feram-0.22.06

Dear current and future feram users,

I released feram-0.22.06.tar.xz from http://sourceforge.net/projects/loto/files/feram/ .

MD5 (feram-0.22.06.tar.xz) = cd24244a24c5040b24f2a29e0e6eff96

"feram" is a fast molecular dynamics (MD) simulator for bulk and thin-film ferroelectrics. Its homepage is http://loto.sourceforge.net/feram/ .

Enjoy,

Takeshi

Changes

From this feram-0.22.06,

• parameters/parameters.html is surely included in the source package.
• We start to use dsyevx() and zheevx() instead of dsyev() and zheev().
• Energies will be written into the .hl file.
• You can compile this feram code on Windows 8.1 with MinGW and TDM64-GCC. See INSTALL or INSTALL.html.

In the feram-0.22.05, a bug in kinetic_energy_dipo.F is fixed for defects calculation.

In the feram-0.22.04, bugs in rnd?.defects files in src/29example-BaTiO3-new-param-defects/ are fixed. See feram-0.22.04/src/29example-BaTiO3-new-param-defects/histogram.jpg .

In the feram-0.22.03, bugs in kinetic_energy_dipo.F and velocity_scaling.F are fixed. Now, you can safely perform simulations with defects.

From the feram-0.22.02, a new exapmle src/28example-PbTiO3-elastocaloric-770K/ is included in the package. See http://arxiv.org/abs/1404.5459 , though we will revise this preprint soon.

From the feram-0.22.01, in a leapfrog method with acoustic_mass_amu, final temperature is reported form an average of dipolar and acoustic kinetic energies. See subroutine divide_and_write_Average() in src/average_module.F.

A new feature is available form the feram-0.22.00, tags of n_E_wave_period and E_wave_type. n_E_wave_period is the period of alternating external electric field which have external_E_field amplitude. Set 'triangular_sin' or 'triangular_cos' to E_wave_type. See example files in src/27example-BaTiO3-new-param-E_wave/ .

Known bug

Hysteresis loop calculations of film goes wrong. A strange peak appears in the beginning. See src/23example-BaTiO3-new-param-hl-film-acoustic-mass/. Bulk calculations go very fine.

Version | acoustic_mass_amu | Good or N.G.
------- | ----------------- | ------------
0.20.00 | with              | strange peak
0.20.00 | without           | Good
0.21.04 | with              | strange peak
0.21.04 | without           | Good
0.22.00 | with              | strange peak
0.22.00 | without           | Good
0.22.01 | with              | strange peak
0.22.01 | without           | Good
0.22.02 | with              | strange peak
0.22.02 | without           | Good
0.22.03 | with              | paraelectric
0.22.03 | without           | paraelectric
0.22.04 | with              | paraelectric
0.22.04 | without           | paraelectric
0.22.05 | with              | strange peak
0.22.05 | without           | OK
0.22.06 | with              | strange peak
0.22.06 | without           | OK