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
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Temperature Setting Problem
Last edited by Neutrino on Sat May 21, 2011 8:21 am, edited 1 time in total.
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Temperature Setting Problem
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.
Last edited by admin on Mon May 23, 2011 6:56 pm, edited 1 time in total.