[QE-users] Re-use of charge density don't give exactely the same result in scf

Dear all, After a first scf calculation and saving charge density and wave functions, I launch the same scf with these wave functions and charge density as an initialization (using startingpot and startingwfc). I go from 27 scf cycles in the first run to only 4 at in the second run. However, I

[QE-users] ASR:?==?utf-8?q? "simple" and "crystal" for huge systems

Dear all, I'am calculating the exponential vibrationnal entropic prefactor k for a NEB after having calulate the phonons at saddle and initial atomic positions. k=product_3N-3(omega_init)/product_3N-4(omega_saddle). As I have more than 1000 frequencies, the ASR "simple" is very fast (few

[QE-users] dynmat not parallelized?

Dear all, I need to compute the ASR on systems with 1000 frequencies. My first try takes 2 days. Does the dynmat programm has a parallel version? Is it relevant to use a parallel version? Thanks, Antoine Jay LAAS-CNRS, Toulouse France ___ users

Re: [QE-users] ?==?utf-8?q? Symmetries in the dynamical matrix

is the acoustic sum rule. In the subsequent processing by auxiliary codes (dynmat, q2r, matdyn) that symmetry is explicitly imposed. Incomplete scf convergence, for instance, may lead to a small loss of symmetry. On Tue, Oct 16, 2018 at 5:11 PM JAY Antoine wrote:Dear all, I'am trying to under

[QE-users] Symmetries in the dynamical matrix

Dear all, I'am trying to understand the symmetries of the dynamical matrix given in the phonon output : Dynamical Matrix in cartesian axes q = (    0.0   0.0   0.0 )     1    1   0.26846543  0.   -0.00021832  0.   -0.00074984  0.  -0.00021197 

[QE-users] Symmetries in the dynamical matrix

Dear all, I'am trying to understand the symmetries of the dynamical matrix given in the phonon output : Dynamical Matrix in cartesian axes q = (    0.0   0.0   0.0 )     1    1   0.26846543  0.   -0.00021832  0.   -0.00074984  0.  -0.00021197 

[QE-users] Van der Waals with LDA functional

Dear community, Is it possible to know if I need to take Van der Waals interactions into account by only looking at the scf output done with LDA functional? If no, what is the fastest way to know if I need them? My system is implantation of Sb in silicon. Thank you very much, Regards, Antoine

Re: [QE-users] ?==?utf-8?q? SCF convergeance without smearing when HO and LU are closed

The nscf was the sollution, Thank you very much Stefano Antoine Jay On Wednesday, August 15, 2018 21:09 CEST, Stefano Baroni wrote: On 15 Aug 2018, at 19:26, JAY Antoine wrote: Dear all, I'm performing a charge +2 supercell calculation for a silicon divacancy. The highest occupied

[QE-users] SCF convergeance without smearing when HO and LU are closed

Dear all, I'm performing a charge +2 supercell calculation for a silicon divacancy. The highest occupied and lowest unoccupied electronic states are very close: 6.1233   and 6.1405 so that I have to use a smearing for the scf calculation. Now I need to obtain the wfc and electronic states

Re: [QE-users] ?==?utf-8?q? Recover phonons frequencies from the eigenmodes

not say what X is.   -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Sat, 14 Jul 2018, 10:43 JAY Antoine, wrote:Dear all, I would like to (re)obtain the phonons frequencies that I first obtained using DFPT but from finite difference. Lets be R0 the ground state atomic

[QE-users] Recover phonons frequencies from the eigenmodes

Dear all, I would like to (re)obtain the phonons frequencies that I first obtained using DFPT but from finite difference. Lets be R0 the ground state atomic positions and U the normalised atomic displacement of a normal mode obtained from DFPT. I have calculated the total energy from DFT of 11

Re: [QE-users] ?==?utf-8?q? phonon convergence problem of supercells

Dear Christoph, Try to decrease alph_mix to 0.1. Is it enough to converge? Best regards, Antoine Jay On Wednesday, June 27, 2018 14:16 CEST, Christoph Wolf wrote:  Dear all, I have recently encountered an "interesting phenomenon". Let's say I have determined the (zone boundary phonon

[QE-users] Phonons: link between normalised eigenmodes and real atomic displacement at a given temperature

Dear all, After a phonon calculation, and a Bose-Einstein distribution we know the number n_i of phonons with frequency w_i at a given temperature. But how can we have access to the real atomic displacement induced by this phonon? I mean, the eingenmodes (X1,Y1,Z1,X2,Y2,Z2,...,XN,YN,ZN)_i in

[QE-users] Relevance of electron-phonon at Gamma only for defects in bulk

Dear community,  I need to calculate the electron-phonons matrix elements of a simple defect in a bulk materials. I use a super cell that is large enough to study the system at gamma only: - For the scf: k=gamma and k=2^3 give the same total energies (+/- 1 meV/at). - For the phonons: q=gamma

[Pw_forum] custum-definitions in Xcrysden: complete list of key words

Dear community, Xcrysden users, I'am trying to impose my drawing style through the file: ~/.xcrysden/custom-definitions but the only key words I have found in the examples are: set atmRad(14) 1.255 set atmCol(9) {1.0 0.0 0.0} Does anyone have a complete example with all the possible key words?

Re: [Pw_forum] Physical meaning of two imaginary phonon frequencies at NEB saddle point and Transition State Theory

ttp://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email  : pascal.bou...@univ-amu.fr   Le 13 nov. 2017 à 12:44, JAY Antoine <antoine@isae-supaero.fr> a écrit : Dear all, I have been using NEB to obtain the Delta E and phonon DOS at begining/end/saddle point to properly evaluate

[Pw_forum] Physical meaning of two imaginary phonon frequencies at NEB saddle point and Transition State Theory

Dear all, I have been using NEB to obtain the Delta E and phonon DOS at begining/end/saddle point to properly evaluate the vibrationnal entropy contribution in the transition state theory. Commonly, one frequency in "negative" at the saddle point, the one that is "responssible" of the

Re: [Pw_forum] Lanczos in Phonons to test the dynamical stability

, only 3 x number of atoms, it only takes a nanosecond to diagonalize it even for hundreds of atoms.On 23/10/17 08:21, JAY Antoine wrote:Dear all, Is there a way to perform a phonon calculation only for the lowest phonon frequency for exemple by using the Lanczos algorithm? I mean to test the dynamica

[Pw_forum] Lanczos in Phonons to test the dynamical stability

Dear all, Is there a way to perform a phonon calculation only for the lowest phonon frequency for exemple by using the Lanczos algorithm? I mean to test the dynamical stability of a structure, one only need to know that "all the frequencies are positives over the full BZ", which is the same as

Re: [Pw_forum] Phonons: Parallelisation over the representations

s some thinking to us it. Check PHonon/examples/GIRD_example Also the thermopw package should do this <http://people.sissa.it/~dalcorso/thermo_pw_help.html> although I have never used it personally.   cheers On 07/10/17 10:19, JAY Antoine wrote:Dear devellopers, dear all, ?? Is there a way to

[Pw_forum] Phonons: Parallelisation over the representations

Dear devellopers, dear all, ?? Is there a way to do a phonon parallelisation over the representations of a same q-point ?? I think they are all calculated separatelly and communicate only at the end of each convergeance to fill the dynamical matrix, didn't it? This would be a much more

Re: [Pw_forum] symmetries during a vc-relax--> Non zero values in celldm !!

.321786041   0.002164917 B   -0.329132341  -0.000361453   0.006794941 C    0.382406681   0.380246423   0.382406681 Best regards, Antoine Jay On Monday, October 02, 2017 21:43 CEST, Paolo Giannozzi <p.gianno...@gmail.com> wrote:  On Mon, Oct 2, 2017 at 4:25 PM, JAY Antoine &

[Pw_forum] symmetries during a vc-relax

Dear devellopers, dear all, I would like to perform a vc-relax that concerves the point group of each atom and the symmetry of the cell. I know it is possible to impose symmetries on the BZ's k-points or to fix some atoms coordinates, but this does not give the expected result. For example,  in