[Pw_forum] Zr supercell with ibrav=0

Dear experts, I am interested in calculation of elastic constants of Zr using a supercell of 2*2*2. I have used ibrav=0. I used the following input: cat > thermo_control << EOF _THERMO what='mur_lc_elastic_constants', frozen_ions=.FALSE. / EOF cat > zr.elastic.in << EOF

[Pw_forum] Zr supercell with ibrav=4

Dear experts, I am interested in calculation of elastic constants of Zr using a supercell of 2*2*2. I created this supercell in VESTA, using Space group No. 194, P 63/m m c. For the unit cell structure Parameters I used: 0.33 0.67 0.25 and 0.67 0.33 0.75 I have input the atomic

Re: [Pw_forum] Zr supercell with ibrav=0

Lines with "/" should be used to close namelists, not cards. Remove the two at the end of cards ATOMIC_ POSITIONS and CELL_PARAMETERS P. On Fri, Feb 2, 2018 at 8:34 AM, Krishnendu Mukherjee < krishnendu.mukherjee...@gmail.com> wrote: > > Dear experts, > > I am interested in calculation of

Re: [Pw_forum] Interpreting starting_ns_eigenvalue in the output

Dear Kayahan, I might be wrong (I cannot check right now, and the code might have changed in that part) but I seem to remember that by fixing occupations from input you only change the eigenvalues of the occupation matrix, not the eigenvectors. In other words, you are not forcing occupation 1

Re: [Pw_forum] Zr supercell with ibrav=0

Btw, why use a supercell? Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact On 2 Feb 2018, at 10:07, Paolo Giannozzi > wrote: Lines with "/" should be used to close namelists, not cards. Remove the two at the

[Pw_forum] disordered local moment (DLM) approach

Dear QE users Can sombody guide me on how to implement disordered local moment (DLM) approach for paramagnetic materials? Do I need to do non-collinear calculation or a collinear calculation with random up and down spins suffices? what is the best supercell size i should use? Thanks Masoud

Re: [Pw_forum] disordered local moment (DLM) approach

On 02/02/2018 11:59, Masoud Rahbarniazi wrote: > Dear QE users > Can sombody guide me on how to implement disordered local moment (DLM) > approach for paramagnetic materials? Do I need to do non-collinear > calculation or a collinear calculation with random up and down spins > suffices? what is

Re: [Pw_forum] Magnetization Density Calculation

plot_num=13 is what you need. Are you sure you have a nonzero magnetization? Paolo On Thu, Feb 1, 2018 at 5:06 PM, Steve Novakov wrote: > Hello, > > I have replicated some band structure (and other) calculations for a > noncollinear antiferromagnet that I previously

Re: [Pw_forum] Magnetization Density Calculation

Hello Paolo, I specify nbnd in the scf calculation and after convergence it shows the (large and nonzero) moments on each atom on the cell. The moments are oriented as I would expect. Is it the case that it relies on the plotting mesh specified in the section? I may not have done this

Re: [Pw_forum] phonon dispersion by using optimized tetrahedron method

Dear Dr. Mitsuaki Kawamura, Thank you for information! I have found that with non-shifted q-point, alpha2f gives the error, cannot locate k-point, in optimized tetrahedron method. Other calculation is ok. Please inform me how can I solve it! Best regards Enamul Haque On Thu, Feb 1, 2018 at