<div dir="ltr"><div><span class="gmail-HwtZe" lang="en"><span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">Good afternoon.</span></span> <span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">My name is Martin Diaz, a master's student at USP-São Paulo-Brazil. I have a question with ibrav=0.</span></span></span></div><div><span class="gmail-HwtZe" lang="en"><span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">when performing my thermo control calculations with THERMO_PW:
<br></span></span></span></div><div><span class="gmail-HwtZe" lang="en"><span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">&INPUT THERMO </span></span></span></div><div><span class="gmail-HwtZe" lang="en"><span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">what='mur_lc_elastic_constants', </span></span></span></div><div><span class="gmail-HwtZe" lang="en"><span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">frozen_ions=.TRUE.</span></span></span></div><div><span class="gmail-HwtZe" lang="en"><span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">This message comes out in my output file:</span></span></span></div><div><span class="gmail-HwtZe" lang="en"><span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">WARNING: check_stop already initialized
</span></span> <span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">Message from routine setup:
</span></span> <span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead. <br></span></span></span></div><div><span class="gmail-HwtZe" lang="en"><span class="gmail-jCAhz gmail-ChMk0b"><span class="gmail-ryNqvb">Is this normal? Is my input file bad?</span></span></span></div><div><img src="cid:ii_m8hqf5yb1" alt="image.png" width="558" height="451"><br></div><div>input file:</div><div> &CONTROL<br>    calculation     = 'scf'<br>    prefix          = 'NiCu-B2'<br>    title           = 'NiCu B2'<br>    outdir          = './tmp/'<br>    pseudo_dir      = '/home/ender/Desktop/termo'<br>    etot_conv_thr   = 1.0D-6<br>    forc_conv_thr   = 1.0D-4<br>/<br>&SYSTEM<br>    ibrav           =  1<br>    celldm(1)       =  5.35210586<br>    nat             =  2<br>    ntyp            =  2<br>    ecutwfc         =  50             <br>    ecutrho         =  400            <br>    occupations     =  'smearing'<br>    smearing        =  'mv'<br>    degauss         =  0.001<br>    nspin           = 2<br>    starting_magnetization(1) = 0.5<br>    starting_magnetization(2) = 0.2<br>/<br>&ELECTRONS<br>     mixing_beta     = 0.3<br>     conv_thr        = 1.0d-11<br>/<br>ATOMIC_SPECIES<br>Ni   58.693  ni_pbe_v1.4.uspp.F.UPF<br>Cu   63.546  cu_pbe_v1.2.uspp.F.UPF<br><br>ATOMIC_POSITIONS (crystal)<br>Ni      0.00000000000000   0.00000000000000   0.00000000000000  <br>Cu   0.50000000000000   0.50000000000000   0.50000000000000<br>K_POINTS automatic<br>8 8 8 0 0 0</div><div><br></div><div>atte.</div><div>Martin Diaz Choque</div></div>