[Pw_forum] calculation does not converge

2015-10-25 Thread lung Fermin
Dear all, I want to calculate the phonon bands of a material with rhombohedral structure using phonopy and QE as the force calculator. I first did a vc-relaxation and obtain the following structure vcrelax.out === CELL_PARAMETERS (alat= 10.0370) 0.483245254 -0.279001778

[Pw_forum] charge density

2015-10-25 Thread Jiqiang Li
Dear all, can anybody tell me whether the charge density from scf calculation would be overrided in a nscf calculation? Thanks in advance! Jiqiang Li ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Charge accumulation and depletion

2015-10-25 Thread Giuseppe Mattioli
Dear Jaret Yes, I suppose you understood me well...:-) In the case of US PPs the Bader post-processing does not work well because, in my experience at least, the Bader minima may fall into the US augmentation charge sphere, so that the values of atomic charge become erratic. Have a nice

Re: [Pw_forum] Negative value of polarization for doped BaTiO3

2015-10-25 Thread Mojtaba Mirseraji
Dear Saraf I think this is not an error because negative or plus values of polarization point out the direction of polarization vector ! your result shows that your polarization is decreased from 28.22 to 22.18 Best Mojtaba Mirseraji Ph.D. Candidate Condensed Matter Physics Arak Univ. IRAN

Re: [Pw_forum] QE-GPU installation help

2015-10-25 Thread Filippo Spiga
Dear Rolly, GCC is fine, you do not need Intel compilers if you do not have a license. MKL is preferable. C2050 are quite old cards, I am not running or testing that GPU architecture since at least beginning 2014 and because of the current trends in CPU and GPU architecture this old

Re: [Pw_forum] convergence for CaMg2

2015-10-25 Thread adwait mevada
Dear Giovanni, As per your suggestion I performed calculations with ecutrho 8 times ecutwfc, obtaining following results 30 -932.77949435 1314.9516 40 459.04 7m51.69s 40 -932.78411921 1314.9516 40 459.17 12m10.64s 50 -932.78290292 1314.9516 40 458.79

Re: [Pw_forum] incompatible nr1x or nr2x

2015-10-25 Thread Lorenzo Paulatto
Dear Jaret, please give more detail. kind regards On Sunday, October 25, 2015 07:23:25 AM Jaret Qi wrote: > Dear QE users,I am trying to get charge density plot for an interface btw a > semiconductor and semi-metallic. but i'm getting this error: >

Re: [Pw_forum] IR_RAMAN Spectra

2015-10-25 Thread k.manzoorolajdad
hi Amir M. Mofrad do you see this blog: http://larrucea.eu/compute-ir-raman-spectra-qe/ On Thu, Oct 22, 2015 at 8:16 PM, Mofrad, Amir Mehdi (MU-Student) < am...@mail.missouri.edu> wrote: > Dear all, > > > I would like to get the IR and Raman spectra of silicon using Quantum > Espresso. So far

[Pw_forum] TDDFT

2015-10-25 Thread fataneh bostan afroz
Dear QE users, I want to calculate optical properties of ZnO super cell using TDDFT by quantum espresso. Can I use TDDFT for periodic system? Can I use TDDFT for k_points automatic or I must use only gamma kpoint? Thank you ___ Pw_forum mailing

[Pw_forum] incompatible nr1x or nr2x

2015-10-25 Thread Jaret Qi
Dear QE users,I am trying to get charge density plot for an interface btw a semiconductor and semi-metallic. but i'm getting this error:   %%      Error in routine chdens (1):     incompatible nr1x or nr2x