When in doubt, always use the
DZVP-MOLOPT-GTH basis set and the
In some cases (for example for tin) there is only a short-range basis set available, called
You can find all available MOLOPT basis sets in
BASIS_MOLOPT, which is located in the folder
$CP2K_DATA_DIR (after loading the CP2K module).
cp2k.sopt is the single-process variant of CP2K.
To run CP2K in parallel, you have to use a different executable named
cp2k.popt and prefix that with
mpirun -n 8 to run it on 8 CPUs in parallel. So, a complete command line to run CP2K on 8 CPUs would then be:
$ mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out
In Exercise 2 a series of
*.cube files was already produced for MOs.
To obtain the electronic charge density in a
*.cube, file the following snippet of input file can be used (see also the reference manual):
&FORCE_EVAL &DFT &PRINT &E_DENSITY_CUBE &END E_DENSITY_CUBE ... &END PRINT ... ... &END DFT &END FORCE_EVAL
The cubecruncher tool can be used to obtain charge density differences. A precompiled executable is available on the server
tcopt3, its path being
The basic usage to obtain a charge density difference is:
$ /users/scaravat/bin/cubecruncher.x -i input.cube -o output.cube -subtract subsystem.cube
Vesta comes preinstalled on
tcopt3, provided that you load the proper module.
$ module load vesta
You have to add the following snippet to the input file:
&FORCE_EVAL ... STRESS_TENSOR ANALYTICAL &PRINT &STRESS_TENSOR &END STRESS_TENSOR &END PRINT ... &END FORCE_EVAL
RUN_TYPE ENERGYwon't work!
There are two restart files usually produced by a run:
<PROJECT>-RESTART.wfn, which contains the WFs coefficients.
<PROJECT>-1.restart, which has the same structure as the input file with all the keyword specified (in case with the default values).
To employ the WFs restart file it's enough to change in the input file
SCF_GUESS ATOMIC or
SCF_GUESS RESTART (see the manual).
Instead, to restart e.g. the positions of the atoms along a GEO_OPT run, you should add a new section to the input file:
&EXT_RESTART RESTART_FILE_NAME <PROJECT>-1.restart &END EXT_RESTART
where you should replace
<PROJECT> with the content of your
PROJECT_NAME (eventually aliased to
PROJECT) keyword in section