[Pw_forum] Gathering an array scattered on nodes

. Does QE have a way of writing A_bz to file? Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo

Re: [Pw_forum] Mismatch in symmetry operations for diamond

olo On Mon, Sep 19, 2016 at 2:57 PM, Vahid Askarpour mailto:vh261...@dal.ca>> wrote: Hi Paolo, I printed the other s(:,:,isym) and got the following for some of them: for s(3) 1.00 0.000E+000 0.000E+000 0.000E+

Re: [Pw_forum] Mismatch in symmetry operations for diamond

(*,*) sr(:,:,isym) ENDDO Somehow, sr needs to be recalculated and it is not enough to include USE symm_base and cell_base at the top of the routine. Best, Vahid On Sep 19, 2016, at 8:37 AM, Vahid Askarpour mailto:vh261...@dal.ca>> wrote: Hi Paolo, I was attempting to extract the symmetr

Re: [Pw_forum] Mismatch in symmetry operations for diamond

:28 AM, Vahid Askarpour mailto:vh261...@dal.ca>> wrote: Dear QE Users, When doing relaxation on diamond, one of the symmetry operations identified by QE-5.4.0 is the following: isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 0

[Pw_forum] Mismatch in symmetry operations for diamond

rotation matrix, there seems to be a mismatch between the sr(1,1) elements. The other elements are consistent. Is this a bug or am I missing another operation embedded in the sr matrix? Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS

[Pw_forum] Generating full BZ electronic velocities from the irreducible wedge velocities

problem. Does anyone know if there is an easy way to do so? Thank you, Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman

Re: [Pw_forum] nscf calculation

Dear Sushant, Shouldn’t the KPOINTS be 16 16 1 0 0 0 for an x-y sheet? Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada > On Jul 10, 2016, at 12:52 PM, Mr. Sushant Kumar Behera > wrote: > > Dear all, > &

Re: [Pw_forum] Primitive cell of anatase: Reg

-0.374 -0.125 Ti -0.249 0.374 0.125 O -0.249 0.1662468 -0.0837531 O 0.249 -0.1662468 0.0837531 O 0.249 0.4162467 -0.3337530 O -0.249 -0.4162467 0.3337530 Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University

[Pw_forum] dvscf values in reciprocal or direct space

Dear QE Users, Does anyone know if the dvscf files put out by PHONON store values in direct space or reciprocal space? Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University Halifax, NS, Canada

Re: [Pw_forum] Infinite loop while making EPW

Dear QE Users, I downloaded espresso-5.4.0 today and I successfully compiled EPW. I just skipped step 2. Best, Vahid > On Apr 27, 2016, at 10:59 AM, Vahid Askarpour wrote: > > Dear QE Users, > > Following my earlier post on “Zero scattering rates for bulk Ge for some k >

[Pw_forum] Infinite loop while making EPW

a never-ending loop of uncompress-w90 followed by configure-w90 and then the making of the wannier package. After make[22] of the wannier package, I gave up. Are the above steps correct? Is there a way out of this loop? Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric

[Pw_forum] Zero scattering rates for bulk Ge for some k points using EPW

limit allowed by the QE forum. Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University Halifax, NS, Canada -- &inputepw prefix = 'ge' amass(1)= 72.63 outdir = './' iverbosity = 0 elph= .true. epbwr

[Pw_forum] Invalid lattice parameters error

Dear?forum members,??? The unit cell I'm using is triclinic (a=9.127 angstrom, b=5.519 angstrom, c=7.310 angstrom, alpha=89.99, beta=89.97, gamma=53.22). From the INPUT_PW file, I have set up the following input file but upon running, I get the error message?[?from? iosys? : error #??1?

<    1   2