No: all symmetry operations are kept. Paolo
On Wed, May 6, 2015 at 11:43 AM, yin li <[email protected]> wrote: > Dear arjang shahvar, > > Thanks very much for your help! > Attached please find the output file of ph.x. I copied the head of this > file into text. As you can see, now " bravais-lattice index > = 0". Did the symmetry of my lattice lose when ph.x > automatically converted ibrav=-12 into ibrav=0? > > Thanks! > > Yin > > > > Program PHONON v.5.1.1 starts on 29Apr2015 at 13:37:20 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 7 processors > R & G space division: proc/nbgrp/npool/nimage = 7 > > Info: using nr1, nr2, nr3 values from input > > Info: using nr1s, nr2s, nr3s values from input > > IMPORTANT: XC functional enforced from input : > Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) > Any further DFT definition will be discarded > Please, verify this is what you really want > > file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized > > Parallelization info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Min 169 169 46 7195 7195 1021 > Max 170 170 47 7201 7201 1025 > Sum 1185 1185 325 50377 50377 7161 > > > negative rho (up, down): 1.898E-03 0.000E+00 > > Calculation of q = 0.0000000 0.0000000 0.0000000 > > > > > bravais-lattice index = 0 > lattice parameter (alat) = 10.0000 a.u. > unit-cell volume = 2984.9623 (a.u.)^3 > number of atoms/cell = 2 > number of atomic types = 1 > kinetic-energy cut-off = 25.0000 Ry > charge density cut-off = 100.0000 Ry > convergence threshold = 1.0E-14 > beta = 0.7000 > number of iterations used = 4 > Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) > > > celldm(1)= 10.00000 celldm(2)= 1.50000 celldm(3)= 2.00000 > celldm(4)= 0.00000 celldm(5)= 0.10000 celldm(6)= 0.00000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( 1.0000 0.0000 0.0000 ) > a(2) = ( 0.0000 1.5000 0.0000 ) > a(3) = ( 0.2000 0.0000 1.9900 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( 1.0000 0.0000 -0.1005 ) > b(2) = ( 0.0000 0.6667 0.0000 ) > b(3) = ( 0.0000 0.0000 0.5025 ) > > > Atoms inside the unit cell: > > Cartesian axes > > site n. atom mass positions (alat units) > 1 H 1.0008 tau( 1) = ( 0.00000 0.00000 > -0.06614 ) > 2 H 1.0008 tau( 2) = ( 0.00000 0.00000 > 0.06614 ) > > Computing dynamical matrix for > q = ( 0.0000000 0.0000000 0.0000000 ) > > 5 Sym.Ops. (with q -> -q+G ) > > > G cutoff = 253.3030 ( 7201 G-vectors) FFT grid: ( 32, 48, 64) > number of k points= 2 > cart. coord. in units 2pi/alat > k( 1) = ( 0.2500000 0.1666667 0.1005038), wk = 1.0000000 > k( 2) = ( 0.2500000 0.1666667 -0.1507557), wk = 1.0000000 > > PseudoPot. # 1 for H read from file: > /home/calc/espresso-5.1.1/pseudo/H.pbe-rrkjus.UPF > MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563 > Pseudo is Ultrasoft, Zval = 1.0 > Generated by new atomic code, or converted to UPF format > Using radial grid of 1061 points, 2 beta functions with: > l(1) = 0 > l(2) = 0 > Q(r) pseudized with 0 coefficients > > > Mode symmetry, C_2h (2/m) point group: > > > Electric field: > Dielectric constant > Born effective charges as d Force / d E > > -- > ------------------------------ > > > Yin Li , Ph. D. > > Department of the General and Physical Chemistry > > Tel: +36-72-503600-24802 > > University of Pecs, Ifjusag 6. H-7624 Pecs, Hungary > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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