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<div class="">Please explain why you are asking for another forum for Quantum Espresso users.</div>
<div class=""><br class="">
</div>
<div class="">So even if there are other fora, to my opinion 1 forum is just fine and preferable.</div>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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Willem Offermans</div>
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Researcher Electrocatalysis SCT</div>
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VITO NV | Boeretang 200 | 2400 Mol</div>
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<blockquote type="cite" class="">
<div class="">On 17 Dec 2019, at 11:25, 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="">Is there any other forum available where discussions regarding Quantum Espresso can be done with other Quantum Espresso users?<br class="">
</div>
<br class="">
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Dec 17, 2019 at 3:34 PM Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a>> wrote:<br class="">
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div style="overflow-wrap: break-word;" class="">sorry, at some point of my message I (or the automatic correction) wrote
<div class="">CaO has a cubic bcc lattice</div>
<div class="">that instead was meant</div>
<div class=""><span style="" class="">CaO has a cubic fcc lattice</span></div>
<div class=""><font class=""><span class=""><br class="">
</span></font></div>
<div class=""><font class=""><span class="">Giovanni<br class="">
</span></font>
<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">On 17 Dec 2019, at 10:47, Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank" class="">giovanni.cantele@spin.cnr.it</a>> wrote:</div>
<br class="">
<div class="">
<div style="overflow-wrap: break-word;" class="">You’re using ibrav=2, which corresponds to a cubic F (fcc). The atomic positions are in alat units. As such, as clearly stated by the error message,
<div class="">atoms 1 and 2 are equivalent. Indeed, their positions are:</div>
<div class="">#1 --> a/2 a/2 0</div>
<div class="">#2 —> 0 0 0</div>
<div class=""><br class="">
</div>
<div class="">Atom #1 lies at the center of a face, its position for a cubic bcc lattice is obtained by translating the lattice site at the origin (where atom #2 lies)</div>
<div class="">by a direct lattice vector. </div>
<div class=""><br class="">
</div>
<div class="">You must specify *ONLY* inequivalent atoms, their periodic replicas cannot be included in the list of atoms. There are many other similar</div>
<div class="">overlapping atoms, such as</div>
<div class="">Ca —> 0 0 0 with Ca —> 1 1 0 or Ca —> 0 0 1.</div>
<div class=""><br class="">
</div>
<div class="">Actually, to be honest, you should probably remove *ALL ATOMS BUT TWO*. Indeed, as far as I remember, CaO has a cubic bcc lattice</div>
<div class="">with on Ca atom in 0 0 0 and on O atom in a/2 a/2 a/2 (but please check!).</div>
<div class=""><br class="">
</div>
<div class="">Provided that, in my opinion, any question is welcome, my suggestion is that you try to give a solution to error messages by yourself before</div>
<div class="">asking people, because what you learn if you “try to solve” is priceless if compared to what you learn if you “ask to solve”. In this respect,</div>
<div class="">Quantum-ESPRESSO is an exceptional lab to make experience, since especially (but not only) for the easiest tasks (such as build the band structure of</div>
<div class="">simple solids) many error messages are self-explanatory and user-friendly! ;-)</div>
<div class=""><br class="">
</div>
<div class="">Giovanni</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">On 17 Dec 2019, at 10:25, Pooja Vyas <<a href="mailto:poojavyas1251995@gmail.com" target="_blank" class="">poojavyas1251995@gmail.com</a>> wrote:</div>
<br class="">
<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="text-align:start;text-indent:0px" class=""><span style="letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px" class="">-- <br class="">
<br class="">
Giovanni Cantele, PhD</span></div>
<div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px" class=""><br class="">
CNR-SPIN<br class="">
c/o Dipartimento di Fisica<br class="">
Universita' di Napoli "Federico II"<br class="">
Complesso Universitario M. S. Angelo - Ed. 6<br class="">
Via Cintia, I-80126, Napoli, Italy</span></div>
<div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px" class=""><br class="">
<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div>
<div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px" class="">
<a href="mailto:gcantele@gmail.com" target="_blank" class="">gcantele@gmail.com</a><br class="">
Phone: +39 081 676910<br class="">
Skype contact: giocan74<br class="">
Web page:<span class=""> </span></span><a href="https://sites.google.com/view/giovanni-cantele" target="_blank" class="">https://sites.google.com/view/giovanni-cantele</a></div>
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<br class="">
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<div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class="">-- <br class="">
<br class="">
Giovanni Cantele, PhD</span></div>
<div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class=""><br class="">
CNR-SPIN<br class="">
c/o Dipartimento di Fisica<br class="">
Universita' di Napoli "Federico II"<br class="">
Complesso Universitario M. S. Angelo - Ed. 6<br class="">
Via Cintia, I-80126, Napoli, Italy</span></div>
<div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class=""><br class="">
<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div>
<div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class="">
<a href="mailto:gcantele@gmail.com" target="_blank" class="">gcantele@gmail.com</a><br class="">
Phone: +39 081 676910<br class="">
Skype contact: giocan74<br class="">
Web page:<span class=""> </span></span><a href="https://sites.google.com/view/giovanni-cantele" target="_blank" class="">https://sites.google.com/view/giovanni-cantele</a></div>
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