Thermostat overwrites selective dynamics
Hello everyone,
I want to fix a specific atoms while allowing other atoms to move. However, when I use a thermostat, the restriction on the fixed atoms is lifted. On the other hand, if I do not use a thermostat, atoms behave rather unphysically, i.e., metal slabs as well as molecules tend to dissociate, even without any external perturbations.
Is there any easy remedy for one of these problems that I might be missing?
Many thanks for the help!
P.S.: I have attached a test file (for some reason I cannot attach a file anymore)
CalculationMode =td
UnitsOutput = eV_Angstrom
%Coordinates
"O" | 1.482769e-01*angstrom | -3.685994e-01*angstrom | 7.162566e-01*angstrom | yes
"O" | 1.482769e-01*angstrom | -3.685994e-01*angstrom | -7.160650e-01*angstrom | yes
"H" | -7.641828e-01*angstrom | -6.817663e-02*angstrom | 9.003930e-01*angstrom | no
"H" | 7.641828e-01*angstrom | 3.685994e-01*angstrom | -9.003930e-01*angstrom | no
%
Dimensions = 3
ExperimentalFeatures = yes
XCFunctional = lda_x_rel + lda_c_pw
PseudopotentialSet = hgh_lda
UnitsOutput = ev_angstrom
ExtraStates = 6
ExtraStatesToConverge = 4
MoveIons = Yes
Thermostat = nose_hoover
%TDFunctions
"temperature" | tdf_cw | 300
%
BoxShape = sphere
Radius = 4*angstrom
Spacing = 0.1*angstrom
Tf = 20 * femtosecond
dt = 0.005 * femtosecond
TDPropagator = crank_nicolson
TDMaxSteps = Tf/dt
TDTimeStep = dt
freq = 0.0
%TDExternalFields
electric_field | 0 | 0 | 1 | freq | "envelope_function"
%
amp = 1
tau0 = 200*femtosecond
t0 = 105*femtosecond
tau1 = 5*femtosecond
%TDFunctions
"envelope_function" | tdf_trapezoidal | amp | tau0 | t0 | tau1
%
%TDOutput
geometry
%