Now wave functions array have only 2 indices everywhere, the first
for the plane waves, and the second for the electronic states.
When a spin calculation is performed the "spin up" states
are stored in the first "nupdwn(1)" columns of the wave functions
array, and the "spin down" states are stored in the second "nupdwn(2)"
columns of the same array.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3274 c92efa57-630b-4861-b058-cf58834340f0
CP can now restart from PW , and PW (at gamma) can restart from CP.
In CP the following control keyword should be specified:
disk_io = 'high'
to save the charge density
In PW the following control keyword should be specified:
restart_mode='restart',
wf_collect = .true.
to save wfc
- an example will follow
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3270 c92efa57-630b-4861-b058-cf58834340f0
- blue gene fix (suggested by C. Bekas)
- CP postprocessing documentation
- small changes to restart file to allow CP restart from
PW run (at gamma).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3149 c92efa57-630b-4861-b058-cf58834340f0
try to do such a conversion whenever you see such cases since they often cause
bizzare problems that are hard to pinpoint.
Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3127 c92efa57-630b-4861-b058-cf58834340f0
- to avoid possible hang when print_clock('fftb') is called
added a dummy call to start_clock and stop_clock to all proc.
in parallel case.
- default nomore for system relaxation increased in NEB calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3097 c92efa57-630b-4861-b058-cf58834340f0
- BGL porting of CP almost complete. New command
line argument "-ntask_groups" to specify the
number of task group used in parallelization.
to generate an executable with BGL extensions,
in the file make.sys the macro __BGL should
be specified.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3069 c92efa57-630b-4861-b058-cf58834340f0
- PW: do not try to remove the entire prefix.save directory, it doesn't work
for many compilers. Remove the prefix.save/data-file.xml file instead when
starting a calculation from_scratch to prevent restarting from inconsistent
data. Notice that the original content of the prefix.save directory is
destroyed (except for the charge density) in the case of a non-scf or band
calculation as well.
- PW+CP : write rho in binary format; in the LSDA case write rhoup+rhodw in
one file and rhoup-rhodw in 'polarization' file (or should it be called
'magnetization' like in the noncolinear case?). Beware: you cannot read
LSDA files produced by early versions.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3065 c92efa57-630b-4861-b058-cf58834340f0
This allowes for the possibility of setting constraints that are not collective
variables. Example and documentation updated.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3059 c92efa57-630b-4861-b058-cf58834340f0
- cp stress: local and hartree term computed only
for the 6 independent component (instead of all 9 components)
- more BGL porting
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3053 c92efa57-630b-4861-b058-cf58834340f0
- cleanup in stress: sph_bes is the only routine calculating j_l(x) .
It wasn't properly called in previous versions for meshes starting
at r=0 (output was one index off). Now it should really work in all
cases (please test)
- call to bess in qqberry replaced by call to sph_bes (please test)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3048 c92efa57-630b-4861-b058-cf58834340f0
in the recent CVS. For a small test, the stress for USPPs now agrees
much better with the ancient CP code. All the interested parties
please test.
For the fix, backported the old CP's "bess" routine, since the logic
for "sph_bes" was the cause of the differences. Please be careful when
making "sph_bes" work for tpre=.true.
Another puzzle - converged CP energies were identical from the
ancient CP through CP in PWSCF v2.1, but now are slightly different
(same machine, compiler, etc.) The biggest difference is the
exchange-correlation energy. Does anyone know what is the EXACT reason
for this?
Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3046 c92efa57-630b-4861-b058-cf58834340f0
Mariginal improvement of the broyden optimisation algorithm. The reference
output of example17 not yet regenerated.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3033 c92efa57-630b-4861-b058-cf58834340f0
cavazzon