13/10/2025 Version 2.1.1 is now frozen:

This version is identical to thermo_pw 2.1.0 but
it is compatible with Quantum ESPRESSO 7.5

23/09/2025 Version 2.1.0 is now frozen:

This version is compatible with Quantum ESPRESSO 7.4.1

Experimental version of the generalized Gruneisen method
(in collaboration with A. Ahmed).

Start_geometry and last_geometry now work also for the
self consistent calculations (in collaboration with X. Gong).

A few bug fix.

23/06/2025 Version 2.0.3 is now frozen.

This version is very similar to thermo_pw 2.0.2 but it is
compatible with Quantum ESPRESSO 7.4.1

20/06/2025 Version 2.0.2 is now frozen.

This version is very similar to thermo_pw 2.0.0 but it is
compatible with Quantum ESPRESSO 7.4.

Removed a problem with many_k=.TRUE. and lsda.

15/4/2025 Version 2.0.1 is now frozen.

This version is very similar to thermo_pw 2.0.0 but it is
compatible with Quantum ESPRESSO 7.3.1.

Several bug fixes.

Added some notes on the symmetrization in QE and TPW.

24/09/2024 Version 2.0.0 is now frozen
New in version 2.0.0
 
Plot of the shear anisotropy for cubic systems. 

Added the possibility to relax with the free energy a
one dimensional internal parameter in the calculation of 
elastic constants (in collaboration with X. Gong)

Faster version of the many_k option (in collaboration with X. Gong).

14/02/2024 Version 1.9.1 is now frozen
New in version 1.9.1
This version is identical to 1.9.0 but it is compatible with QE7.3.

25/01/2024 Version 1.9.0 is now frozen
New in version 1.9.0

Plot of the longitudinal modulus (in collaboration with X. Gong).

Plot of the Pugh ratio (in collaboration with X. Gong and B. Thakur).

Plot of the density as a function of temperature or pressure.

Plot of pressure dependent quantities is now available also
for ltherm_freq.

Added a tool to convert density into unit cell volume and 
unit cell volume into density.

Interpolation of elastic constants is made also when lmurn=.TRUE.
(In collaboration with X. Gong).

Added the calculation of the bulk modulus in anisotropic solids
without elastic constants.

Added the many_k option for GPU calculations with many k points.
(Still experimental, in collaboration with X. Gong)

05/05/2023 Version 1.8.1 is now frozen
New in version 1.8.1
This version is identical to 1.8.0 but it is compatible with QE7.2.

26/04/2023 Version 1.8.0 is now frozen
New in version 1.8.0

Added the possibility to plot the Hugoniot curves T(p) and V(p).
(in collaboration with X. Gong)

A reorganization of the plots of the thermodynamic quantities
as a function of pressure.
(in collaboration with X. Gong)

05/07/2022 Version 1.7.1 is now frozen
New in version 1.7.1

This version is identical to 1.7.0 but it is compatible with QE7.1.

05/07/2022 Version 1.7.0 is now frozen
New in version 1.7.0

This version is compatible with QE 7.0.

Added a plot of entropy, energy and free energy as a function of 
temperature for several pressures.

Added the possibility to compute the electronic free energy
from the total energy as a function of smearing (still experimental).

10/01/2022 Version 1.6.1 is now frozen
New in version 1.6.1

This version is identical to 1.6.0 but it is compatible with QE7.0.

27/12/2021 Version 1.6.0 is now frozen
New in version 1.6.0

This version is compatible with QE6.8.

Added a plot of the enthalpy as a function of pressure. 
Added a plot of the crystal parameters as a function of pressure.
Added a plot of the Murnaghan fit and of the pressure as a function 
of volume at several temperatures.

Added plots of the anharmonic quantities as a function of temperature
for several pressures.

Added plots of the bulk modulus, thermal expansion, isobaric and isochoric
heat capacities and average Gruneisen parameter as a function of pressure
for several temperatures (in collaboration with X. Gong)

Added the possibility to use also the Birch-Murnaghan of third or fourth 
order to fit the energy as a function of volume 
(in collaboration with X. Gong)

ev_sub updated to the changes of the QE routine.

New in version 1.5.1
22/07/2021 Version 1.5.1 is now frozen

This version is identical to 1.5 but it is compatible with QE.6.8.
In particular it can be compiled with the GPU version of the QE.

New in version 1.5
19/07/2021 Version 1.5 is now frozen

This version is identical to 1.4.1 and is compatible with QE.6.7.
Some bugs have been corrected and an experimental plot of the
Brillouin zone with the FreeCAD software has been added.

29/12/2020 Version 1.4.1 is now frozen
New in Version 1.4.1

This version is identical to 1.4.0 but it is compatible with QE.6.7.
Some bugs have been corrected.

17/12/2020 Version 1.4.0 is now frozen
New in Version 1.4.0

Added the automatic computation of the electronic contribution to
the thermodynamic properties and to the elastic constants
(in collaboration with C. Malica).

Added the computation of the complex index of refraction
and, for cubic solids, of the reflectivity and of
the absorption coefficient.

13/08/2020 Version 1.3.1 is now frozen
New in version 1.3.1

This version is compatible with QE.6.6.

12/08/2020 Version 1.3.0 is now frozen.
New in version 1.3.0
This version is compatible with QE.6.5.

Added a routine to plot the pressure dependent
elastic constants at several temperatures 
(in collaboration with C. Malica).

Added a plot of the sound velocities as a function
of temperature (in collaboration with C. Malica).

Added a calculation of the spin component of the
dynamical magnetic charges and magnetoelectric
tensor (in collaboration with A. Urru).

23/01/2020 Version 1.2.1 is now frozen.

This version is compatible with QE 6.5.

Added the documentation on the units of the 
equilibrium properties.

27/12/2019 Version 1.2.0 is now frozen.
New in version 1.2.0

Added documentation on the units used in the code.

Major revision on the multivariate polynomial interpolations. 
Now the routine can deal with an arbitrary number of variables.

Added a polynomial module to deal with multivariate polynomial 
of degree from 1 to 4.

Added the computation of the temperature dependent elastic constants
from the derivatives of the free energy with respect to strain within
the quasi-harmonic approximation (experimental version, in 
collaboration with C. Malica).

Computation of the phonon frequencies in the noncollinear magnetic
case (limited to metals) (in collaboration with A. Urru).

16/04/2019 Version 1.1.1 is now frozen.

Updated to QE 6.4.1

16/04/2019 Version 1.1.0 is now frozen.

Updated to QE 6.4

06/03/2019 Version 1.0.9 is now frozen 
New in Version 1.0.9

Added the plot of the elastic compliances and of the compressibility.

Added the plot of the isoentropic elastic constants.

Added the plot of the thermal stresses and of the generalized Gruneisen
parameters.

Conjugate gradient solver extended to US and PAW.

Phonon in the noncollinear/spin-orbit case extended to magnetic solids
(only metals and experimental).

Added the calculation of the B factor at fixed geometry and its interpolation 
at the temperature dependent geometry (contributed by C. Malica).

Added the possibility to use the pdf terminal of gnuplot 
to produce output in pdf files.

Sym_for_diago with pools improved (in collaboration with A. Urru).

Nonmagnetic linear response with FR-PAW corrected.

Stress in the noncollinear/spin-orbit case with GGA imported and corrected.

17/07/2018 Version 1.0.0 is now frozen
New in version 1.0.0

This version is identical to version 0.9.9, but it is compatible
with QE 6.3

05/07/2018 Version 0.9.9 is now frozen
New in Version 0.9.9

Added the possibility to use a Lanczos chain for solving the frequency
dependent problems. 

Added an experimental version of a global conjugate-gradient
solver of the linear response problem for phonons and dielectric constant.

A cleanup of gener_3d_slab.f90 and of supercell.f90. 

lnoloc=.TRUE. + EELS was not correctly implemented (Contributed by O. Motornyi).

20/12/2017 Version 0.9.0 is now frozen
New in version 0.9.0

This version updates to QE 6.2.1 and corrects a small bug of QE 6.2.1 that
prevents the use of images.

Added the possibility to plot the energy versus volume curve in
anisotropic cases when lmurn=.FALSE..

Experimental use of symmetry to compute the bands within the phonon 
code.

24/10/2017 Version 0.8.0 is now frozen.

New in version 0.8.0

Added a stop signal to the asynchronous driver. max_seconds is now
working with images.

Recover of the phonon run stopped after max_seconds is now possible
even with images.

Added the possibility to use the images suggested by ph.x, instead
of doing only one irrep per task.

Added the possibility to make all q points and irrep of all geometries
together, dividing all tasks among images.

Some speedup of the calculation of harmonic and anharmonic quantities
in parallel machines.

31/08/2017 Version 0.8.0-beta is now frozen.


06/07/2017 Version 0.7.9 of thermo_pw is now frozen.

New in version 0.7.9

The the minimum free energy as a function of temperature is written on file and
plotted with the anharmonic quantities.

Increased the number of strains that can be computed with the advanced
algorithm for elastic constants.

Some change in the mixing routine for the optical properties
with Sternheimer equation.

Introduced an enhanced plot of the bands that shows the small group of
k in each point and line.
Several bug fixes in the plot of the bands and of the surface states.

Added examples of the inputs of the tools codes.

Improved recover and timings of the phonon without images.

18/03/2017 Version 0.7.0 of thermo_pw is now frozen.

New in version 0.7.0:

Image parallelization on the frequencies.

Improved the routine that detects the space group. Now it should work
for any origin.

Added a small tool to identify a Bravais lattice and to compare two
sets of primitive vectors.

Added routines to deal with Bravais lattices. The code can now
identify the Bravais lattice from its primitive vectors.

Added the projective representations of the point groups.

29/08/2016 Version 0.6.0 of thermo_pw is now frozen.

New in version 0.6.0

Added a set of scripts to test a pseudopotential library (see pseudo_test).

Added some new routines in the point_group module.

Introduced the option what='elastic_constant_t' to compute the elastic
constants at several geometries and to obtain their temperature dependence
through the quasistatic approximation.

The output files have been reorganized in subdirectories. 

23/04/2016 Version 0.5.0 of thermo_pw is now frozen.

New in version 0.5.0

Added a module to calculate the thermodynamic properties of a gas of
independent electrons (only for metals).

Added the options what='scf_dos' and what='mur_lc_dos' to compute and plot 
the electronic density of states.

Added a few routines that compute the inverse of the complex dielectric 
constant at a complex frequency and a finite wave vector q solving the 
self-consistent Sternheimer equation.

Added a few routines that complement the phonon code and compute the
complex dielectric constant at a complex frequency solving the  
(self-consistent) Sternheimer equation.

Added a routine epsilon_tpw.x to calculate the complex dielectric constant
with sums over the empty states.

23/01/2016 Version 0.4.0 of thermo_pw is now frozen.

New in version 0.4.0

Added the possibility to fit the energy with a fourth order polynomial.

Improved the recover abilities of the code.

Added support for the calculation of the X-ray diffraction spectra. 

Started to implement finite pressure calculations.

Thermal expansion from Gruneisen parameters for hexagonal, tetragonal, and
orthorombic solids (experimental).

In phonon calculations the bands are calculated only when needed, not
for each representation.

Introduced support for the Debye model. 

Increased the maximum allowed number of steps in ionic relaxations.

Introduced a minium strain in the calculation of elastic constants.

Introduced a tool that reads the elastic constants of a solid and
computes the Voigt-Reuss-Hill averages separately from the main code.


23/06/2015 Version 0.3.0 of thermo_pw is now frozen.

New in version 0.3.0:

 Found a bug that influenced the calculation of anharmonic properties.

 Introduced support for the thermal expansion of hexagonal, tetragonal
 and orthorhombic solids.

 Added the possibility to plot the phonon frequencies and the Gruneisen
 parameters at a geometry that corresponds to a given temperature.

 Introduced other two algorithms to compute the elastic constants.

13/03/2015    Version 0.2.0 of thermo_pw is now frozen.

New in version 0.2.0:
    Started a collection of interesting inputs for the thermo_pw package.

    Introduced the group-subgroup relation to join the bands at the
    edges of the path.
    Written a small manual to intepret the color codes of the bands and
    of the phonon dispersions.

    Introduced the possibility to plot the surface band structure.

    Introduced some tools to work with space groups and to generate
    supercells, slabs, and ribbons.

28/11/2014    Version 0.1.0 of thermo_pw is now frozen.

