[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. Thanks in advance, Best, Tommaso Università Cà Foscari of Venice ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] space group bug?
Dear all QE users, i tried to simulate a crystal structure of silicon with symmetry space group Fd-3m, where the input was: calculation = 'scf' , outdir = '/home/***/espresso-5.1/tmp/' , pseudo_dir = '/home/***/upf_files/' , prefix = 'si' , / ibrav = 2, A = 5.43 , B = 5.43 , C = 5.43 , cosAB = 0 , cosAC = 0 , cosBC = 0 , nat = 8, ntyp = 1, ecutwfc = 60 , / / ATOMIC_SPECIES Si 28.08550 Si.pz-vbc.UPF ATOMIC_POSITIONS crystal Si 0.00.00.0 Si -0.00.50.5 Si 0.50.50.0 Si 0.5 -0.00.5 Si 0.750000.250000.75000 Si 0.250000.250000.25000 Si 0.250000.750000.75000 Si 0.750000.750000.25000 K_POINTS automatic 1 1 1 1 1 1 i don?t know why, but when i try to visualize both the Input file and Output file with XcrySden or J-ICE, the structure which shown is completely different from the structure introduced, resulting with a=b=c= 3.84 Angstroms instead 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 -- A non-text attachment was scrubbed... Name: silicon.pw.out Type: application/octet-stream Size: 11379 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140828/0752e8da/attachment.obj
[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, Tommaso Francese Universit? C? Foscari di Venezia
[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 Francese, Universit? C? Foscari di Venezia
[Pw_forum] info Raman spectrum
Dear all QE users, i?d like to extrapolate the Raman spectrum of a large supercell ( 96 atoms ) with an aliovalent atom put inside. Being not an expert, i have a little bit confusion on my mind, so i?d like to ask you: - which kind of pseudopotential should i use? ultrasoft or norm conserving?; - pratically, for gaining the Raman spectrum i followed these steps: ?relaxed the structure (pw.x); ?scf of the structure with the new positions (pw.x); ? ph.x with turn on; ? used dynmat.x for obtaining the frequencies mode. is it correct? The supercell is made of Zr, O, and 1 atom of Ta. I?ll appreciate every suggestion. Best, Tommaso Francese, Universit? C? Foscari di Venezia
[Pw_forum] wannier postw90.x problem
Dear all, i?m working with QE 5.0.2, and i?m trying to use Wannier90 for calculating the DOS and Bands for a Zirconia structure. But when i look for postw90.x code, i?m not able to find it nor to generate it in Wannier90 directory. How can i overcome the problem? i try to follow 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 (Valence + Conduction State), following the tutorial fails, and the silicon.werr warns me as follow: Wannier90: Execution started on 23Jul2014 at 19:08:27 Exiting... A bandstructure plot has been requested but there is no kpoint_path block Can you help me? I added the two strings as suggested in the tutorial, but it doesn?t work. Thanks in advance for every tips, Best, Tommaso. Universit? C? Foscari di Venezia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/04a591c8/attachment.html
[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
Thanks a lot for the help to both prof. Matteo Cococcioni and prof. Giuseppe Mattioli. Best Regards, Tommaso. Il giorno 29/mag/2014, alle ore 12:00, pw_forum-request at pwscf.org ha scritto: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: Fermi energy (Giuseppe Mattioli) > 2. Re: multiples site Hubbard U (Matteo Cococcioni) > 3. Re: pw2wannier.x error (Giovanni Pizzi) > 4. Problem Regarding neb calculation (RAMESWAR BHATTACHARJEE) > 5. R: Fermi energy (DELLACA' Valentina (CRF)) > 6. Re: ibrav7 doesn't show the structure of BaNi2As2correctly > (David Foster) > 7. Re: ibrav7 doesn't show the structure of BaNi2As2correctly > (David Foster) > 8. Re: ibrav7 doesn't show the structure of BaNi2As2 correctly > (Tone Kokalj) > 9. Re: ibrav7 doesn't show the structure of BaNi2As2correctly > (David Foster) > 10. Re: ibrav7 doesn't show the structure of BaNi2As2correctly > (David Foster) > 11. Re: ibrav7 doesn't show the structure of BaNi2As2 correctly > (Tone Kokalj) > 12. Hubbard U (Tommy) > 13. Re: Graphene_fixed calculation (Higuchi Toshiharu) > 14. How to add supercell to QE i/p file (siddheshwar chopra) > 15. Re: ibrav7 doesn't show the structure of BaNi2As2correctly > (David Foster) > 16. Re: How to add supercell to QE i/p file (Sridhar Sadasivam) > 17. Re: How to add supercell to QE i/p file (siddheshwar chopra) > 18. Reg: To calculate EOS using Quantum espresso. > (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 Seitsonen) > 24. Re: Counterpoise correction (Tone Kokalj) > 25. Re: Counterpoise correction (Giovanni Cantele) > 26. Re: resp_mat.f90 (Matteo Cococcioni) > > > -- > > Message: 1 > Date: Wed, 28 May 2014 12:07:03 +0200 > From: Giuseppe Mattioli > Subject: Re: [Pw_forum] Fermi energy > To: pw_forum at pwscf.org > Message-ID: > <20140528120703.Horde.7xfbZeBgnhETLYmgtlb9ng2 at webmail.sic.rm.cnr.it> > Content-Type: text/plain; charset=UTF-8; format=flowed; DelSp=Yes > > > Dear Valentina > >> Is it already the Fermi Energy defined in the article by Zunger? > > Definitely not! You should individuate the valence band maximum and > use the corresponding eigenvalue in the formula as a constant. The > Fermi level is the variable (you calculate the formation energy at a > given Fermi level, and, possibly, the transition level between two > different charge states of the same defect). The rationale is that the > position of transition levels should be independent on the Fermi > level. I may suggest (but do not tell prof. Zunger, please...) that > Van de Walle's paper is somewhat clearer: > > Van de Walle, C. G.; Neugebauer, J.; J. Appl. Phys. 2004, 95, 3851. > > A very recent review by Pacchioni and Di Valentin, which improves in > some details the calculation of transition levels, can be found here: > > http://pubs.acs.org/doi/pdf/10.1021/ar4002944 > > There is also another detail, often hidden into the papers. When you > perform the calculations in a plane-wave/pseudopotential PBC > framework, if you change the total charge, you also insert a > background charge that shift the potential (defined up to a constant > value) and, in turn, the eigenvalues. You should insert some DeltaV > value in the formation energy formula to recover the shift. If the > supercell is large, and the dielectric constant of the host matrix is > high (let us say a >100-atom cell of TiO2, for instance), then DeltaV > is negligibly small. Otherwise you can find something around some > tenths of eV. However, Pacchioni and Di Valentin have tested a > workaround for the estimate of DeltaV (see the review). > >> occupations='smearing' with degauss =1d-20 > > I hope that it is degauss =1d-2 > > HTH > > Giuseppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Quoting "DELLACA'
[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 -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/5a13f1bf/attachment.html
[Pw_forum] multiples site Hubbard U
Dear all, i?m working on a Yttria doped Zirconia, YSZ. I have understood how to calculate the U values for a single site, but how can i calculate the U values for both the transition metal inside the same structure, e.g. Zr and Y in YSZ structure? Do i have to build a supercell even 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 wavefunction separate collection (wf_collect) ; step 2)?> i have performed some SCF, restarting from the charge file stored previously, introducing some fluctuation values in Hubbard_alpha (?), is it correct? the problem is at this point: do i need to rename every scf-file in which i performed a different perturbation? How can i, in the next step, ?recall? the different perturbation that i performed previously? At this point is obvious that i don?t know also how to calculate the response functions and so, obtaining the Hubbard U coefficient. Can someone help me? Thanks a lot, Tommaso, Universit? C? Foscari of Venice
[Pw_forum] Hubbarb coefficients
Dear all QE users, even if the question it might be a little bit trivial, can anybody describe, step by step, how to extrapolate the Hubbard coefficients, for example a cubic structure of ZrO2, with richness of details and defining every parameter set? I haven't find a good description 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
Thanks a lot Giovanni!!! Tommaso Il giorno 12/mag/2014, alle ore 12:00, pw_forum-request at pwscf.org ha scritto: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > 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) > > > ------ > > Message: 1 > Date: Mon, 12 May 2014 11:14:14 +0200 > From: Tommaso Francese > Subject: [Pw_forum] kpdos image > To: pw_forum at pwscf.org > Message-ID: > Content-Type: text/plain; charset=iso-8859-1 > > 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 > > > -- > > Message: 2 > Date: Mon, 12 May 2014 11:46:05 +0200 > From: Giovanni Cantele > Subject: Re: [Pw_forum] kpdos image > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset=iso-8859-1 > > > On 12 May 2014, at 11:14, Tommaso Francese > wrote: > >> 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 mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > Hi Tommaso, > > I think kpdos_dw,png is the result of the gnuplot script included in > run_example > > Giovanni > > -- > > 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.cantele at spin.cnr.it > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > > > > -- > > Message: 3 > Date: Mon, 12 May 2014 11:57:11 +0200 > From: Thomas Gruber > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 82, Issue 8 > To: pw_forum at pwscf.org > Message-ID: <53709AF7.80404 at physik.tu-freiberg.de> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Giovanni, > > Thanks for the answer. I will give it a try, if you could send me the > code. I have problem with Bader analysis in one of my systems, because > it does not cut through the bond of 2 specific atoms, but rather through > the center of the atoms. A core charge should help. > > Regards, > > Thomas Gruber > > On 05/08/2014 12:00 PM, pw_forum-request at pwscf.org wrote: >> Message: 4 >> Date: Wed, 7 May 2014 16:24:25 +0200 (CEST) >> From: Giovanni La Penna >> Subject: Re: [Pw_forum] all electron charge density cube file for >> bader analysis >> To: PWSCF Forum >> Message-ID: >> Content-Type: text/plain; charset="iso-8859-15" >> >> >> Thomas, >> >> In the past, I filled a small set of cubes within >> the cores in the valence charge density CUBE >> file made by PP, with the contribution of >> Slater effective core states: >> >> http://dx.doi.org/10.1007/s00214-011-0955-3 >> >> But I am sure that now there are much >> more elegant solutions. At that time all >> the PAW stuff was not working properly through >> PP. >> I am quite confident that a uniform spreading >> of the core charge within the same cubes would >> have the same effect within the numerical >> errors of the later charge analysis performed >> in direct space. Maybe, even a single-point >> addition in the cube to which the nucleus >> belongs would give the same result. >> I can send you the barbarian code, if you >> want. >> >> Regards, >> >> Gio
[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 Francese Universit? C? Foscari di Venezia.
[Pw_forum] Fwd: hybrid preprocessing
> Dear all QE users, > what i would like to know is this: if i want to calculate for instance the > DOS of a orthorhombic zirconia, and i want to implement an hybrid functional > in scf, e.g. B3LYP, do i have to preprocess ?something?, as in EXX_example, > or just 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
Dear all QE users, what i would like to know is this: if i want to calculate for instance the DOS of a orthorhombic zirconia, and i want to implement an hybrid functional in scf, e.g. B3LYP, do i have to preprocess ?something?, as in EXX_example, or just 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] atoms overlapped
Dear all QE users, i?m trying to make a scf calculation of a cubic zirconia. I verified the structure with xcrysden, and it seems to be correct. But when i run the code, it turns out that there is an overlapping of atomic positions. Here i attach the code i used, can anyone help me? Thanks 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/' , prefix = 'zrcubic' , disk_io = 'high' , / ibrav = 1, A = 5.1454 , B = 5.1454 , C = 5.1454 , cosAB = 0 , cosAC = 0 , cosBC = 0 , nat = 22, ntyp = 2, ecutwfc = 30 , ecutrho = 120 , nbnd = 80, input_dft = 'B3LYP' , occupations = 'fixed' , exxdiv_treatment = 'gygi-baldereschi' , / conv_thr = 1.0D-4 , mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'david' , diago_full_acc = .true. , / ATOMIC_SPECIES Zr 91.22400 Zr.pz-mt_fhi.UPF O 15.99900 O.pz-mt_fhi.UPF ATOMIC_POSITIONS angstroms Zr 0.00.00.0 Zr 0.00.01.0 Zr 0.01.00.0 Zr 0.01.01.0 Zr 1.00.00.0 Zr 1.00.01.0 Zr 1.01.00.0 Zr 1.01.01.0 Zr 0.00.50.5 Zr 1.00.50.5 Zr 0.50.00.5 Zr 0.51.00.5 Zr 0.50.50.0 Zr 0.50.51.0 O 0.250000.250000.25000 O 0.750000.750000.75000 O 0.750000.750000.25000 O 0.250000.250000.75000 O 0.750000.250000.75000 O 0.250000.750000.25000 O 0.250000.750000.75000 O 0.750000.250000.25000 K_POINTS automatic 4 4 4 1 1 1 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140430/6713200d/attachment.html
[Pw_forum] Pw_forum Digest, Vol 81, Issue 29
Thank you all, your suggestion were very very useful!!! Thank you again!!! Il giorno 29/apr/2014, alle ore 12:00, pw_forum-request at pwscf.org ha scritto: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: binding energy of molecular oxygen (Junxiang Chen) > 2. Re: binding energy of molecular oxygen (Lorenzo Paulatto) > 3. Re: binding 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. Gil Rebaza) > 9. Re: convergence (Paolo Giannozzi) > 10. Re: possibility of relax calculations with saw-tooth > potentials (tefield) (Rajdeep Banerjee) > 11. Re: DFT+U convergence (Zarah Baiyee) > 12. Re: Fwd: Error when using wannier_ham.x for graphene > (Dmitry Korotin) > 13. Re: Fwd: Error when using wannier_ham.x for graphene (jiaxu yan) > > > -- > > Message: 1 > Date: Mon, 28 Apr 2014 18:57:12 +0800 > From: "Junxiang Chen" > Subject: Re: [Pw_forum] binding energy of molecular oxygen > To: "'PWSCF Forum'" > Message-ID: <00e501cf62d0$9e7103c0$db530b40$@gmail.com> > Content-Type: text/plain; charset="utf-8" > > Well , H2O and O2, which will be more accurate, by using DFT-GGA? Or both are > inaccurate? > > Best wishes! > > -Original Message- > From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On > Behalf Of Giuseppe Mattioli > Sent: Monday, April 28, 2014 4:33 PM > To: PWSCF Forum > Subject: Re: [Pw_forum] binding energy of molecular oxygen > > > Dear Junxiang Chen > If you keep in mind that DFT-GGA is probably one of the less accurate > ab-initio methods (also when you do your best), your result seems not to be > "far from experiment value". I would rather write in a paper that such a > result is "reasonably similar to the experimental > value"...:-) > HTH > > Giuseppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Quoting Junxiang Chen : > >> Dear all, >> >> >> >> The same problem as >> http://qe-forge.org/pipermail/pw_forum/2009-November/089525.html , the >> binding energy of detached O2 is 6.57eV, which is far from experiment >> value ( 5.12eV ), or 5.7eV in this page. >> >> >> >> >> >> Input file ( O2 ): >> >> >> >> >> >> ibrav = 12, >> >> celldm(1) = 16.0348541363689, >> >> celldm(2) = 1.52752767, >> >> celldm(3) = 2.665651575, >> >> celldm(4) = -0.327438252, >> >> nat = 2, >> >>ntyp = 1, >> >> ecutwfc = 45, >> >> ecutrho = 400, >> >> occupations = 'smearing' , >> >> degauss = 0.01, >> >>smearing = 'methfessel-paxton' , >> >> nspin = 2, >> >> starting_magnetization(1) = 1, >> >> / >> >> >> >>electron_maxstep = 200, >> >>conv_thr = 1.D-6, >> >> mixing_beta = 0.4, >> >> mixing_mode = 'local-TF' , >> >> / >> >> >> >>ion_dynamics = 'bfgs' , >> >> / >> >> ATOMIC_SPECIES >> >> O 15.9994 O.pbe-rrkjus.UPF >> >> ATOMIC_POSITIONS crystal >> >> O0.217969593 0.389882242 0.401960243 >> >> O0.217971037 0.389881524 0.456565745 >> >> K_POINTS automatic >> >> 5 5 2 0 0 0 >> >> >> >> >> >> The binding energy is calculated by BE=EO2-2*EO* and BE=6.57eV >> >> >>
[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' , restart_mode = 'from_scratch' , outdir = '/home/***/QE/espresso-5.0.2/tmp/' , pseudo_dir = '/home/***/upf_files/' , prefix = 'tetragonal' , disk_io = 'default' , / ibrav = 6, celldm(1) = 3.588, celldm(3) = 5.217, nat = 24, ntyp = 2, ecutwfc = 40 , ecutrho = 160 , nbnd = 80, input_dft = 'B3LYP' , occupations = 'tetrahedra' , smearing = 'marzari-vanderbilt' , exxdiv_treatment = 'gygi-baldereschi' , nqx1 = 4 , nqx2 = 4 , nqx3 = 12 , / conv_thr = 1.D-4 , mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'david' , diago_full_acc = .true. , / ATOMIC_SPECIES Zr 91.22400 Zr.pz-mt_fhi.UPF O 15.99900 O.pz-mt_fhi.UPF ATOMIC_POSITIONS alat Zr 0.750000.250000.25000 Zr 0.250000.750000.25000 Zr 0.250000.250000.75000 Zr 0.750000.750000.75000 Zr 0.750000.750000.25000 Zr 0.250000.250000.25000 Zr 0.250000.750000.75000 Zr 0.750000.250000.75000 O 0.250000.250000.06020 O 0.750000.750000.06020 O 0.250000.750000.56020 O 0.750000.250000.56020 O 0.250000.750000.43980 O 0.750000.250000.43980 O 0.250000.250000.93980 O 0.750000.750000.93980 O 0.250000.250000.43980 O 0.750000.750000.43980 O 0.250000.750000.93980 O 0.750000.250000.93980 O 0.250000.750000.06020 O 0.750000.250000.06020 O 0.250000.250000.56020 O 0.750000.750000.56020 K_POINTS automatic 4 4 12 1 1 1 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/a40cba6c/attachment.html
[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 > ask you if someone can give me a way to define correctly which mixing_beta I > have to apply for different cases, for instance insulators, semiconductors > and metallic systems. > Moreover, just for my personal curiosity, shall I ask you which kind of > general parameters would you set for a scf calculation of a simple cubic > zirconia, ZrO2, with the aim of obtaining the DOS? > Thank you all, > Tommaso Francese > Universit? C? Foscari of Venice -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140424/6027e9a7/attachment.html
[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 = '/home/+/QE/espresso-5.0.2/tmp/' , pseudo_dir = '/home/+/upf_files/' , prefix = 'zr' , / ibrav = 1, celldm(1) = 5.1454, nat = 12, ntyp = 2, ecutwfc = 22.05 , nbnd = 12, occupations = 'tetrahedra' , exxdiv_treatment = 'gygi-baldereschi' , / / ATOMIC_SPECIES Zr 91.22400 Zr.pw91-nsp-van.UPF O 15.99900 O.pw91-van_ak.UPF ATOMIC_POSITIONS angstroms Zr 0.00.00.0 O 0.250000.250000.25000 O 0.750000.750000.25000 O 0.750000.250000.75000 O 0.250000.750000.75000 O 0.250000.250000.75000 O 0.750000.750000.75000 O 0.250000.750000.25000 O 0.750000.250000.25000 Zr 0.00.50.5 Zr 0.50.00.5 Zr 0.50.50.0 K_POINTS automatic 10 10 10 1 1 1 where i make a mistake? can someone help me? i need to calculate the DOS e band structure, but the code doesn?t run. Thanks a lot, Tommaso, Universit? C? Foscari of Venice. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140414/799ee37d/attachment.html
