in one step with pw.
A new calculation is possible called 'dispersion'
in the phonon card new input parameters are:
nq1, nq2, nq3 : number of q points in the direction
tr2_ph : threshold for the phonon calculation (see also INPUT_PH)
Therefore tr2_ph has been moved from phcom.f90 to Module disp in pwcom.f90
UP TO NOW ONLY THE Q POINTS FOR THE DYN. MATRICES ARE CALCULATED AND PRINTED.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@944 c92efa57-630b-4861-b058-cf58834340f0
1) Modules/neb_base.f90: the neb error is computed as done in structural
optimizations (convergence when the largest component of the force vector is
less than a threshold). The rescaling of the elstic constants has been
modified so that they can not be smaller than a minimum value (set to 0.05).
2) PW/compute_scf.f90: a bug in the way startingpot and startingwfc were used
inside neb has been fixed (now scf should be faster).
3) PW/pwscf.f90: cleanup of module-dependencies.
4) pwdocs/INPUT_PW: documentation updated (a detailed explanation of how to
specify initial configurations has been added).
5) PW/neb_routines.f90: file no longer needed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@943 c92efa57-630b-4861-b058-cf58834340f0
similarly to what was previously done by the "saveall" routine but
according to the new format. Two subroutines have been added to
"io_base" (write_restart_ldaU and read_restart_ldaU) which are called
by "restart".
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@939 c92efa57-630b-4861-b058-cf58834340f0
Note that lqx => lmaxq for consistency with other names
(those ending in x are static dimensioning)
Beware unexpected side effects (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@933 c92efa57-630b-4861-b058-cf58834340f0
Note that nhx => nhm for consistency with other names
(those ending in x are static dimensioning)
Parameter ipp no longer needed: PP name convention as in PWscf (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@932 c92efa57-630b-4861-b058-cf58834340f0
zstar, epsilon and dynamical matrices written with
8 digits only (it should not make any significant difference
and it should be easier to spot differences in dynmat files
if 0.123456789E-10 is treated as zero)
symmetrization is applied already to drho (not anymore to dvscf)
(SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@930 c92efa57-630b-4861-b058-cf58834340f0
new module uspp_param, shared between PW and CP (in file Modules/uspp.f90)
The flag newpseudo is no longer used to decide whether states with oc=0 are
bound or not: for those states, and only for the old RRKJ format, oc is set
to a negative value, and this signals that they are not bound. Not elegant
but simpler than it used to be. The converter to UPF format did not include
those states anyway. Beware unexpected side effects!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@914 c92efa57-630b-4861-b058-cf58834340f0
A new calculation called 'raman' is now available.
For each k point additional points at k+b will be generated and a nscf
calculation will be performed.
The b vectors are small vectors either in cartesian coordinates or along the
direction along to the nearest neighbours.
A new input card named raman is introduced.
New variables:
b_length: the length of the b vectors
lcart: if .true. cartesian direction (default)
if .false. in direction to the nearest neighbours
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@911 c92efa57-630b-4861-b058-cf58834340f0
field has been changed.
- Density mixing is now available.
- Explicit mixing of the dipole moment in potential mixing has
been removed (in my opinion it was spurious).
If anybody experiences bad convergence with the present scheme
please let me know. (SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@908 c92efa57-630b-4861-b058-cf58834340f0
ballabio