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The thermo_pw code requires the Bravais lattice of the solid.
Moreover for computing some quantities it assumes that the direct lattice
vectors are those provided by the routine latgen.f90 of the QUANTUM ESPRESSO
distribution.
For this reason it is not recommended to use ibrav=0 in the
pw.x input. The preferred method is to give the value of
ibrav and use the primitive vectors provided by QUANTUM ESPRESSO.
It is also possible to specify the space_group number and
the coordinates of the nonequivalent atoms. When the
pw.x input contains the ibrav=0 option,
thermo_pw writes on output
the values of ibrav, celldm, and of the atomic coordinates
that should be used in the input of pw.x to simulate the same
solid and stops. There are however two input variables of thermo_pw
that can modify this behavior:
continue_zero_ibrav : when ibrav=0 in the input of pw.x and
this variable is set to .TRUE. thermo_pw runs
with ibrav=0 (not recommended except when you
deal with a supercell). When this variable is
.FALSE. and ibrav=0 the behavior depends on
find_ibrav.
Default: logical .FALSE.
find_ibrav : This variable is active only when continue_zero_
ibrav=.FALSE.. When this variable is set to .TRUE.
and the input of pw.x has ibrav=0, thermo_pw finds
the values of ibrav, celldm, and of the atomic
positions that produce the same crystal and
continue the calculation. The geometry used by
thermo_pw might be rotated with respect to the
input and have different primitive vectors. When
this variable is .FALSE. the code stops after
writing in output ibrav, celldm, and the atomic
positions. These variables can be copied in the
pw.x input. Note that the automatic identification
of the lattice does not work for supercells.
Default: logical .FALSE.
Next: 3.3 what='scf'
Up: 3. Input variables
Previous: 3.1 Temperature and pressure
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2024-09-24