Re: [QE-users] dipole moment

dear Ari Thank you very much for your help. I never forget your tone. This was what I wanted. sabike ghasemi,phd student in Damghan university,IRAN - Original Message - From: "Ari P Seitsonen" To: "Quantum Espresso users Forum" Sent: Monday, November 19, 2018 8:02:01 PM Subject: Re:

Re: [QE-users] ibrav number check

maybe you’re visualising the conventional, rather than the primitive unit cell. Try to set Display -> Primitive Cell Mode The bct unit cel should show up. Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S.

Re: [QE-users] Environ NEB trying to destroy a non allocated object

Hello everyone, For future reference, the issue was able to be resolved by recompiling everything from scratch after commenting out the lines. Best, Lance Kavalsky University of Toronto From: users on behalf of Francesco Nattino Sent: Thursday, November

[QE-users] ibrav number check

Dear all users, I am currently trying to relax a methylammonium lead iodide CH3NH3PbI3 structure which has tetragonal structure I4/mcm. Thus, in my input file, I select ibrav = 7 (body centred teragonal). However, as I visualise the input and output on Xcrysden, the unit cell becomes

Re: [QE-users] dipole moment

Dear Sabike, [your affiliation please?] If I understand correctly your question, looking in the code in 'add_efield.f90': ... tot_dipole = -el_dipole + ion_dipole ... IF ( iverbosity > 0 ) THEN WRITE( stdout, '(8X,"Elec. dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' ) &

[QE-users] 答复: Problem when running pw.x relax calculation on supercomputer

It is simply because you do not have the required library in the cluster where you submit the job. This should be solved by your system manager of the cluster. It can be simply solved by giving correctly the compiler and libraries in your submission script. Cheers, Sky

Re: [QE-users] Problem when running pw.x relax calculation on supercomputer

On Mon, Nov 19, 2018 at 3:04 PM Chan, Edmund wrote: > > > It is not a problem regarding submitting the job to supercomputer > it is not a problem of QE either. See here: https://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#SECTION00060010 Paolo -- Paolo Giannozzi, Dip.

[QE-users] Problem when running pw.x relax calculation on supercomputer

Dear users, Did you experience the problem when message says... pw.x: error while loading shared libraries: libgfortran.so.4: cannot open shared object file: No such file or directory. May I ask how to solve it? It is not a problem regarding submitting the job to supercomputer because it

Re: [QE-users] how to get data.save for yambo code using qe-6.3

dear Zaabar Foudil the version of Quantum Espresso you are using adopts a new format of for the output, the information that you are looking for in non contained in data-file-schema.xml. This  new format is compatible with Yambo but you have to reconmpile p2y following these instructions

[QE-users] Fwd: dipole moment

From: "Sabike Ghasemi" To: "Quantum Espresso users Forum" Sent: Saturday, November 17, 2018 3:08:06 PM Subject: [QE-users] dipole moment hi all, i am calculating dipole moment of water by pw.x. i do it correctly.but i don't understand "Elec. dipole" and " ion. dipole" in out put and

Re: [QE-users] how to get data.save for yambo code using qe-6.3

dear Manu thanks for your help i used W_collect =true for scf and nscf calculation, as you told me , in the" outdir = './test', " , i only got the file "mose2.xml" and the folder "mose2.save" without g-vectors(k-points), >~ls /mose2.save charge-density.datwfc10.dat wfc14.dat