[Pw_forum] QHA Compile: Using gfortran instead of ifort

To the Community: I believe I may have raised this question in the far distant past. It appears that under QE-5.1.1, it is still necessary to compile the source code within QHA using ifort. Are any in the QE community aware of a QHA package compile-able with gfortran, or object code

Re: [Pw_forum] Issue with PAW-BLYP pseudopots and spin-polarized calculations.

Already tried that. Did not work :-( The output I always get looks like this: Program PWSCF v.5.1 starts on 21Nov2014 at 13:48:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J.

[Pw_forum] Fwd: Re: Fwd: Re: parameteres of quantum dots

Thanks for your help! I'm learning this by my own in order to do my master thesis. I didn't choose the atom positions, my supervisors did it for me. I have read a few articles these two days and know I have things more clear. My last doubt is about The energy cutoff I have to choose. The

Re: [Pw_forum] Symmetry not recognized in spin-orbit calculations

Thanks Paolo, I got another solution too by modifying the lattice parameters a little bit to, CELL_PARAMETERS (alat= 1.) 0.0 5.440045000 5.440045000 5.440045000 0.0 5.440045000 5.440045000 5.440045000 0.0 I don't know the reason, but the

Re: [Pw_forum] Symmetry not recognized in spin-orbit calculations

On Wed, 2014-11-26 at 13:09 -0500, Lin, Yangzheng wrote: > Error in routine tipo_sym (1): > symmetry not recognized > Does anyone know how to solve this problem? not really a solution but a workaround: remove the following line > verbosity = 'high', P. -- Paolo

Re: [Pw_forum] Issue with PAW-BLYP pseudopots and spin-polarized calculations.

there might be an issue when the number of electrons up or down is exactly zero... what if starting_magnetization(3) = 0.9 ? stefano On 11/26/2014 08:03 PM, Gisela Bocan wrote: There goes my input file: Thanks again for the help! Gisela. prefix = 'myprefix', outdir =

Re: [Pw_forum] adding a force term by hand

Dear Paolo, Thanks for your replay. On Wed, Nov 26, 2014 at 11:59 AM, Paolo Giannozzi wrote: > On Tue, 2014-11-25 at 08:51 -0500, Nossa, Javier wrote: > > > I want to do a full optimization adding (by hand) the following term > > eEZ*, into the force subroutine. Here

Re: [Pw_forum] Issue with PAW-BLYP pseudopots and spin-polarized calculations.

There goes my input file: Thanks again for the help! Gisela. prefix = 'myprefix', outdir = '/myoutdir', pseudo_dir = '/mypseudo', calculation = 'scf', tprnfor = .true., lkpoint_dir = .false., verbosity = 'high', / ibrav = 8, celldm(1) =

[Pw_forum] Getting Error in nscf calculations

Hello All, My SCF calculation was fine and it converged in 23 iterations. But mu nscf calculations (band structure), is showing the following error. Please have a look. Here is my input file, calculation = 'nscf' , restart_mode = 'from_scratch' ,

Re: [Pw_forum] Issue with PAW-BLYP pseudopots and spin-polarized calculations.

Please provide a simple input test P. On Wed, 2014-11-26 at 14:49 -0300, Gisela Bocan wrote: > Thanks for your answer! > The code version is 5.1 > > > Gisela. > > On Wed, Nov 26, 2014 at 2:30 PM, Paolo Giannozzi > wrote: > Code version? > >

Re: [Pw_forum] ATOM MASS

On Thu, 2014-11-20 at 13:32 +0100, Suza W wrote: > This means, amass is read from the PAW file and not from the input > phonon file. it works for me P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] Symmetry not recognized in spin-orbit calculations

Dear PWSCF users, When I was doing spin-orbit calculations for Ge, I got some error as Error in routine tipo_sym (1): symmetry not recognized Does anyone know how to solve this problem? I don't want to use nosym =

Re: [Pw_forum] Issue with PAW-BLYP pseudopots and spin-polarized calculations.

Thanks for your answer! The code version is 5.1 Gisela. On Wed, Nov 26, 2014 at 2:30 PM, Paolo Giannozzi wrote: > Code version? > > P. > > On Fri, 2014-11-21 at 11:02 -0300, Gisela Bocan wrote: > > Help! > > I am trying to run a scf calculation for an H atom

Re: [Pw_forum] Issue with PAW-BLYP pseudopots and spin-polarized calculations.

Code version? P. On Fri, 2014-11-21 at 11:02 -0300, Gisela Bocan wrote: > Help! > I am trying to run a scf calculation for an H atom on a > LiF(001) surface. I am using PAW-BLYP pseudopots from the pslibrary. > > > F.blyp-n-kjpaw_psl.1.0.0.UPF > Li.blyp-s-kjpaw_psl.1.0.0.UPF >

Re: [Pw_forum] adding a force term by hand

On Tue, 2014-11-25 at 08:51 -0500, Nossa, Javier wrote: > I want to do a full optimization adding (by hand) the following term > eEZ*, into the force subroutine. Here e is the electron charge, E is > an external electric field (only in one direction) and Z* is the > effective charge (already

Re: [Pw_forum] vc-relax question

On Wed, 2014-11-26 at 15:58 +, Samin, Adib J. wrote: > I am trying to run a test simulation on the silicon unit cell using > vc-relax. When I run the simulation using "ibrav=2" the simulation > converges in 4 scf cycles. However, when I attempt to run the > simulation using "ibrav = 0" it

[Pw_forum] vc-relax question

Dear Quantum Espresso, I am trying to run a test simulation on the silicon unit cell using vc-relax. When I run the simulation using "ibrav=2" the simulation converges in 4 scf cycles. However, when I attempt to run the simulation using "ibrav = 0" it doesn't converge in 18 scf cycles.

[Pw_forum] diagonalization (ZHEGV*) failed during ph calculation

Dear all, I met an error during ph calculation as follows: %% from cdiaghg : error #49 diagonalization (ZHEGV*) failed %%