<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">Hi all,</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">I am running a 'vc-md' calculation with PW.X in QE v4.1.1. The system is bcc-Fe supercell of 16 atoms. The target temperature were set to 600 K in the input file while the temperature goes up all the way to more than 1000 K. I tried with a much larger supercell (128 atoms), this problem still happens.</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">Does anyone know how to fix this?</div><div
style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">Many thanks!</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">Lily</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">I attached my input file here:</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">&control</font></div><div><span
class="Apple-style-span" style="font-family: 'times new roman', 'new york', times, serif; "> calculation='vc-md',</span><br></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> restart_mode=from_scratch',</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> prefix='Fe',</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> pseudo_dir = '/pseudo/',</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> outdir='/tmp/'</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">etot_conv_thr = 1d-5,</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> forc_conv_thr = 1d-4,</font></div><div><span class="Apple-style-span"
style="font-family: 'times new roman', 'new york', times, serif; "> tprnfor=.true.,</span><br></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> tstress=.true.,</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> dt=10.0,</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> nstep=100000</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> /</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> &system</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> nosym=.t., ibrav = 0, celldm(1) =9.3,nat= 16, nbnd=300,ntyp= 1, ecutwfc=40,ecutrho=400,occupations='smearing', smearing='mp',
degauss=0.02</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> /</font></div><div><span class="Apple-style-span" style="font-family: 'times new roman', 'new york', times, serif; "> &electrons</span><br></div><div><span class="Apple-style-span" style="font-family: 'times new roman', 'new york', times, serif; ">mixing_mode='TF'</span><br></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">mixing_beta= 0.7</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> /</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> &ions</font></div><div><span class="Apple-style-span" style="font-family: 'times new roman', 'new york', times, serif; "> ion_dynamics='beeman'</span><br></div><div><font class="Apple-style-span" face="'times new roman', 'new
york', times, serif"> ion_temperature='rescaling' ! method of temperature control</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> tempw=600, ! target temperature</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> tolp=30 ! tolerance for the temperature</font></div><div><span class="Apple-style-span" style="font-family: 'times new roman', 'new york', times, serif; ">/</span><br></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> &cell</font></div><div><span class="Apple-style-span" style="font-family: 'times new roman', 'new york', times, serif; "> cell_dynamics='pr'</span><br></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times,
serif"> press=2000,</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"> /</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">ATOMIC_SPECIES</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 55.847 Fe.pbe-sp-van.UPF</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">CELL_PARAMETERS {cubic}</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">1.00 0.00 0.00</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">0.00 1.00 0.00</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">0.00 0.00 1.00</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times,
serif">ATOMIC_POSITIONS {crystal}</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0 0 0</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0.25 0.25 0.25</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0.5 0 0</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0.75 0.25 0.25</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0 0.5 0</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe
0.25 0.75 0.25</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0.5 0.5 0</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0.75 0.75 0.25</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0 0 0.5</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0.25 0.25 0.75</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0.5 0 0.5</font></div><div><font class="Apple-style-span" face="'times new roman', 'new
york', times, serif">Fe 0.75 0.25 0.75</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0 0.5 0.5</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0.25 0.75 0.75</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0.5 0.5 0.5</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Fe 0.75 0.75 0.75</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">K_POINTS { automatic }</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">4 4 4
0 0 0</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"><br></font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif">Here is the temperature values during the MD</font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif"><div> Ekin = 0.08550401 Ry T = 0.0 K Etot = -3974.76493424</div><div> Ekin = 0.08545553 Ry T = 529.1 K Etot = -3974.76491196</div><div> Ekin = 0.08523972 Ry T = 528.4 K Etot = -3974.76491592</div><div> Ekin = 0.08488325 Ry T = 527.5 K Etot = -3974.76492105</div><div> Ekin = 0.08438872 Ry T = 526.2 K Etot =
-3974.76492687</div><div> Ekin = 0.08375063 Ry T = 524.7 K Etot = -3974.76494262</div><div> Ekin = 0.08298072 Ry T = 522.9 K Etot = -3974.76496009</div><div> Ekin = 0.08208596 Ry T = 520.8 K Etot = -3974.76497988</div><div> Ekin = 0.08108295 Ry T = 518.4 K Etot = -3974.76499060</div><div> Ekin = 0.07996422 Ry T = 515.9 K Etot = -3974.76500658</div><div> Ekin = 0.07874892 Ry T = 513.0 K Etot = -3974.76501879</div><div> Ekin = 0.07744342 Ry T = 510.0 K Etot = -3974.76502953</div><div> Ekin = 0.07604792 Ry T =
506.7 K Etot = -3974.76504879</div><div> Ekin = 0.07458876 Ry T = 503.3 K Etot = -3974.76506076</div><div> Ekin = 0.07307428 Ry T = 499.6 K Etot = -3974.76507026</div><div> Ekin = 0.07151519 Ry T = 495.8 K Etot = -3974.76507785</div><div> Ekin = 0.06992683 Ry T = 491.9 K Etot = -3974.76508190</div><div> Ekin = 0.06831764 Ry T = 487.9 K Etot = -3974.76508757</div><div> Ekin = 0.06669444 Ry T = 483.7 K Etot = -3974.76510303</div><div> Ekin = 0.06507583 Ry T = 479.5 K Etot = -3974.76512546</div><div> Ekin =
0.06348366 Ry T = 475.1 K Etot = -3974.76514805</div><div> Ekin = 0.06193603 Ry T = 470.8 K Etot = -3974.76516928</div><div> Ekin = 0.06044488 Ry T = 466.4 K Etot = -3974.76519330</div><div> Ekin = 0.05903489 Ry T = 462.0 K Etot = -3974.76521261</div><div> Ekin = 0.05771662 Ry T = 457.6 K Etot = -3974.76523302</div><div> Ekin = 0.05651069 Ry T = 453.3 K Etot = -3974.76525200</div><div> Ekin = 0.05543666 Ry T = 449.1 K Etot = -3974.76526613</div><div> Ekin = 0.05451365 Ry T = 445.0 K Etot = -3974.76527508</div><div>
Ekin = 0.05374637 Ry T = 441.0 K Etot = -3974.76528988</div><div> Ekin = 0.05315721 Ry T = 437.1 K Etot = -3974.76530747</div><div> Ekin = 0.05277633 Ry T = 433.4 K Etot = -3974.76531355</div><div> Ekin = 0.05261350 Ry T = 429.9 K Etot = -3974.76531535</div><div> Ekin = 0.05268058 Ry T = 426.7 K Etot = -3974.76531828</div><div> Ekin = 0.05299435 Ry T = 423.7 K Etot = -3974.76532130</div><div> Ekin = 0.05356950 Ry T = 421.0 K Etot = -3974.76532740</div><div> Ekin = 0.05441763 Ry T = 418.6 K Etot =
-3974.76534001</div><div> Ekin = 0.05556545 Ry T = 416.5 K Etot = -3974.76534845</div><div> Ekin = 0.05702061 Ry T = 414.8 K Etot = -3974.76535951</div><div> Ekin = 0.05880261 Ry T = 413.5 K Etot = -3974.76536810</div><div> Ekin = 0.06092253 Ry T = 412.6 K Etot = -3974.76537615</div><div> Ekin = 0.06339679 Ry T = 412.1 K Etot = -3974.76538052</div><div> Ekin = 0.06622640 Ry T = 412.0 K Etot = -3974.76539202</div><div> Ekin = 0.06943072 Ry T = 412.4 K Etot = -3974.76540230</div><div> Ekin = 0.07301810 Ry T =
413.4 K Etot = -3974.76541371</div><div> Ekin = 0.07700134 Ry T = 414.8 K Etot = -3974.76542210</div><div> Ekin = 0.08139225 Ry T = 416.8 K Etot = -3974.76542358</div><div> Ekin = 0.08618992 Ry T = 419.3 K Etot = -3974.76542521</div><div> Ekin = 0.09139929 Ry T = 422.4 K Etot = -3974.76542710</div><div> Ekin = 0.09702375 Ry T = 426.2 K Etot = -3974.76542895</div><div> Ekin = 0.10306465 Ry T = 430.5 K Etot = -3974.76543106</div><div> Ekin = 0.10952168 Ry T = 435.4 K Etot = -3974.76543338</div><div> Ekin =
0.11639279 Ry T = 441.0 K Etot = -3974.76543565</div><div> Ekin = 0.12367355 Ry T = 447.3 K Etot = -3974.76543806</div><div> Ekin = 0.13135747 Ry T = 454.2 K Etot = -3974.76544066</div><div> Ekin = 0.13943498 Ry T = 461.8 K Etot = -3974.76544481</div><div> Ekin = 0.14789548 Ry T = 470.0 K Etot = -3974.76545002</div><div> Ekin = 0.15672727 Ry T = 478.9 K Etot = -3974.76545493</div><div> Ekin = 0.16591506 Ry T = 488.6 K Etot = -3974.76545971</div><div> Ekin = 0.17544087 Ry T = 498.9 K Etot = -3974.76546486</div><div>
Ekin = 0.18528602 Ry T = 509.9 K Etot = -3974.76546866</div><div> Ekin = 0.19542620 Ry T = 521.5 K Etot = -3974.76547325</div><div> Ekin = 0.20583571 Ry T = 533.9 K Etot = -3974.76547954</div><div> Ekin = 0.21647613 Ry T = 546.9 K Etot = -3974.76549741</div><div> Ekin = 0.22730110 Ry T = 560.5 K Etot = -3974.76554452</div><div> Ekin = 0.23831627 Ry T = 574.8 K Etot = -3974.76558181</div><div> Ekin = 0.24947252 Ry T = 589.8 K Etot = -3974.76562279</div><div> Ekin = 0.26074557 Ry T = 605.3 K Etot =
-3974.76565485</div><div> Ekin = 0.27207612 Ry T = 621.4 K Etot = -3974.76569597</div><div> Ekin = 0.28344542 Ry T = 638.1 K Etot = -3974.76572250</div><div> Ekin = 0.29479651 Ry T = 655.3 K Etot = -3974.76574618</div><div> Ekin = 0.30606129 Ry T = 673.0 K Etot = -3974.76579053</div><div> Ekin = 0.31721730 Ry T = 691.2 K Etot = -3974.76582817</div><div> Ekin = 0.32824936 Ry T = 709.8 K Etot = -3974.76582822</div><div> Ekin = 0.33906198 Ry T = 728.8 K Etot = -3974.76583611</div><div> Ekin = 0.34961260 Ry T =
748.2 K Etot = -3974.76584414</div><div> Ekin = 0.35984903 Ry T = 768.0 K Etot = -3974.76585498</div><div> Ekin = 0.36972011 Ry T = 788.0 K Etot = -3974.76587088</div><div> Ekin = 0.37917783 Ry T = 808.2 K Etot = -3974.76589051</div><div> Ekin = 0.38818195 Ry T = 828.7 K Etot = -3974.76590575</div><div> Ekin = 0.39668256 Ry T = 849.3 K Etot = -3974.76591947</div><div> Ekin = 0.40463122 Ry T = 870.0 K Etot = -3974.76593441</div><div> Ekin = 0.41198588 Ry T = 890.7 K Etot = -3974.76594819</div><div> Ekin =
0.41870194 Ry T = 911.5 K Etot = -3974.76596318</div><div> Ekin = 0.42474052 Ry T = 932.2 K Etot = -3974.76597798</div><div> Ekin = 0.43006276 Ry T = 952.8 K Etot = -3974.76599394</div><div> Ekin = 0.43463419 Ry T = 973.2 K Etot = -3974.76601082</div><div> Ekin = 0.43842410 Ry T = 993.5 K Etot = -3974.76602797</div><div> Ekin = 0.44140452 Ry T = 1013.5 K Etot = -3974.76604568</div><div> Ekin = 0.44355191 Ry T = 1033.2 K Etot = -3974.76606390</div><div> Ekin = 0.44484735 Ry T = 1052.5 K Etot = -3974.76608252</div><div> Ekin =
0.44527696 Ry T = 1071.5 K Etot = -3974.76610132</div><div> Ekin = 0.44483203 Ry T = 1089.9 K Etot = -3974.76612027</div><div> Ekin = 0.44350967 Ry T = 1108.0 K Etot = -3974.76613930</div><div> Ekin = 0.44131301 Ry T = 1125.4 K Etot = -3974.76615836</div><div> Ekin = 0.43825157 Ry T = 1142.3 K Etot = -3974.76617740</div><div> Ekin = 0.43434138 Ry T = 1158.6 K Etot = -3974.76619636</div><div> Ekin = 0.42960510 Ry T = 1174.2 K Etot = -3974.76621514</div><div> Ekin = 0.42407189 Ry T = 1189.2 K Etot = -3974.76623361</div><div> Ekin =
0.41777725 Ry T = 1203.5 K Etot = -3974.76625163</div><div> Ekin = 0.41076253 Ry T = 1217.0 K Etot = -3974.76626910</div><div> Ekin = 0.19721000 Ry T = 1221.1 K Etot = -3974.97458774</div><div> Ekin = 0.19183941 Ry T = 1204.4 K Etot = -3974.97459002</div><div> Ekin = 0.18636543 Ry T = 1187.6 K Etot = -3974.97459773</div><div> Ekin = 0.18083022 Ry T = 1170.6 K Etot = -3974.97460510</div><div> Ekin = 0.17526808 Ry T = 1153.5 K Etot = -3974.97461296</div><div> Ekin = 0.16971356 Ry T = 1136.4 K Etot = -3974.97462467</div><div> Ekin = 0.16420699 Ry
T = 1119.3 K Etot = -3974.97463108</div><div> Ekin = 0.15877522 Ry T = 1102.3 K Etot = -3974.97464047</div><div> Ekin = 0.15345494 Ry T = 1085.4 K Etot = -3974.97464581</div><div> Ekin = 0.14826952 Ry T = 1068.6 K Etot = -3974.97465340</div><div> Ekin = 0.14324982 Ry T = 1052.1 K Etot = -3974.97466117</div><div> Ekin = 0.13842282 Ry T = 1035.9 K Etot = -3974.97466503</div><div> </div></font></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div></div></div></body></html>