[Pw_forum] rhombohedral lattice wih R3c and R-3c: optimization

Dear colleagues, I want to calculate Volume-Energy data for R3c and R-3c BiFeO3, respectively. I started from a paraelectric R-3c BFO, after conducting ‘relax' with constraining in different volumes (Bi and Fe atomic positions are fixed at highly symmytrical points in each case), I find that at

Re: [Pw_forum] Unable to Successfully Install Parallel Version of QE on Windows

On Tue, May 31, 2016 at 10:32 PM, Suchit wrote: > Dear All, > > I would like to get parallel version of the QE code working on Windows. I > first installed MPICH2 and integrated it into my system by following the > instructions in the document "QE-on-Windows.pdf," available

Re: [Pw_forum] Wrong Symmetry

Hi Paolo, Thank you very much!. Now it is working without an error!. I got it. Regards, Manu University of Waterloo On Tue, May 31, 2016 at 4:12 PM, Paolo Giannozzi wrote: > >> O1 x y z > >> (in newer versions, O1 48f x y z) > > *** IN NEWER VERSIONS ***. Your

Re: [Pw_forum] Wrong Symmetry

>> O1 x y z >> (in newer versions, O1 48f x y z) *** IN NEWER VERSIONS ***. Your version is not new. -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

Re: [Pw_forum] Wrong Symmetry

Hi Paolo, Thank you very much. Here is my new input and it gives me following error, calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/user/espresso-5.3.0/ino/' , pseudo_dir =

Re: [Pw_forum] CPO-27-Zn scf not converge

For the rhombohedral (or trigonal) trigonal lattice, cosab=-0.5 means that the angle between any two of the three primitive vectors is 120, that is, they lie on a plane. This is why the code complains. By the way, here a converter between rhombohedral and hexagonal cells:

Re: [Pw_forum] Wrong Symmetry

>A = 10.117, >space_group = 206 > ATOMIC_POSITIONS crystal_sg >In1 0.250 0.2500.250 >In2 0.467 0.0000.255 > O1 0.391 0.1540.382 bixbyite? In1 8b In2 24d x O1 x y z (in newer versions, O1 48f x y z)

Re: [Pw_forum] Wrong Symmetry

HI Paolo, Thanks. Here is my input after changing crystal_sg and space_group. calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/user/espresso-5.3.0/ino/' , pseudo_dir =

Re: [Pw_forum] Wrong Symmetry

A positive total energy is a clear signal of an incorrect structure. Positive values for Kohn-Sham eigenvalues mean nothing Paolo On Tue, May 31, 2016 at 8:00 PM, Manu Hegde wrote: > Hi Dae, > > Corrected, it works well. Now I have a problem with SCF calculations. Now I >

Re: [Pw_forum] Wrong Symmetry

Hi Dae, Corrected, it works well. Now I have a problem with SCF calculations. Now I have a problem with total energy and it is showing positive values!!. What is the reason for it? Regards, Manu On Mon, May 30, 2016 at 10:19 PM, Dae Kwang Jun wrote: > Dear Manu Hedge, > >

Re: [Pw_forum] No automatic tests after installation

Does "make test-suite" work? it should download and run automated tests Paolo On Tue, May 31, 2016 at 4:05 PM, wrote: > I have installed QE 5.4.0 (configured with ./configure -enable-parallel > -enable-openmp -with-internal-blas -with-internal-lapack). All additional >

[Pw_forum] No automatic tests after installation

I have installed QE 5.4.0 (configured with ./configure -enable-parallel -enable-openmp -with-internal-blas -with-internal-lapack). All additional archives were downloaded automatically to `archive` during compilation. I didn't see any errors on compilation. But I have no automatic tests for

Re: [Pw_forum] uf

Dear Ashkan, I am aware of this: https://www.ifm.liu.se/theomod/compphys/band-unfolding/ Greetings from Paris, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole

Re: [Pw_forum] Job not converging

Do you want to superimpose a total magnetisation value or you want the system to converge to the ground state magnetization? In the latter case, you can specify the starting_magnetization and allow pw.x to calculate the magnetisation by itself. I cannot understand where your value of

[Pw_forum] Job not converging

Hello Everyone, I'm relaxing a ni-slab of 48 atoms and it not converging with the default electron_maxstep of 100. I increased it to 500 and its still not converging. I then decided to change my smearing from mp to gaussian at a degauss of 0.05 with tot_magnetization of 96 on the basic unit, the

[Pw_forum] cppp.x post processing

Dear all, I am not really familiar with the Car Parinello method and I need some help. I would like to know whether it is possible to obtain the workfunction or average electrostatic potential with some sort of post processing (similar as to how it is done with pp.x and average.x). It appears

Re: [Pw_forum] CPO-27-Zn scf not converge

Thanks to replay Davide. cosab=-0.5 give me an error. Thanks a lot dearly Lorenzo Inviato da iPhone > Il giorno 31 mag 2016, alle ore 09:16, Tiana Davide ha > scritto: > > Ciao Lorenzo > > I am not sure but one problem could be that you're using cosab 0.5 (60 >

Re: [Pw_forum] CPO-27-Zn scf not converge

Ciao Lorenzo I am not sure but one problem could be that you're using cosab 0.5 (60 degrees) instead of cosab=-0.5 (120 degrees) another one (again just a guess) is your cut-off seems to be really low even for an ultrasoft pseudopotential. anyway, you should try with this electron setting

Re: [Pw_forum] CPO-27-Zn scf not converge

Dear Paolo Thanks to help me now I have understood thanks a lot. But can you tell why my structure is not correctly visualized from xcrysden or jice?? Thanks a lot again Dearly Lorenzo Inviato da iPhone > Il giorno 30 mag 2016, alle ore 22:42, Paolo Giannozzi > ha