[Wien] ElaStic_1.0 is Available

is interfaced with the density-functional codes exciting, *WIEN2k*, and Quantum Espresso for computing the energy and stress matrices of deformed crystals. ElaStic can be downloaded from http://exciting-code.org/ elastic together with its documentation and recently published paper. Best Wishes, Rostam

[Wien] ElaStic_1.0 is Available

is interfaced with the density-functional codes exciting, WIEN2k, and Quantum Espresso for computing the energy and stress matrices of deformed crystals. ElaStic can be downloaded from http://exciting-code.org/ elastic together with its documentation and recently published paper. Best Wishes, Rostam

[Wien] elastic constants of magnetic materials

Dear Jameson, How are elastic constants defined or calculated? The second derivative of total energy with respect to the applied strains are elastic constants. Therefor, every component has influence in the *total energy* should take into account. Thus, the answer to your question is *YES* . The

[Wien] A Package for finding elastic constants of orthorhombic symmetry but .....

Hi Morteza In this website you will find some experimental date for orthorhombic structure: http://lb.chemie.uni-hamburg.de/ And look at this paper as well: http://www.mendeley.com/research/ab-initio-calculation-elastic-constants-ceramic-crystals/# Best Wishes Rostam 2011/10/25 morteza jamal

[Wien] Elastic constants for Orthorhombic Case (128 atom Supercell)

Dear Ghosh, My name is Rostam Golesorkhtabar. I am PhD student of Claudia Ambrousch-Draxl, during my PhD we have developed a code, ElaStic, which is able calculate the elastic constants (ECs) for every space-group number with exciting, WIEN2k, and Quantum espresso codes with energy and stress

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

at theochem.tuwien.ac.at Hi, I could verify your problem. Symmetry was not adapted for such a simple monoclinic CXZ case (with only one atom at the origin). Replace rstruc.f in SRC_symmetry by the attached file and recompile. Thanks for reporting Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar: Dear

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

by the attached file and recompile. Thanks for reporting Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar: Dear all WIEN2k user I have a problem during the initialization of very simple structure. this is my structure: Al CXZ LATTICE

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

Dear all WIEN2k user I have a problem during the initialization of very simple structure. this is my structure: Al CXZ LATTICE,NONEQUIV.ATOMS: 1 12 C2/m RELA 7.636043 6.156375 7.636043 90.00 90.0 138.091152 ATOM 1: X=0. Y=0. Z=0.

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

at zeus.theochem.tuwien.ac.at] *On Behalf Of *Rostam Golesorkhtabar *Sent:* Thursday, May 19, 2011 2:07 PM *To:* Wien at zeus.theochem.tuwien.ac.at *Subject:* [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX Dear all WIEN2k user I have a problem during the initialization of very simple structure