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<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">Dear
Riccardo Bertossa,</span><br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">Can
CPMD run in NVT? Now I perform a system at 300K. </span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><img size="19273" contenttype="image/png" unselectable="on" style="max-width: 100%; user-select: none;" data-outlook-trace="F:1|T:1" src="cid:699ebdcb-eca4-4293-bb11-3ec1fa1e40db"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">Ekinc
is go up all the time:</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><img size="15469" contenttype="image/png" unselectable="on" style="max-width: 100%; user-select: none;" data-outlook-trace="F:1|T:1" src="cid:8e608b01-ff5b-495c-854f-8a5da861e9c3"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">ETOT
and Econs go up all the time:</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><img size="26729" contenttype="image/png" unselectable="on" style="max-width: 100%; user-select: none;" data-outlook-trace="F:1|T:1" src="cid:4cc11732-f5e7-4524-965a-575db70e4f00"><br>
</span></div>
<div style=""><font color="#212121"><span style="font-size: 15px;">Econt is not a constant:</span></font></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><img size="18699" contenttype="image/png" unselectable="on" style="max-width: 100%; user-select: none;" data-outlook-trace="F:1|T:1" src="cid:f77d6356-1df6-473c-a91a-0c0da4b153a0"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style=""><font color="#212121"><span style="font-size: 15px;">I have run 0K simulation to go to the ground state and give 300K, the input file is </span></font></div>
<div style=""><font color="#212121"><span style="font-size: 15px;"><span><br>
</span>
<div><span><br>
</span>
<div>&CONTROL<br>
</div>
<div> calculation='cp' ,</div>
<div> etot_conv_thr = 3.5D-6 ,<br>
</div>
<div> forc_conv_thr = 4.0D-4 ,<br>
</div>
<div> ekin_conv_thr = 1d-4 ,<br>
</div>
<div> pseudo_dir='/home/qeuser/SSSP_acc_PBE' ,<br>
</div>
<div> nstep = 70000 ,<br>
</div>
<div> tstress = .false. ,<br>
</div>
<div> tprnfor = .false. ,<br>
</div>
<div> dt=2.067,<br>
</div>
<div> isave = 100,<br>
</div>
<div> iprint = 10,<br>
</div>
<div> ndr = 56,<br>
</div>
<div> ndw = 57,<br>
</div>
<div> restart_mode = 'restart',<br>
</div>
<div> verbosity = 'low' ,<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&SYSTEM<br>
</div>
<div> ibrav=14,<br>
</div>
<div> celldm(1)=36.1187133640d0, celldm(2)=0.6119121863d0, celldm(3)=1.3079965678d0,<br>
</div>
<div> celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,<br>
</div>
<div> nat=63,<br>
</div>
<div> ntyp=2,<br>
</div>
<div> ecutwfc=50,<br>
</div>
<div> ecutrho=400,<br>
</div>
<div> input_dft='PBE',<br>
</div>
<div> vdw_corr = 'DFT-D3' ,<br>
</div>
<div> nr1b = 16 ,<br>
</div>
<div> nr2b = 16,<br>
</div>
<div> nr3b = 16 ,<br>
</div>
<div> nosym = .true. ,<br>
</div>
<div>/<br>
</div>
<div>&ELECTRONS<br>
</div>
<div> emass = 400<br>
</div>
<div> emass_cutoff = 2.50,<br>
</div>
<div> electron_dynamics = 'verlet' ,<br>
</div>
<div>/<br>
</div>
<div>&IONS<br>
</div>
<div> ion_dynamics = 'verlet',<br>
</div>
<div> tempw = 300 ,<br>
</div>
<div> ion_temperature = 'nose' ,<br>
</div>
<div> fnosep=6.6666,<br>
</div>
<div> ion_radius(1)=1.0,<br>
</div>
<div> ion_radius(2)=1.0,<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>ATOMIC_SPECIES<br>
</div>
<div> C 12.010700d0 C_pbe_v1.2.uspp.F.UPF<br>
</div>
<div> P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF<br>
</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {crystal}<br>
</div>
<div>P 0.207062953 0.994563394 0.532135751<br>
</div>
<div>P 0.042823633 0.994796583 0.465770116<br>
</div>
<div>C 0.157559602 0.119473623 0.509211511<br>
</div>
<div>C 0.092142096 0.120398444 0.486938482<br>
</div>
<div>P 0.453113260 0.016237452 0.533698293<br>
</div>
<div>P 0.289980002 0.986689982 0.464529400<br>
</div>
<div>C 0.399646081 0.133053286 0.505994952<br>
</div>
<div>C 0.335858066 0.117232823 0.482213070<br>
</div>
<div>P 0.704320783 0.007706925 0.532982064<br>
</div>
<div>P 0.538824580 0.008408401 0.468045855<br>
</div>
<div>C 0.654037234 0.132822314 0.511474768<br>
</div>
<div>C 0.587848371 0.135094109 0.489114957<br>
</div>
<div>P 0.956731588 -0.000006745 0.532145072<br>
</div>
<div>P 0.791554157 0.002228032 0.466394516<br>
</div>
<div>C 0.907495292 0.125510515 0.509696521<br>
</div>
<div>C 0.841931621 0.126642797 0.487430517<br>
</div>
<div>P 0.208266817 0.243782922 0.529541853<br>
</div>
<div>P 0.043965854 0.246589308 0.464392818<br>
</div>
<div>C 0.158728245 0.369838186 0.509463992<br>
</div>
<div>C 0.093217169 0.370873210 0.486709312<br>
</div>
<div>P 0.424177849 0.286343852 0.516852430<br>
</div>
<div>P 0.290089532 0.244400471 0.459582516<br>
</div>
<div>C 0.349540011 0.348792825 0.487513040<br>
</div>
<div>P 0.705574516 0.255089554 0.532107492<br>
</div>
<div>P 0.542012221 0.260506971 0.464249905<br>
</div>
<div>C 0.656129286 0.380833823 0.512136142<br>
</div>
<div>C 0.590214180 0.381152001 0.490082742<br>
</div>
<div>P 0.957108151 0.250073183 0.531244245<br>
</div>
<div>P 0.792998637 0.251922321 0.464998669<br>
</div>
<div>C 0.907321789 0.375462368 0.510050868<br>
</div>
<div>C 0.841746979 0.376334296 0.487596817<br>
</div>
<div>P 0.208402877 0.492352243 0.532960869<br>
</div>
<div>P 0.043963546 0.496372026 0.465432581<br>
</div>
<div>C 0.160144417 0.618157610 0.509696507<br>
</div>
<div>C 0.094342113 0.619600026 0.487659242<br>
</div>
<div>P 0.471073678 0.513328655 0.548894023<br>
</div>
<div>P 0.309129724 0.486227608 0.474070256<br>
</div>
<div>C 0.414925399 0.629235003 0.523346545<br>
</div>
<div>C 0.350961159 0.616373438 0.499640968<br>
</div>
<div>P 0.705395802 0.505478539 0.534378721<br>
</div>
<div>P 0.537192856 0.506995560 0.474222102<br>
</div>
<div>C 0.656825419 0.631333460 0.511436510<br>
</div>
<div>C 0.590845794 0.632466501 0.490389008<br>
</div>
<div>P 0.956482750 0.499986748 0.532254831<br>
</div>
<div>P 0.791270143 0.501641183 0.466922839<br>
</div>
<div>C 0.906923580 0.625196225 0.510129362<br>
</div>
<div>C 0.841214140 0.626345388 0.488309739<br>
</div>
<div>P 0.207667541 0.743674910 0.533472131<br>
</div>
<div>P 0.043998636 0.744658734 0.465730512<br>
</div>
<div>C 0.158052412 0.868776604 0.510578825<br>
</div>
<div>C 0.092761413 0.869723388 0.488195850<br>
</div>
<div>P 0.461194613 0.761061943 0.539728957<br>
</div>
<div>P 0.299530254 0.737206731 0.471960596<br>
</div>
<div>C 0.407654987 0.881987587 0.515312903<br>
</div>
<div>C 0.343486860 0.870097791 0.492007540<br>
</div>
<div>P 0.706175574 0.757137135 0.532107627<br>
</div>
<div>P 0.539960743 0.756974729 0.469099032<br>
</div>
<div>C 0.655720285 0.882343139 0.510585276<br>
</div>
<div>C 0.589586421 0.883272199 0.489712695<br>
</div>
<div>P 0.956945276 0.749651294 0.531828394<br>
</div>
<div>P 0.791991567 0.752132650 0.465926241<br>
</div>
<div>C 0.907222485 0.875386768 0.509910655<br>
</div>
<div>C 0.841486983 0.876756958 0.488249976<br>
</div>
<div><br>
</div>
<div>K_POINTS {gamma}<br>
</div>
<div><br>
</div>
<div>Thanks very much.</div>
<div><br>
</div>
<div>LIANG Xiongyi</div>
<span></span></div>
</span></font></div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>发件人:</b> users <users-bounces@lists.quantum-espresso.org> 代表 Riccardo Bertossa <rbertoss@sissa.it><br>
<b>发送时间:</b> 2019年1月18日 2:24<br>
<b>收件人:</b> users@lists.quantum-espresso.org<br>
<b>主题:</b> Re: [QE-users] Question on CPMD</font>
<div> </div>
</div>
<div style="background-color:#FFFFFF">
<p>dear LIANG,</p>
<p><br>
</p>
<p>when you run in the NVE you should have something like this:<br>
</p>
<p><img alt="" data-outlook-trace="F:1|T:1" src="cid:part1.2BBB1DF7.418C4223@sissa.it"></p>
<p><img alt="" data-outlook-trace="F:1|T:1" src="cid:part2.309ED1CB.07CFEBCF@sissa.it"></p>
<p>if I am not wrong:<br>
</p>
<p>ekinc is the kinetic energy of the electrons<br>
</p>
<p>etot is the total potential energy (calculated with DFT)<br>
</p>
<p>econs is the energy that to make a good simulation you want to make as constant as possible, but it will oscillate because electrons have a mass and a kinetic energy, so it will never be constant.<br>
</p>
<p>econt is the constant of motion of the CP lagrangian, and this must always remain approximately constant, within the integration error of the verlet algorithm. If it is not constant your simulation is not good and you have to change some parameters.<br>
</p>
<p><br>
</p>
<p><br>
</p>
<p>best regards,</p>
<p>Riccardo Bertossa</p>
<p>SISSA<br>
</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 17/01/19 15:54, LEUNG Clarence wrote:<br>
</div>
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Dear QE users,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
>From CPMD, we can get <span> EKINC </span>ETOT ENTHAL ECONS and<span> ECONT of the system. Which one is the total energy of the system?</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>ETOT? or Ekinc + Etot ? or Etot - Ekinc ?</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Thanks.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>LIANG Xiongyi</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>City University of Hong Kong</span></div>
<br>
<fieldset class="x_mimeAttachmentHeader"></fieldset>
<pre class="x_moz-quote-pre">_______________________________________________
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