<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear all,<BR> <BR>I planned to do a NPT simulation with FPMD code. I adopted Nose thermostat for both ions and fictious electrons. However, in the output files, it says electronic and ionic temperature are not controlled. Do not know why. <BR><BR> <BR>The input file:</DIV>
<DIV>&control <BR> calculation =
'fpmd', <BR> restart_mode =
'from_scratch', <BR> ndr =
50, <BR> ndw =
-1, <BR> nstep =
100000, <BR> iprint =
10, <BR> isave =
100, <BR> tstress =
.TRUE., <BR> tprnfor =
.TRUE., <BR> dt =
5.0d0, <BR> etot_conv_thr =
1.d-8, <BR> prefix =
'h2-h2o', <BR> pseudo_dir =
'/pseudo/', <BR> outdir="/tmp2/'
<BR>/
<BR> &system <BR> ibrav =
14, <BR> celldm(1)
=15.32039374349225306466, <BR> celldm(2) =
1.0, <BR> celldm(3) =
.72241957765936451549, <BR> celldm(4) =
0.0, <BR> celldm(5) =
0.0, <BR> celldm(6) =
0.0, <BR> nat =
80, <BR> ntyp =
2, <BR> ecutwfc =
80.0, <BR> ecfixed =
78.0,
<BR> /
<BR> &electrons <BR> emass =
100.d0, <BR> emass_cutoff =
2.5d0, <BR> orthogonalization =
'ortho', <BR> ortho_eps =
5.d-8, <BR> ortho_max =
100, <BR> electron_dynamics =
'sd', <BR> electron_velocities =
'zero', <BR> electron_temperature =
'nose',
<BR> /
<BR> &ions <BR> ion_dynamics =
'sd', <BR> ion_radius(1) =
0.8d0, <BR> ion_radius(2) =
0.5d0, <BR> ion_velocities =
'zero', <BR> ion_temperature =
'nose' <BR>
tempw=300,
<BR> /
<BR> &cell <BR> cell_dynamics =
'damp-pr', <BR> cell_velocities =
'zero', <BR> press =
200.0d0, <BR> wmass =
70000.0d0
<BR> /
<BR>ATOMIC_SPECIES <BR> O 15.9994
O.pbe-mt.upf <BR> H 1.00794
H.pbe-vbc.UPF <BR>ATOMIC_POSITIONS
(crystal) <BR>O 0.12402 0.12402
0 <BR>O 0.12402 0.62402
0 <BR>O 0.62402 0.12402
0 <BR>O 0.62402 0.62402
0 <BR>O 0.37598 0.37598
0.5 <BR>O 0.37598 0.87598
0.5 <BR>O 0.87598 0.37598
0.5 <BR>O 0.87598 0.87598
0.5 <BR>O 0.12598 0.37402
0.25 <BR>O 0.12598 0.87402
0.25 <BR>O 0.62598 0.37402
0.25 <BR>O 0.62598 0.87402
0.25 <BR>O 0.37402 0.12598
0.75 <BR>O 0.37402 0.62598
0.75 <BR>O 0.87402 0.12598
0.75 <BR>O 0.87402 0.62598
0.75 <BR>H 0.12256 0.02125
0.10225 <BR>H 0.12256 0.52125
0.10225 <BR>H 0.62256 0.02125
0.10225 <BR>H 0.62256 0.52125
0.10225 <BR>H 0.09972 0.13926
0.45107 <BR>H 0.09972 0.63926
0.45107 <BR>H 0.59972 0.13926
0.45107 <BR>H 0.59972 0.63926
0.45107 <BR>H 0.37744 0.47875
0.60225 <BR>H 0.37744 0.97875
0.60225 <BR>H 0.87744 0.47875
0.60225 <BR>H 0.87744 0.97875
0.60225 <BR>H 0.40028 0.36074
0.95107 <BR>H 0.40028 0.86074
0.95107 <BR>H 0.90028 0.36074
0.95107 <BR>H 0.90028 0.86074
0.95107 <BR>H 0.22875 0.37256
0.35225 <BR>H 0.22875 0.87256
0.35225 <BR>H 0.72875 0.37256
0.35225 <BR>H 0.72875 0.87256
0.35225 <BR>H 0.11074 0.34972
0.70107 <BR>H 0.11074 0.84972
0.70107 <BR>H 0.61074 0.34972
0.70107 <BR>H 0.61074 0.84972 0.70107<BR>H 0.27125 0.12744 0.85225<BR>H 0.27125 0.62744 0.85225<BR>H 0.77125 0.12744 0.85225<BR>H 0.77125 0.62744 0.85225<BR>H 0.38926 0.15028
0.20107<BR>H 0.38926 0.65028 0.20107<BR>H 0.88926 0.15028 0.20107<BR>H 0.88926 0.65028 0.20107<BR>H 0.12744 0.27125 0.14775<BR>H 0.12744 0.77125 0.14775<BR>H 0.62744 0.27125 0.14775<BR>H 0.62744 0.77125 0.14775<BR>H 0.15028 0.38926 0.79893<BR>H 0.15028 0.88926 0.79893<BR>H 0.65028 0.38926 0.79893<BR>H 0.65028 0.88926 0.79893<BR>H 0.37256 0.22875 0.64775<BR>H 0.37256 0.72875 0.64775<BR>H 0.87256 0.22875 0.64775<BR>H 0.87256
0.72875 0.64775<BR>H 0.34972 0.11074 0.29893<BR>H 0.34972 0.61074 0.29893<BR>H 0.84972 0.11074 0.29893<BR>H 0.84972 0.61074 0.29893<BR>H 0.02125 0.12256 0.89775<BR>H 0.02125 0.62256 0.89775<BR>H 0.52125 0.12256 0.89775<BR>H 0.52125 0.62256 0.89775<BR>H 0.13926 0.09972 0.54893<BR>H 0.13926 0.59972 0.54893<BR>H 0.63926 0.09972 0.54893<BR>H 0.63926 0.59972 0.54893<BR>H 0.47875 0.37744 0.39775<BR>H 0.47875 0.87744 0.39775<BR>H
0.97875 0.37744 0.39775<BR>H 0.97875 0.87744 0.39775<BR>H 0.36074 0.40028 0.04893<BR>H 0.36074 0.90028 0.04893<BR>H 0.86074 0.40028 0.04893<BR>H 0.86074 0.90028 0.04893<BR></DIV>
<DIV>And the averaged physical quantities from output file:</DIV>
<DIV> accomulated this run<BR> ekinc : 0.00655 0.00655 (AU)<BR> ekin : 216.67593 216.67593 (AU)<BR> epot : -497.28571 -497.28571 (AU)<BR> total energy : -293.97401 -293.97401 (AU)<BR> temperature : 0.02392 0.02392 (K )<BR> enthalpy
: -274.59255 -274.59255 (AU)<BR> econs : -274.58884 -274.58884 (AU)<BR> pressure : 0.10872 0.10872 (Gpa)<BR> volume : 2851.11076 2851.11076 (AU)<BR></DIV>
<DIV> <BR>Also, the averaged temperaure and pressure are far away from the target value set in the input file. Could someone please give me some clue?</DIV>
<DIV> </DIV>
<DIV>Thanks and Regards</DIV>
<DIV>Lily (PhD candidate)</DIV>
<DIV>Nanyang Technological University</DIV>
<DIV>Singapore<BR></DIV></td></tr></table><br>