example21:
This example shows how to use cp.x to perform molecular dynamics
simulation of medium to large systems.
This example consists in calculations with 32, 64, 128, 256 water
molecules and takes a long time to execute. To run a calculation
with up to N molecules, use:
./run_example N
Note that "./run_example" alone does nothing.
example22:
This example shows how to use pw.x to calculate the total energy
and the band structure of fcc-Pt with a fully relativistic US-PP
which includes spin-orbit effects. pwcond.x is used to calculate the
complex bands including spin-orbit coupling. ph.x is used to calculate
the phonon frequencies at Gamma and X of fcc-Pt.
example23:
This example shows how to use cp.x to calculate Wannier functions
and to perform dynamics with an external electric field.
(contributed by Manu Sharma)
example24:
This example tests pw.x and ph.x in several cases that require the
noncollinear or the spin-orbit part of the code together with the gga.
ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga,
and to calculate the phonons at X and Gamma of fcc-Ni to test the magnetic
case with gga with or without spin-orbit (experimental stage).
example25:
This example shows how to use pw.x to perform LDA+U calculations.
example26:
Additional example of calculation of Wannier functions with cp.x,
using the Jacobi Rotation algorithm for localizing Wannier functions
(contributed by IRRMA, Lausanne)
example27:
This example shows how to use cp.x to perform TPSS ****GGA calculations
for C4H6
example28 REMOVED
example29:
This example shows how to perform Born-Oppenheimer molecular dynamics
with conjugate gradient algorithm for the electronic states and
ensemble-DFT for treating ****llic systems.
It is a simple Si dimer.
example30:
This example shows how to use cp.x to perform molecular dynamics
in the presence of an electric field described through the
modern theory of the polarization. The example shows how to
calculate high-frequency and static dielectric constants and
Born effective charges.
( تقرير عن مشاركة سيئة )، و الموجودة أسفل كل مشاركة .
2012-08-01, 14:36
امثلة من 11 ال 20
salem
العرض العادي
