Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

Alberto, thanks for the pointer to gibbs2. I've heard anecdotally about the package, and I will now indeed have a look. -Paul -Original Message- From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Alberto Otero de la Roza Sent: Thursday, November 27, 2014

Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

Alex, thanks for your quick and wise response! I did a cursory pass through of the source code, matdyn.f90 and lambda.f90, used in QHA (matdyn) and the general phonon packages within QE, and didn't find any obvious uses of floating point loop variables. Frankly, I can't imagine why such

Re: [Pw_forum] Help with QE compilation

Elliot, try the following simple way to configure ./configure --enable-parallel --disable-openmp --without-scalapack make all Every time you run using 4 MPI you should set "-ndiag 4" as parameter of pw.x (or cp.x or other executables). "make install" & "--prefix" do not work perfectly in

Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

Hi Paul, > 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 resulting

[Pw_forum] problem in vc-relax/ relax

Dear all, I am trying to optimize a structure I am working on. Firstly, I try to find what is the lattice constant that gives the minimum energy. When this value is used and an scf calculation is performed, The pressure is not exactly zero ( ~ - 2.45 Kbars) and the forces on individual atoms

Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

On Wed, Nov 26, 2014 at 11:27 PM, W2AGZ wrote: > 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

[Pw_forum] No space left on device

Dear users and owners of wannier90. To plot the wannier functions is necessary to obtain the UNK archives. Someone of yours know if is possible to reduce the size of the archive UNK? I used 4 pools in pw2wannier90.x The last message in my calculation was: forrtl: No space left on device

[Pw_forum] Fwd: [Wannier] Incompatibility between Wannier Functions and Hamiltonian

Hi everyone. I solved my problem. I made the calculation one more time, but in this case firstly I calculate the wannier functions, only the wannier functions. After that I changed the keys in order to calculate the bands and the hamiltonian, only the bands an the hamiltonian (Here I extracted

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

Thank you for reporting this. There was actually a problem with rounding errors in the search of point group symmetry. Now I corrected the bug in the SVN version. Andrea On Wed, 2014-11-26 at 17:27 -0500, Lin, Yangzheng wrote: > Thanks Paolo, I got another solution too by modifying the lattice

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

Dear Pablo > 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 total energy of > my system is about 34 ry. The question is: Shall i used a energy > cutoff of 300.0 ry or so? You still have a vague

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

Dear Gisela, I have not implemented BLYP + PAW + spin. It is simple but not completely straightforward as it has a few more terms than most functionals. I can do it, it won't take long, but I cannot test it. If you agree to properly test it, I'll send you the file when it is done. kind regards

Re: [Pw_forum] xcrysden shows only primitive structure for output of QE

On Sat, 2014-11-22 at 20:40 -0800, James Lee wrote: > Hi > When I use ibrav=0 and conventional cell coordinates, xcrysden shows > conventional cell for vc-relax > output, and everything is ok. When ibrav=0, xcrysden shows the lattice as specified by CELL_PARAMETERS ... > when I use ibrav=2,

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

On Wed, 2014-11-26 at 17:27 -0500, Lin, Yangzheng wrote: > Thanks Paolo, I got another solution too by modifying the lattice > parameters a little bit to, > > CELL_PARAMETERS (alat= 1.) unrelated to your problem: The code can in principle work with any value of the lattice parameter,