<div dir="ltr"><div>No: all symmetry operations are kept. <br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 6, 2015 at 11:43 AM, yin li <span dir="ltr"><<a href="mailto:liyincumt@gmail.com" target="_blank">liyincumt@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear arjang shahvar,<br><br></div>Thanks very much for your help!<br></div>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?<br><br>Thanks!<br><br>Yin<br><br><br clear="all"><div><div><div><br> Program PHONON v.5.1.1 starts on 29Apr2015 at 13:37:20 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 7 processors<br> R & G space division: proc/nbgrp/npool/nimage = 7<br><br> Info: using nr1, nr2, nr3 values from input<br><br> Info: using nr1s, nr2s, nr3s values from input<br><br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br><br> file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized<br><br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 169 169 46 7195 7195 1021<br> Max 170 170 47 7201 7201 1025<br> Sum 1185 1185 325 50377 50377 7161<br><br><br> negative rho (up, down): 1.898E-03 0.000E+00<br><br> Calculation of q = 0.0000000 0.0000000 0.0000000<br><br> <br><br> bravais-lattice index = 0<br> lattice parameter (alat) = 10.0000 a.u.<br> unit-cell volume = 2984.9623 (a.u.)^3<br> number of atoms/cell = 2<br> number of atomic types = 1<br> kinetic-energy cut-off = 25.0000 Ry<br> charge density cut-off = 100.0000 Ry<br> convergence threshold = 1.0E-14<br> beta = 0.7000<br> number of iterations used = 4<br> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)<br><br><br> celldm(1)= 10.00000 celldm(2)= 1.50000 celldm(3)= 2.00000<br> celldm(4)= 0.00000 celldm(5)= 0.10000 celldm(6)= 0.00000<br><br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( 1.0000 0.0000 0.0000 ) <br> a(2) = ( 0.0000 1.5000 0.0000 ) <br> a(3) = ( 0.2000 0.0000 1.9900 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( 1.0000 0.0000 -0.1005 ) <br> b(2) = ( 0.0000 0.6667 0.0000 ) <br> b(3) = ( 0.0000 0.0000 0.5025 ) <br><br><br> Atoms inside the unit cell: <br><br> Cartesian axes<br><br> site n. atom mass positions (alat units)<br> 1 H 1.0008 tau( 1) = ( 0.00000 0.00000 -0.06614 )<br> 2 H 1.0008 tau( 2) = ( 0.00000 0.00000 0.06614 )<br><br> Computing dynamical matrix for <br> q = ( 0.0000000 0.0000000 0.0000000 )<br><br> 5 Sym.Ops. (with q -> -q+G )<br><br><br> G cutoff = 253.3030 ( 7201 G-vectors) FFT grid: ( 32, 48, 64)<br> number of k points= 2<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.2500000 0.1666667 0.1005038), wk = 1.0000000<br> k( 2) = ( 0.2500000 0.1666667 -0.1507557), wk = 1.0000000<br><br> PseudoPot. # 1 for H read from file:<br> /home/calc/espresso-5.1.1/pseudo/H.pbe-rrkjus.UPF<br> MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563<br> Pseudo is Ultrasoft, Zval = 1.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 1061 points, 2 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> Q(r) pseudized with 0 coefficients <br><br><br> Mode symmetry, C_2h (2/m) point group:<br><br><br> Electric field:<br> Dielectric constant<br> Born effective charges as d Force / d E<span class="HOEnZb"><font color="#888888"><br><br>-- <br><div><div dir="ltr"><div><div dir="ltr"><font size="2"><hr style="width:210px;min-height:1px" color="#b5c4df" align="left" size="1">
<br>> <span><span style="font-size:10.5pt;font-family:Times New Roman"><span style="font-family:Times New Roman">Yin Li , </span></span></span></font><span style="font-family:"Times New Roman";font-size:10.5pt">Ph. D. </span><font size="2"><span><span style="font-size:10.5pt;font-family:Times New Roman"><div>> Department of the General and Physical
Chemistry
<br>> Tel: +36-72-503600-24802
<br></div>> University of Pe<span lang="EN-US"></span>cs, <span lang="EN-US">Ifju</span><span style="font-family:Times New Roman;font-size:12pt" lang="EN-US"></span><span lang="EN-US">s</span><span style="font-family:Times New Roman;font-size:12pt" lang="EN-US">a</span><span lang="EN-US">g</span> 6. H-7624 Pe<span lang="EN-US"></span>cs,
Hungary</span></span>
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