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Temperature Setting Problem

Posted: Sat May 21, 2011 8:21 am
by Neutrino
I'm trying to perform Finite Temperature MD on ThO2. I relaxed the structure at zero kelvin and then tried to do MD at 300K using Nose thermostat and setting SMASS=20. However VASP4.6 and 5.2 insists on keeping the temperature Zero at each time step. Any hints why this happens?
Here is my INCAR:
Thoria
ENCUT=400
ISMEAR=0
SIGMA=0.05
IBRION=0
NSW=20000
EDIFF=1E-07
POTIM=1.0
PREC=Accurate
IALGO=48
NELMIN=4
ISYM=0
TEBEG=300.0
TEEND=300.0
SMASS=20
LWAVE=.FALSE.
LCHARG=.FALSE.
NWRITE=1
LREAL=.FALSE.
LPLANE=.TRUE.
LSCALU=.FALSE.
NSIM=4


Here is the first Ionic Step Output from OSZICAR:

N E dE d eps ncg rms rms(c)
RMM: 1 0.885450361828E+04 0.88545E+04 -0.25985E+05 480 0.113E+03
RMM: 2 0.313298523475E+04 -0.57215E+04 -0.62292E+04 480 0.316E+02
RMM: 3 0.120644530385E+04 -0.19265E+04 -0.20429E+04 480 0.185E+02
RMM: 4 0.261496147077E+02 -0.11803E+04 -0.10496E+04 480 0.175E+02
RMM: 5 -0.474857358486E+03 -0.50101E+03 -0.47258E+03 480 0.109E+02
RMM: 6 -0.858690867151E+03 -0.38383E+03 -0.29728E+03 480 0.967E+01
RMM: 7 -0.989982562655E+03 -0.13129E+03 -0.10199E+03 480 0.513E+01
RMM: 8 -0.103672353433E+04 -0.46741E+02 -0.41718E+02 480 0.396E+01
RMM: 9 -0.107840507850E+04 -0.41682E+02 -0.41185E+02 1335 0.234E+01
RMM: 10 -0.108225830779E+04 -0.38532E+01 -0.57771E+01 1714 0.512E+00
RMM: 11 -0.108294372971E+04 -0.68542E+00 -0.67021E+00 1666 0.212E+00
RMM: 12 -0.108327265850E+04 -0.32893E+00 -0.32062E+00 1715 0.132E+00 0.764E+01
RMM: 13 -0.919456965526E+03 0.16382E+03 -0.10922E+03 973 0.339E+01 0.273E+01
RMM: 14 -0.917940320821E+03 0.15166E+01 -0.70646E+01 1190 0.122E+01 0.170E+01
RMM: 15 -0.917328439857E+03 0.61188E+00 -0.32439E+01 1062 0.721E+00 0.622E+00
RMM: 16 -0.916493027831E+03 0.83541E+00 -0.11764E+01 1190 0.349E+00 0.204E+00
RMM: 17 -0.916686545582E+03 -0.19352E+00 -0.23369E+00 1333 0.141E+00 0.318E+00
RMM: 18 -0.916530254950E+03 0.15629E+00 -0.81798E-01 1209 0.940E-01 0.171E+00
RMM: 19 -0.916559206616E+03 -0.28952E-01 -0.24022E-01 1309 0.368E-01 0.202E+00
RMM: 20 -0.916531466271E+03 0.27740E-01 -0.51153E-01 1030 0.753E-01 0.958E-01
RMM: 21 -0.916534439369E+03 -0.29731E-02 -0.47960E-02 1121 0.310E-01 0.668E-01
RMM: 22 -0.916530740460E+03 0.36989E-02 -0.11195E-02 1181 0.101E-01 0.566E-01
RMM: 23 -0.916530063225E+03 0.67723E-03 -0.72529E-03 1239 0.816E-02 0.483E-01
RMM: 24 -0.916530048198E+03 0.15028E-04 -0.34665E-03 1311 0.533E-02 0.345E-01
RMM: 25 -0.916530079105E+03 -0.30907E-04 -0.17372E-03 1285 0.360E-02 0.251E-01
RMM: 26 -0.916530160209E+03 -0.81104E-04 -0.82523E-04 1234 0.210E-02 0.190E-01
RMM: 27 -0.916530181088E+03 -0.20879E-04 -0.56807E-04 1208 0.234E-02 0.873E-02
RMM: 28 -0.916530216975E+03 -0.35887E-04 -0.30676E-04 1335 0.139E-02 0.483E-02
RMM: 29 -0.916530245737E+03 -0.28762E-04 -0.16323E-04 1206 0.968E-03 0.147E-02
RMM: 30 -0.916530257574E+03 -0.11837E-04 -0.96034E-05 1208 0.612E-03 0.407E-03
RMM: 31 -0.916530263125E+03 -0.55504E-05 -0.55266E-05 1201 0.370E-03 0.242E-03
RMM: 32 -0.916530267506E+03 -0.43810E-05 -0.33695E-05 815 0.244E-03 0.385E-04
RMM: 33 -0.916530269593E+03 -0.20879E-05 -0.19564E-05 776 0.185E-03 0.288E-04
RMM: 34 -0.916530270645E+03 -0.10513E-05 -0.12454E-05 807 0.143E-03 0.433E-04
RMM: 35 -0.916530271454E+03 -0.80884E-06 -0.73372E-06 734 0.111E-03 0.129E-04
RMM: 36 -0.916530271631E+03 -0.17787E-06 -0.45369E-06 752 0.914E-04 0.768E-04
RMM: 37 -0.916530271978E+03 -0.34671E-06 -0.28072E-06 632 0.758E-04 0.717E-04
RMM: 38 -0.916530272172E+03 -0.19337E-06 -0.18729E-06 567 0.620E-04 0.791E-04
RMM: 39 -0.916530272301E+03 -0.12942E-06 -0.91098E-07 579 0.521E-04 0.635E-04
RMM: 40 -0.916530272364E+03 -0.63374E-07 -0.68868E-07 549 0.491E-04
1 T= 0. E= -.91653025E+03 F= -.91653027E+03 E0= -.91653027E+03 EK= 0.17012E-05 SP= 0.00E+00 SK= 0.25E-04

Temperature Setting Problem

Posted: Mon May 23, 2011 6:56 pm
by admin
I suppose that the error is in POSCAR: this behaviour is typical if selective dynamics is set, but the atoms are not allowed to relax (F F F). Please also check whether your POSCAR contains the velocities written as a block explicitely after the atoms positions. If they are read and set to 0, the kinetic energy of the atoms (transforming to a certain T) is very small, T is also much below TEBEG at the first ionic steps (however, it increases from step to step if the atoms are allowed to move.