624,<br>
> celldm(2) = 0.8520,<br>
> celldm(3) = 1.6964,<br>
> nat =<br>
> 147,<br>
> ntyp = 3,<br>
> nr1b = 20,<br>
> nr2b = 20,<br>
> nr3b = 20,<br>
> nbnd =<br>
> 630,<br>
> ecutwfc = 30,<br>
> ecutrho = 300,<br>
> /<br>
><br>
><br>
> &ELECTRONS<br>
> electron_dynamics = 'verlet',<br>
> /<br>
><br>
> &IONS<br>
><br>
> ion_dynamics = 'verlet'<br>
> ion_temperature = 'nose',<br>
> tempw = 300,<br>
> /<br>
> ..................<br>
> ..................<br>
><br>
> best wishes,<br>
><br>
> vega<br>
><br>
> --<br>
> ==================================================================================<br>
> Vega Lew ( weijia liu)<br>
> Graduate student<br>
> State Key Laboratory of Materials-oriented Chemical Engineering<br>
> College of Chemistry and Chemical Engineering<br>
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>
> ******************************************************************************************************************<br>
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</blockquote></div><br><br clear="all"><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>Graduate student<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com" target="_blank">vegalew@gmail.com</a><br></div></div><div><div></div><div>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China <br>
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<br></blockquote></div><br><br clear="all"><br></div></div>-- <br>Somesh Kr. Bhattacharya<br>Post Doctoral Fellow<br>Room No. 263,<br>Leonardo Building,<br>The Abdus Salam International Centre for Theoretical Physics<br>
Strada Costiera, 11<br>
I-34014 Trieste<br>Italy<br>Phone: +39-040-2240399<br><a href="http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/" target="_blank">http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/</a><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>Graduate student<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com" target="_blank">vegalew@gmail.com</a><br>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China <br>****************************************************************************************************************** <br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Somesh Kr. Bhattacharya<br>Post Doctoral Fellow<br>Room No. 263,<br>Leonardo Building,<br>The Abdus Salam International Centre for Theoretical Physics<br>Strada Costiera, 11<br>
I-34014 Trieste<br>Italy<br>Phone: +39-040-2240399<br><a href="http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/" target="_blank">http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/</a><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>Graduate student<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China <br>****************************************************************************************************************** <br>