<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Why don’t you take the error message seriously? For a change, it is very clear. Please, answer for yourself, following the following steps: 1) what is the Bravais lattice of your system? 2) what are the generators of this Bravai lattice? 3) which are coordinates of atom #1 in the basis of the lattice generators? 3) Are these coordinates integer numbers? 4) draw your conclusions. Regards — SB<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 17 Dec 2019, at 10:25, Pooja Vyas <<a href="mailto:poojavyas1251995@gmail.com" class="">poojavyas1251995@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Following is my input file. I obtained the atomic position using X-CrysDen. But when I run the file it shows me an error message.</div><div class=""><br class=""></div><div class="">Input file:</div><div class="">&control<br class=""> calculation = 'scf',<br class=""> prefix = '9.1334'<br class=""> tstress= .true.<br class=""> tprnfor= .true.<br class=""> outdir = '/home/userpooja/cao.oct/'<br class=""> pseudo_dir = '/home/userpooja/cao.oct/pseudo/'<br class=""> /<br class=""> &system<br class=""> ibrav = 2,<br class=""> celldm(1) = 9.1334,<br class=""> nat = 27,<br class=""> ntyp = 2,<br class=""> ecutwfc = 100,<br class="">/<br class="">&electrons<br class=""> mixing_beta = 0.7<br class=""> /<br class=""><br class="">ATOMIC_SPECIES<br class=""><br class="">Ca 40.078 Ca.pbe-nsp-van.UPF<br class="">O 15.999 O.pbe-van_ak.UPF<br class=""><br class="">ATOMIC_POSITIONS (alat)<br class="">Ca 0.5 0.5 0.0<br class="">Ca 0.0 0.0 0.0<br class="">Ca 0.5 0.0 0.5<br class="">Ca 0.0 0.5 0.5<br class="">O 0.0 0.0 0.5<br class="">O 0.5 0.5 0.5<br class="">O 0.0 0.5 0.0<br class="">O 0.5 0.0 0.0<br class="">Ca 0.5 0.5 1.0<br class="">Ca 0.0 0.0 1.0<br class="">O 0.0 0.5 1.0<br class="">O 0.5 0.0 1.0<br class="">Ca 0.0 1.0 0.0<br class="">Ca 0.5 1.0 0.5<br class="">O 0.0 1.0 0.5<br class="">O 0.5 1.0 0.0<br class="">Ca 0.0 1.0 1.0<br class="">O 0.5 1.0 1.0<br class="">Ca 1.0 0.0 0.0<br class="">Ca 1.0 0.5 0.5<br class="">O 1.0 0.0 0.5<br class="">O 1.0 0.5 0.0<br class="">Ca 1.0 0.0 1.0<br class="">O 1.0 0.5 1.0<br class="">Ca 1.0 1.0 0.0<br class="">O 1.0 1.0 0.5<br class="">Ca 1.0 1.0 1.0<br class="">K_POINTS (automatic)<br class=""> 11 11 11 1 1 1</div><div class=""><br class=""></div><div class="">Error: <br class=""></div><div class=""><br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""> task # 17<br class=""> from check_atoms : error # 1<br class=""> atoms # 1 and # 2 differ by lattice vector (-1, 1, 0) in crystal axis<br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""></div></div>
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<div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-variant-caps: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><span style="font-size: 12px;" class="">— <br class="">Stefano Baroni - SISSA, Trieste - <a href="http://stefano.baroni.me" class="">http://stefano.baroni.me</a>, stefanobaroni (Skype) <br class=""><br class="">If the prediction that an airplane can stay up depends on the difference between Riemann and Lebesgue integration, I don’t want to fly in it [Richard W. Hammings]<br class=""></span><br class=""><br class=""></div></div>
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