Re: [QE-users] 2D band surface plot
you should provide the input file of the nscf calculation to figure out if something strange is happening Giovanni > On 30 Apr 2019, at 08:50, elch...@auth.gr wrote: > > > Quoting Oleksandr Motornyi : > >> Hello Eleni >> >> Could you please provide an input as well as the strange outputs? It is hard >> to give any advice or example without knowing what are you dealing with >> exactly. >> >> Regards, >> >> Oleksandr >> >> Oleksandr Motornyi >> PhD >> >> Laboratoire des Solides Irradies >> Ecole Polytechnique (Palaiseau, France) >> >> On 29/04/19 18:12, elch...@auth.gr wrote: >>> Hello everyone, >>> >>> Do you have an example with a grid used for 2D surface plot in bands.x? I >>> am getting some really strange output. >>> >>> Regards, >>> >>> Eleni >>> >>> >> >> ___ >> Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Dr. Eleni Chatzikyriakou > Computational Physics lab > Aristotle University of Thessaloniki > elch...@auth.gr - tel:+30 2310 998109 > ___ > Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant...@spin.cnr.it gcant...@gmail.com Phone: +39 081 676910 Skype contact: giocan74 Web page: https://sites.google.com/view/giovanni-cantele ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] 2D band surface plot
Dear Oleksandr Motornyi, If you mean for the energy, I am around the fermi level, but not exactly there. If you mean for ky, it is the result exactly as I got it from the .dat file. Regards, Eleni Quoting Oleksandr Motornyi : What does look strange to me is scale on your plot. SCF in/out files would actually be more helpful here as so far we have little idea about your system. Oleksandr On 30/04/19 08:50, elch...@auth.gr wrote: Quoting Oleksandr Motornyi : Hello Eleni Could you please provide an input as well as the strange outputs? It is hard to give any advice or example without knowing what are you dealing with exactly. Regards, Oleksandr Oleksandr Motornyi PhD Laboratoire des Solides Irradies Ecole Polytechnique (Palaiseau, France) On 29/04/19 18:12, elch...@auth.gr wrote: Hello everyone, Do you have an example with a grid used for 2D surface plot in bands.x? I am getting some really strange output. Regards, Eleni ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD candidate Laboratoire de Solides Irradies Ecole Polytechnique (Palaiseau, France) -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elch...@auth.gr - tel:+30 2310 998109 ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] 2D band surface plot
What does look strange to me is scale on your plot. SCF in/out files would actually be more helpful here as so far we have little idea about your system. Oleksandr On 30/04/19 08:50, elch...@auth.gr wrote: Quoting Oleksandr Motornyi : Hello Eleni Could you please provide an input as well as the strange outputs? It is hard to give any advice or example without knowing what are you dealing with exactly. Regards, Oleksandr Oleksandr Motornyi PhD Laboratoire des Solides Irradies Ecole Polytechnique (Palaiseau, France) On 29/04/19 18:12, elch...@auth.gr wrote: Hello everyone, Do you have an example with a grid used for 2D surface plot in bands.x? I am getting some really strange output. Regards, Eleni ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD candidate Laboratoire de Solides Irradies Ecole Polytechnique (Palaiseau, France) ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] 2D band surface plot
Hello Eleni Could you please provide an input as well as the strange outputs? It is hard to give any advice or example without knowing what are you dealing with exactly. Regards, Oleksandr Oleksandr Motornyi PhD Laboratoire des Solides Irradies Ecole Polytechnique (Palaiseau, France) On 29/04/19 18:12, elch...@auth.gr wrote: Hello everyone, Do you have an example with a grid used for 2D surface plot in bands.x? I am getting some really strange output. Regards, Eleni ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] 2D band surface plot
Hello everyone, Do you have an example with a grid used for 2D surface plot in bands.x? I am getting some really strange output. Regards, Eleni -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elch...@auth.gr - tel:+30 2310 998109 ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
