Output files

Depending on the settings chosen in the input file, UppASD prints out a varying number of output files. These all share the suffix .simid.out where simid is the simulation handle defined in the input file.

Simulation and Hamiltonian output

aniso1.simid.out is written if the anisotropy is defined. Prints the anisotropy parameters for each atom in the format

\[aniso1.simid.out: e_x, e_y, e_z, k_1, k_2\]

where the three first entries are the direction of the anisotropy axis.

biqdmdata.simid.out is written if the effective quadratic DM interaction is defined. Prints out the effective quadratic DM coupling for each atom.

bqdata.simid.out is written if the bq interaction is defined. Prints out the bq coupling for each atom.

coord.simid.out is written if do_prnstruct is switched on. Prints out the coordinates of each moment in the system.

dmdata.simid.out is written if the DM interaction is defined. Prints out the DM coupling for each atom.

dmstruct.simid.out is written if the DM interaction is defined and do_prnstruct is switched on. Prints out the coupling list for the DM vector of the system. Similar to the data presented in struct.simid.out.

inp.simid.out extensive output of the values assigned to global variables after reading inpsd.dat and accompanying files.

pddata.simid.out is written if anisotropic exchange interaction pd interaction is defined. Prints out the effective pd couplings for each atom.

struct1.simid.out is written if do_prnstruct is switched on. Prints out the neighbour coupling list for the exchange couplings of the system. Handy for checking if the system is set up correctly. Warning this file might be very large for a realistic system, be mindful of that.

struct.simid.out is written if do_prnstruct is switched on. Prints out the Cartesian coordinates of the exchange couplings. The entries are grouped into coordination shells. Handy for checking if the system is set up correctly. Warning this file might be very large for a realistic system, be mindful of that.

Measured observables

averages.simid.out is written if measurement phase is run in SD mode. Prints out the average magnetization as a function of simulation time, in the format

\[averages.simid.out: step, m_x, m_y, m_z, m, \sigma(m)\]

where \(step\) is the simulation time expressed in terms of the number of time steps, \(m_x\), \(m_y\) and \(m_z\) are the components of the intensive average magnetization i.e., \(m_x=\frac{1}{N}\sum_i m_{x,i}\)), \(m=\sqrt{m_x^2+m_y^2+m_z^2}\), and so on. \(\sigma(m)\) is the standard deviation of \(m\) when the number of ensembles is larger than one.

cumulants.simid.out} prints out the running time averages of the intensive magnetization and its higher order moments, in the format

\[cumulants.simid.out: step, \langle M \rangle, \langle M \rangle^2, \langle M \rangle^4, U_4, \chi, C_v\]

where, brackets denote time averaged quantities and \(U_4=1-\frac{1 \langle M \rangle^4}{3 \langle M \rangle^2}\) is the fourth order Binder cumulant, useful for estimating transition temperatures [Binder2009], \(\chi\) is the magnetic susceptibility, and \(C_V\) is the heat capacity.

moments.simid.out is written if the do_tottraj flag is switched on. Prints the configuration of all magnetic moments at regular interval in time in the format

\[moments.simid.out: step, atom, m_{x,i}, m_{y,i}, m_{z,i}, m_{i}\]

note that this file is very large. It is useful for creating animations of the evolution in time of the magnetic configuration of the system. Printed for ensemble nr 1.

polarization.simid.out prints out the average ferroelectric polarization as a function of simulation time, in the format

\[polarization.simid.out: step, p_x, p_y, p_z, p, \sigma(p)\]

where \(step\) is the simulation time expressed in terms of the number of time steps, \(p_x\), \(p_y\) and \(p_z\) are the components of the intensive average polarization (i.e, \(p_x=\frac{1}{N}\sum_i p_{x,i}\),ldots, ) and \(p=\sqrt{p_x^2+p_y^2+p_z^2}\). \(\sigma(p)\) is the standard deviation of \(p\) when the number of ensembles is larger than one.

projavs.simid.out is written of the do_proj_avrg flag is switched on. Prints out the same thermodynamic averages printed in averages.simid.out, but projected to each atom type sublattice. The format is also identical to averages.simid.out, except for the addition of a column indicating the sublattice.

restart.simid.out the magnetic configuration of the system at a specific point in time. Can be used as input when the initmag flag is set to 4.

trajectory.simid.out the trajectory as a function of time step for an individual magnetic moment on format

\[trajectory.simid.out: step, atom nr, m_{x,i},m_{y,i},m_{z,i},m_m,m_i\]

if the number ntraj is also defined to be greater than 1, the code prints out ntraj files named trajectory.simid.ntraj.ensemblnr.out.

sq.simid.out} is written if the do_sc flag is C. Prints out the static correlation function in reciprocal space \(S(q)\) in the format

\[sq.simid.out: nq,q_x,q_y,q_z,S^x(\mathbf{q}),S^y(\mathbf{q}),S^z(\mathbf{q}),S(\mathbf{q})\]

sqt0.simid.out is written if the do_sc flag is C and the do_qt_traj flag is Y. Prints out the trajectory in time of the equal time correlation function \(S(q)\) in the format

\[sqt0.simid.out:step,nq,q_x,q_y,q_z,S^x(\mathbf{q}),S^y(\mathbf{q}),S^z(\mathbf{q}),S(\mathbf{q})\]

sra.simid.out is written if the do_sc flag is C. Prints out the static correlation function in real space \(S(r)\) in the format

\[sra.simid.out: |r|,S^x(r),S^y(r),S^z(r),S(r)\]

sqt.simid.out is written of the do_sc flag is switched on. Prints out the time-resolved structure factor \(S(q,t)\) in the format

\[sqt.simid.out: nstep, nq, \mathrm{Re}[S^x(\mathbf{q},t)], \mathrm{Im}[S^x(\mathbf{q},t)], \mathrm{Re}[S^y(\mathbf{q},t)], \mathrm{Im}[S^y(\mathbf{q},t)], \mathrm{Re}[S^z(\mathbf{q},t)], \mathrm{Im}[S^z(\mathbf{q},t)]\]

projsqt.simid.out is written of the do_sc_proj flag is switched on. Prints out the same information printed in sqt.simid.out, but projected to each atom type present in the system.

sqw.simid.out is written of the do_sc flag is switched on. Prints out the frequency-resolved dynamic structure factor \(S(q,\omega)\) in the format

\[sqw.simid.out: nq, q_x, q_y, q_z, nstep, S^x(\mathbf{q},\omega), S^y(\mathbf{q},\omega), S^z(\mathbf{q},\omega), S(\mathbf{q},\omega)\]

projsqw.simid.out is written of the do_sc_proj flag is switched on. Prints out the same information printed in sqw.simid.out, but projected to each atom type present in the system.

swdos.simid.out is written of the do_sc flag is switched on. Prints out the \(S(q,\omega)\) ‘density of states’ as a function of energy.

totenergy.simid.out is written if the plotenergy flag is switched on. Prints out the total energy of the system as a function of time step.