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In this section we briefly summarize the color codes of some of the figures
that can be obtained from thermo_pw.
- Total energy versus kinetic energy. This is a figure of the total
energy versus wave-functions kinetic energy cut-offs. When the test
requires several charge density cut-offs there is a different curve
for each charge density cut-off. The curve corresponding to the lowest
charge density cut-off is red, the one corresponding to the
highest is blue, all the others are green.
Note that the total energy of the last configuration (highest wave function
and charge density cut offs) is subtracted from all energies.
- Total energy versus size of the k-point mesh. This is a
figure of the total energy as a function of the size of the k-point
mesh. When the test requires several values of degauss, there
is a different curve for each degauss. The curve corresponding to the
first degauss is red, the one corresponding to the
last is blue, all the others are green.
Note that the total energy of the last configuration (highest number of
points and lowest degauss) is subtracted from all energies.
- Total energy as a function of volume (lmurn=.TRUE.).
This plot is composed of three figures: the total energy as a function of the
volume, the pressure as a function of the volume and the enthalpy
as a function of pressure. All curves are red.
The points on the first curve are the energies calculated by
pw.x, the continuous curve is the fit.
- Total energy as a function of one or two crystallographic parameters
(lmurn=.FALSE.). When there is a single parameter the curve is
red as in the case lmurn=.TRUE.. When there are two
parameters a contour plot of the energy as a function of two parameters
is shown. The contour levels, their number and their colors can be
given in input. By default the code shows nine levels with three
colors. From the lowest to the highest levels, the colors are red,
green, and blue. The energy value of each level is
written on output. When the user requests more levels without specifying
their colors, the code continues with three yellow levels,
then pink, cyan, orange, black, and
when more than 24
levels are requested the sequence of colors is repeated.
When lgeo_to_file=.TRUE. the path written on file is shown
in this plot with an orange points connected by a line.
For orthorhombic solids the code produces many postscript figures, one
for each value of c/a
on the grid. In each figure there is a contour
plot of the energy as a function of a
and b/a
. The colors of the levels
follow the same conventions of the previous case. When the levels are chosen
by the code the entire energy range (for all c/a
) is divided into nine
levels so each figure might have less that nine curves.
For crystal systems with more crystallographic parameters, this figure is
not available.
- Elastic constants (elastic compliances) as a function of pressure.
The elastic constants (elastic compliances) are shown in different
plots in red. In a final plot all the elastic constants (elastic
compliances) are shown on the same figure in red, green, blue, yellow,
pink, cyan, orange and black with same order of the previous plots.
When there are more than eight elastic constants the colors are repeated.
- The crystal parameters and the volume as a function of pressure.
When (lmurn=.FALSE.) the code plots the lattice parameters
as a function of pressure, as well as the volume as a function of
pressure (so far tested only for cubic cases). All plots are red.
- Energy bands. In this figure the bands have the color of
their irreducible representation. Each line of the path can have a different
point group and set of representations. See the point_groups.pdf file
for the list of representations and their color code.
When the symmetry analysis is not done all the bands are red.
- Energy bands with enhance_plot=.TRUE.. In this case
the background color of the panels with lines at the zone border are
gray, yellow, or pink. Gray means that the point group (or double point
group) representations are used, yellow or pink means that a gauge
transformation was applied and projective representations might have been used.
A yellow background indicates that no switch
from the point group to the double point group or viceversa was made,
while a pink background means that such a switch was necessary.
- Electron density of states. This is a plot composed of two figures,
the first contains the electron density of states, the second the integral
of the density of states up to that energy. The dos is red.
In the local spin density case, the dos for spin up is red the
one for spin down is blue and with a negative sign.
The integrated density of states is blue. In the spin polarized
case, the curve shows the integral of the sum of the up and down density
of states.
- Electronic energy, free energy, entropy, and isochoric heat capacity
(metals only). This plot is composed of four pictures one for each
quantity. There is a single blue curve per plot.
- Dielectric constant as a function of frequency (
9#9 = 10#10
). There are
two plots, one for the real part and one for the imaginary part.
Other two plots contain the real and imaginary part of the complex index
of refraction. For cubic solids other two plots show the reflectivity
for normal incidence and the absorption coefficient.
All curves are in red. For hexagonal, trigonal, and tetragonal
systems the xx
component is in red, while the zz
component is in green.
For orthorombic systems the xx
component is in red, the yy
component in
green and the zz
component in blue. For monoclinic and triclinic
systems the plot is not available.
- Inverse of the dielectric constant as a function of frequency
(
9#9 11#11 10#10
). There are four plots: the real and imaginary part of
12#12(9#9,1#1)
and the real and imaginary part of
1/12#12(9#9,1#1)
. They are all in red. Note that the latter
is really calculated, while the first is just its inverse.
- Phonon dispersions. In this figure the phonon dispersions have the color
of their irreducible representations. The same comments made for the plot of
the band structure apply here.
- Phonon dos. There is one picture with a single red curve.
- Vibrational energy, free energy, entropy, and isochoric heat capacity. This plot
is composed of four figures each one showing one quantity. In red the
quantities obtained using the phonon density of states,
in blue those obtained from integration over
the Brillouin zone. In some cases the red curve is not visible
because it is exactly below the blue one.
- Atomic B factors as a function of temperature. This plot is composed of
one figure for each atom for cubic solids and of two figures for each atom
in the other cases. One figure contains Bxx
(red, pink), Byy
(blue, light_blue) and Bzz
(dark_green, green) as a function of
temperature. The first color refers to quantities calculated from
generalized phonon density of states while the second refers to quantities
calculated by Brillouin zone integration.
If the curves coincide, only the last one (green) will be visible. The second
figure, when plotted shows Bxy
(red, pink), Bxz
(blue, light_blue),
and Byz
(dark_green, green).
- Debye vibrational energy, free energy,
entropy, and isochoric heat capacity. This plot is composed of four
figures, one for each quantity. The curves are in blue
and the word Debye appears in the y
axis label.
- Crystal parameters as a function of pressure at several temperatures.
Volume as a function of pressure at several temperatures.
The number of plots depends on the crystal system.
In these plots the first temperature is red, the others follow in the
order green, blue, yellow, pink, cyan, orange, black.
If there are more temperatures the sequence is
repeated.
- Helmholtz free energy as a function of volume (lmurn=.TRUE.).
The free energy calculated using the phonon dos (integral over
the Brillouin zone) is red (blue).
When required in input this figure contains also the
free energy as a function of volume for several temperatures.
The color sequence red, green, blue,
yellow, pink, cyan, orange,
black indicates the different temperatures.
In this case the same figure contains also the Gibbs energy as
a function of pressure for several temperatures,
the vibrational (plus electronic if available) free energy as a function
of volume for several temperatures and the electronic free energy as
a function of volume for several temperatures.
- The equilibrium volume as a function of temperature (lmurn=.TRUE.).
The equilibrium volume obtained from the free energy calculated
using the phonon dos (integral over
the Brillouin zone) is red (blue).
When required in input this figure contains also the
volume as a function of temperature at several pressures.
The color sequence red, green, blue,
yellow, pink, cyan, orange,
black indicates the different pressures.
In this figure there is also the equilibrium volume divided by the
equilibrium volume at T = 300
K (and the same pressure)
is plotted as a function of temperature.
When required in input this figure contains also the
equilibrium volume as a function of pressure at
several temperatures with the same color sequence.
In this case also the equilibrium volume divided by the
equilibrium volume at T = 300
K and zero pressure
is plotted as a function of pressure for several temperatures.
- When requested in input, the pressure as a function of volume at
several temperatures (lmurn=.TRUE.).
The color sequence red, green, blue,
yellow, pink, cyan, orange,
black, indicates the different temperatures.
In the same figure there is also the thermal pressure as a function
of volume for several temperatures with the same color sequence
and the thermal pressure as a function
of temperature for several volumes with the same color sequence.
- The isothermal bulk modulus as a function of
temperature (lmurn=.TRUE.).
The isothermal bulk modulus obtained interpolating the free
energy calculated using the phonon dos (integral over
the Brillouin zone) is red (blue).
When required in input this figure contains also the
isothermal bulk modulus as a function of temperature at
several pressures.
The color sequence red, green, blue,
yellow, pink, cyan, orange,
black, indicates the different pressures.
When required in input this figure contains also the
isothermal bulk modulus as a function of pressure at
several temperatures with the same color sequence.
The same figure contains also the isoentropic bulk modulus
as a function of temperature and the difference between isothermal
and isoentropic bulk moduli. When required in input this figure
contains also the isoentropic bulk modulus and the difference
isoentropic-isothermal bulk moduli as a function of temperature for
several pressures or as a function of pressure for several temperatures.
- Volume thermal expansion as a function of temperature (lmurn=.TRUE.).
The thermal expansion obtained from the free energy
calculated using the phonon dos (integral over
the Brillouin zone) is red (blue).
The one obtained from the mode Grüneisen parameters is
green. When required in input this figure contains also the
thermal expansion as a function of temperature at several pressures.
The color sequence red, green, blue,
yellow, pink, cyan, orange,
black, indicates the different pressures.
When required in input this figure contains also the
thermal expansion as a function of pressure at several temperatures
with the same color sequence.
- The isochoric heat capacity as a function of temperature
(lmurn=.TRUE.).
The isochoric heat capacity calculated using the phonon dos (integral over
the Brillouin zone) is red (blue).
When required in input this figure contains also the
isochoric heat capacity as a function of temperature for
several pressures.
The color sequence red, green, blue,
yellow, pink, cyan, orange,
black, indicates the different pressures.
When required in input this figure contains also the
isochoric heat capacity as a function of pressure at
several temperatures with the same color sequence.
The same figure contains also the isobaric heat capacity
as a function of temperature and the difference
isobaric-isochoric heat capacity. When required in input this figure
contains also the isobaric heat capacity and the difference
isobaric-isochoric heat capacity as a function of temperature for
several pressures or as a function of pressure for several temperatures.
- Average Grüneisen parameter as a function of temperature
(lmurn=.TRUE.).
The parameter obtained from phonon dos (integral over
the Brillouin zone) is red (blue).
The one obtained from the mode Grüneisen parameters is
green. When required in input this figure contains also the
average Grüneisen parameter as a function of temperature at
several pressures.
The color sequence red, green, blue,
yellow, pink, cyan, orange,
black, indicates the different pressures.
When required in input this figure contains also the
average Grüneisen parameter as a function of pressure at
several temperatures with the same color sequence.
- Crystallographic parameters, volume, Helmholtz (or Gibbs at finite pressure)
free energy, thermal expansion tensor, volume thermal expansion, constant
strain heat capacity (
C13#13
), isobaric heat capacity (CP
),
difference CP - CV
of isobaric and isochoric heat capacities,
difference
C14#14 - C13#13
of constant stress and
constant strain heat capacities (note that
C14#14 = CP
),
difference
CV - C13#13
of isochoric and constant strain heat capacities,
difference BS - BT
of the isoentropic and isothermal bulk modulus,
and average Grüneisen parameter as a function of temperature
(lmurn=.FALSE.). The number of
figures in this plot depends on the crystal system and on the presence
of one or more files with the elastic constants. It shows a
as a function
of temperature for cubic solids, a
, c/a
, and c
for tetragonal and
hexagonal
solids. For orthorhombic solids it shows also b/a
and b
while for
trigonal solids
it shows a
and
cos8#8
. For monoclinic
solids it shows a
, b/a
, b
, c/a
, c
, and
cos8#8
(c-unique) or
cos15#15
(b-unique). All the six crystallographic parameters
as a function of temperature are shown for triclinic solids.
All quantities calculated using the phonon
density of states are in red, those calculated integrating
over the Brillouin zone are in blue with the exception of the
thermal expansion tensor. When this tensor is diagonal with all identical
components it follows the above rules while the tensor computed
from mode Grüneisen parameters is in green. For hexagonal,
tetragonal and trigonal solids
16#16
follows the above rules
while
17#17
is pink, cyan, and orange
when computed from phonon density of states, Brillouin zone integration,
or mode Grüneisen parameters, respectively.
In the orthorhombic case
16#16
and
17#17
have the same
colors, while
18#18
is gold, olive, and
light-blue in the three cases, respectively. For the other
crystal systems the thermal expansion tensor is not given.
The thermal expansion tensor from the mode Grüneisen parameters is
calculated only when the elastic_constants directory contains at
least one file with the elastic constants. In this case also
CP - CV
,
C14#14 - C13#13
,
CV - C13#13
, and the
average Grüneisen parameters are calculated using this thermal
expansion tensor and plotted in green.
The volume used in these calculations is the blue curve
if ltherm_freq=.TRUE.
or as in the red curve if ltherm_freq=.FALSE.
and ltherm_dos=.TRUE..
When both ltherm_freq=.FALSE. and ltherm_dos=.FALSE.
the volume is kept fixed at the equilibrium volume at T = 0
K.
The same applies for the bulk modulus calculated from a single elastic
constant file when the flag lb0_t=.FALSE. or computed
within the ``quasi-static'' approximation when lb0_t=.TRUE..
The CP
,
C14#14 - C13#13
,
CV - C13#13
, and
the average Grüneisen parameter are plotted only in presence of
one or more elastic constants file.
- Thermal stresses as a function of temperature. This plot is composed of
one figure in cubic solids and of two figures in the other cases.
One figure contains bxx
(red, pink), byy
(blue, light_blue)
and bzz
(dark_green, green) as a function of temperature.
The first color refers to quantities calculated from phonon density of states
while the second refers to quantities calculated by Brillouin zone
integration. If the curves coincide, only the last one (green) will
be visible. The second figure, when plotted, shows bxy
(red, pink),
bxz
(blue, light_blue), and byz
(dark_green, green).
- Mode Grüneisen parameters. In this plot the mode Grüneisen parameters have
the color of the irreducible representation of the phonon dispersion curve
of which they are the derivative.
The same comments made for the band structure plot apply here.
- Generalized average Grüneisen parameters as a function of temperature.
This plot is composed of one figure in cubic solids and of two figures in
the other cases.
One figure contains
19#19
(red, pink),
20#20
(blue, light_blue)
and
21#21
(dark_green, green) as a function of temperature.
The first color refers to quantities calculated from phonon density of states
while the second color refers to quantities calculated by Brillouin zone
integration.
If the curves coincide, only the last one (green) will be visible.
The second figure,
when plotted shows
22#22
(red, pink),
23#23
(blue, light_blue), and
24#24
(dark_green, green).
- Phonon dispersions at the geometry that corresponds to a given temperature.
The colors are assigned on the basis of the irreducible representation of
each mode. The same comments made for the band structure plot apply here.
- Temperature dependence of the isothermal and isoentropic elastic constants
within the ``quasi-static'', ``fixed geometry quasi-harmonic'' or
``quasi-harmonic'' approximation. There is a plot for each non-zero
elastic constant and a plot of the bulk modulus. The number of plots
depends on the Laue class.
Elastic constants
interpolated at the geometry computed using the phonon density of states
are in red (isothermal) and green (isoentropic),
those calculated from integration over the
Brillouin zone are in blue (isothermal) and orange
(isoentropic).
- Temperature dependence of the isothermal and isoentropic elastic compliances
within the ``quasi-static'', ``fixed geometry quasi-harmonic'' or
``quasi-harmonic'' approximation. There is a plot for each non-zero
elastic compliance and a plot of the compressibility. The number of plots
depends on the Laue class.
Elastic compliances
interpolated at the geometry computed using the phonon density of states
are in red (isothermal) and green (isoentropic),
those calculated from integration over the
Brillouin zone are in blue (isothermal) and orange
(isoentropic).
- Temperature dependence of the isothermal elastic constants within the
``fixed geometry quasi-harmonic'' approximation for all the geometries of
the mesh. There is a plot for each non-zero
elastic constant and a plot of the bulk modulus. The number of plots
depends on the Laue class.
Elastic constants of the different geometries are in the sequence
red, green, blue, yellow,
pink, cyan, orange, black. When there
are more than eight geometries the sequence is repeated.
The same colors are used for the elastic constants obtained with the
phonon density of states or from the integration over the Brillouin zone.
- Temperature dependence of the isothermal elastic compliances within the
``fixed geometry quasi-harmonic approximation'' for all the geometries of
the mesh. There is a plot for each non-zero
elastic compliance and a plot of the compressibility. The number of plots
depends on the Laue class.
Elastic compliances of the different geometries are in the sequence
red, green, blue, yellow,
pink, cyan, orange, black. When there
are more than eight geometries the sequence is repeated.
The same colors are used for the elastic compliances obtained with the
phonon density of states or from the integration over the Brillouin zone.
- Anharmonic quantities as a function of temperature (pressure)
plotted for several pressures (temperatures) chosen using
npress_plot (ntemp_plot).
Each pressure (temperature) is
plotted with a different color, in the sequence red,
green, blue, yellow,
pink, cyan, orange, black from
press_plot(1)
to press_plot(
npress_plot)
.
If there are more than eight pressures (temperatures)
the sequence of colors is repeated.
Next: 9. Documentation
Up: User's Guide for the
Previous: 7. Examples, examples_qe, inputs,
Contents
2024-09-24