Hi, You can define "q_in_cryst_coord = .TRUE." in your matdyn.in file.
Best, Hari Paudyal SUNY Binghamton On Sun, Oct 27, 2019 at 9:06 PM w <west_li...@163.com> wrote: > It is my pleasure to write to you. > I am a postgraduate student in Tsinghua university. > I am calculating phonon dispersion with quantum espresso. > And I am using materialscloud to creat K ponits on line. > I would like to ask some questions about units of q points in > matdyn.in.freq files. > For example , H point for MgB2 , is (0.3333 0.3333 0.5) with scaled units > created on materialscloud or using Materials Studio. > My question is whether H (0.3333 0.3333 0.5) be used directly in > matdyn.in files to calculate phonon dispersion. > In the matdyn.in files , Kpoint's unit is "2pi/alat" ,so it's wrong to > use H (0.3333 0.3333 0.5) directly? > > So I convert H (0.3333 0.3333 0.5) to （0.333333 0.57735 0.437548）with > 2pi/alat units , and here is my ways,I don't konw whether it's right ？ Or > how to convert it ? > First , scf.out contains information about "reciprocal axes: (cart. coord. > in units 2 pi/alat)", it's > b(1) = ( 1.000000 0.577350 -0.000000 ) > b(2) = ( 0.000000 1.154701 0.000000 ) > b(3) = ( 0.000000 -0.000000 0.875096 ) > Then , H point with scaled units is ( 0.3333 0.3333 0.5 ) , > equals to 0.3333*b(1）+0.3333*b(2)+0.5*b(3) with unit 2pi/alat， > because in scf.out files : > b(1)= 1*2pi/alat(1)+0.577350*2pi/alat(2)+0*2pi/alat(3), > b(2)= 0*2pi/alat(1)+1.154701*2pi/alat(2)+0*2pi/alat(3), > b(3)= 0*2pi/alat(1)+0*2pi/alat(2)+0.875096*2pi/alat(3), > Finally, H points convert to （0.333333 0.57735 0.437548）with unit > 2pi/alat, > which equals to row vector H multify matrix B=[ b(1) ; b(2) ; b(3) ] > = H*B=（0.333333 0.57735 0.437548）with 2pi/alat units. > Is this the right method to convert high symmetry q points ? > Or how to convert the q points with scaled units to those with 2pi/alat? > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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