[Pw_forum] sumps error # 3

Dear all QE Users, shall i ask you to what is correlated the error # 3 in sumpdos.x? This is the error message: *** from sumps : error # 3 file # does not exist *** I generated the files from the post-processing program projwfc.x, but sumpdos.x doesn’t work.

[Pw_forum] space group bug?

of being 5.43, and the angles alpha=beta=gamma= 60?, instead of being 90?. Does anyone know why it happens? Is it an internal bug? I attach also the output, saw you can see directly what happens. Thanks in andvance, Tommaso Francese, Universit? C? Foscari di Venezia. -- next part

[Pw_forum] info charge density

Dear all, because of my inexperience, shall someone explain to me which is the difference in pp.x between the common < charge density > and the < charge density minus superposition of atomic density > and which kind of information the last can bring to me? Thanks in advance, Tomm

[Pw_forum] D3

Dear all QE users, being a newbie in QE, shall i ask you for what can be used the D3.x program and what can i ?see? with it? Is it necessary for obtaining the Raman spectra? Besides, i?d like to ask you how to obtain the output file from dynmat.x suitable for gnuplot. Thanks in advance, Tommaso

[Pw_forum] info Raman spectrum

of Ta. I?ll appreciate every suggestion. Best, Tommaso Francese, Universit? C? Foscari di Venezia

[Pw_forum] wannier postw90.x problem

the readme.install file, but it doesn?t work. Can anyone help me? Best, Tommaso Francese, Universit? C? Foscari di Venezia

[Pw_forum] Wannier BandStructure

Dear all Wannier Users, i?m beginner with Wannier90 computational method. So, it might be a stupid question, but when i try to follow the http://www.wannier.org/cecam07/tutorial_cecam.pdf, i?m able to do the first part (Silicon Valence Bands), until the XcrysDen file generation; but the next

[Pw_forum] xcrysden

Dear all, i built a monoclinic structure with ibrav = -12, but Xcrysden is not able to show me the structure, and so, i don?t know if it might be correct or not. Do you know how to overcome the problem? Thanks in advance. Tommaso Francese, Universit? C? Foscari of Venice

[Pw_forum] Pw_forum Digest, Vol 82, Issue 30

presso. > (Peram sreenivasa reddy) > 19. Conductivity measurements using QE... (siddheshwar chopra) > 20. Counterpoise correction (Francis Jing) > 21. resp_mat.f90 (Tommaso Francese) > 22. Re: Hubbard U (Giuseppe Mattioli) > 23. Re: Counterpoise correction (Ari P Se

[Pw_forum] resp_mat.f90

Dear all QE users, shall i ask you where i can find the reps_mat.f90 script exactly and all the script used in http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_ldau.pdf ? Thanks in advance, Tommaso Universit? C? Foscari of Venice -- next part

[Pw_forum] multiples site Hubbard U

in this case? Thanks in advance, Tommaso Francese. Universit? C? Foscari of Venice.

[Pw_forum] Hubbard U

Dear all, as you suggested, i try to follow your tutorial for the Hubbard U coefficients determination, but i have some practical difficulties. Summarizing, i proceded as follow: step 1)?> i have done a simple SCF with very low coefficients for Hubbard_U1 and Hubbard_U2, enabling the

[Pw_forum] Hubbarb coefficients

in the forum, nope in internet, so this is the reason i ask you to help me. Thanks in advance, Tommaso Francese Universit? C? Foscari di Venezia

[Pw_forum] Pw_forum Digest, Vol 82, Issue 12

fic > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. kpdos image (Tommaso Francese) > 2. Re: kpdos image (Giovanni Cantele) > 3. Re: Pw_forum Digest, Vol 82, Issue 8 (Thomas Gruber) > > > ---

[Pw_forum] kpdos image

Hi all QE users!!! My question is about example02 in PP directory. How the Ni bands images named kpdos_up/dw.png have been generated? with which code? Can someone help me? Thanks a lot!!! Tommaso Francese, Universit? C? Foscari di Venezia

[Pw_forum] hybrid preprocessig

Thanks so much Professor Giannozzi for your tip! So, what i would like to ask now is this: does every hybrid functional works with every pseudo potential used in scf? I mean, does every hybrid functional correctly forces the run with every type of pseudo potential? Thanks in advance, Tommaso

[Pw_forum] Fwd: hybrid preprocessing

i force the scf with the hybrid functional and then i directly run > the dos.x code? Can anyone help me? And so, can someone briefly explain to me > the aim of the preprocessing used in EXX_example? When it is necessary? > Thanks in advance, > Tommaso Francese > Universit? C? Foscari di Venezia

[Pw_forum] hybrid preprocessing

functional and then i directly run the dos.x code? Can anyone help me? And so, can someone briefly explain to me the aim of the preprocessing used in EXX_example? When it is necessary? Thanks in advance, Tommaso Francese Universit? C? Foscari di Venezia

[Pw_forum] atoms overlapped

in advance!!! Tommaso Francese, Universit? C? Foscari di Venezia calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/***/QE/espresso-5.0.2/tmp/' , pseudo_dir = '/home/***/upf_files

[Pw_forum] Pw_forum Digest, Vol 81, Issue 29

g energy of molecular oxygen (Junxiang Chen) > 4. Re: binding energy of molecular oxygen (Giuseppe Mattioli) > 5. Re: Fwd: Error when using wannier_ham.x for graphene (jiaxu yan) > 6. convergence (Tommaso Francese) > 7. Re: convergence (Ij?s Mari) > 8. Re: convergence (Arles V.

[Pw_forum] convergence

Dear all, i?m trying to make a scf calculation for having the DOS of tetragonal zirconia. But it doesn?t reach convergence. Can anyone help me define where i?m making mistakes? Thanks in advance, Tommaso Francese C? Foscari University The code is: calculation = 'scf

[Pw_forum] Mixing factor-errata corrige

Sorry, i made a mistake writing mixing factor, i was thinking about mixing beta. Thank you all, Tommaso Francese Universit? C? Foscari of Venice Il giorno 23/apr/2014, alle ore 21:39, Tommy ha scritto: > Dear all, even if the topic have already been discussed, however I'd like to > a

[Pw_forum] bad Fermi energy

Dear Colleagues, i know that this problem was faced in recent posts, but, even if i tried to follow every suggest, i0m not able to run a ?nscf? calculation about a cubic zirconia. My input file is: calculation = 'nscf' , outdir =