[Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells

Dear all, I wonder whether applying finite homogeneous electric field in PWscf supports: (1) USPP (2) PAW PP (3) Non-orthorhombic cells Thank you, Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] Running ph on Windows

Dear All I am running QE Windows-64 bit version. I have no problem with running pw.x However, ph.x gives error. Here is the input file and the errors: Electron-phonon coefficients for Al tr2_ph=1.0d-10, prefix='al', fildvscf='aldv', amass(1)=26.98, fildyn='al.dyn', elph=.true.,

Re: [Pw_forum] Basis sets (plane wave)

Getting the expansion coefficients isn’t very difficult. I found the easiest way for me was to use pw_export.x and then look at the resulting xml file. If you dig through the pw_export.x code you can work out how to access them more directly. Robert Hembree Quantum Theory Project From:

Re: [Pw_forum] Basis sets (plane wave)

Dear Axel, Thanks for reply. You are right. So I should search for the expansion coefficients in the output file, right? How can I find them in the output file? On Tue, Dec 30, 2014 at 8:57 AM, Axel Kohlmeyer wrote: > > On Dec 30, 2014 5:54 AM, "Sadegh Ghaderzadeh"

Re: [Pw_forum] QE-GPU compiling

Dear Filippo, The graphic card driver (NVIDIA) had been installed. Then I followed these steps to install CUDA: chmod +x ./NVIDIA_CUDA_Toolkit_2.0_rhel5.1_x86_64.run* su -c './NVIDIA_CUDA_Toolkit_2.0_rhel5.1_x86_64.run*' Now, there is a CUDA folder under /user/local , containing: bin doc

Re: [Pw_forum] Basis sets (plane wave)

On Dec 30, 2014 5:54 AM, "Sadegh Ghaderzadeh" wrote: > > Dear QE users, > > I have a simple question. How can I find the file(s) containing basis sets (plane waves)? I mean, where is the file in the installation directory? There is/are no such file(s). There is no need.

[Pw_forum] Basis sets (plane wave)

Dear QE users, I have a simple question. How can I find the file(s) containing basis sets (plane waves)? I mean, where is the file in the installation directory? Thank in advance Sadegh Ghaderzadeh ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] How does PDOS projection define xyz directions

Dear QE Users, I'm confused about how the projwfc.x does the projection to produce PDOS plots. I'm running the calculations of bulk magnetite Fe3O4. It has two ways to set up the structure: cubic (ibrav = 1, with 56 atoms) cell and hexagonal (ibrav = 4, with 42 atoms) cell. I did PDOS

Re: [Pw_forum] QE-GPU compiling

Dear Mohamad, did you have CUDA installed under /usr/local or /lib64 ? Anyway, libcuda*.so are not found in LD_LIBRARY_PATH, be sure you pass the right location where you installed the CUDA SDK. HTH Cheers, F > On Dec 29, 2014, at 11:18 AM, Mohamad Moadeli >

[Pw_forum] QE-GPU compiling

Dear all, I am trying to compile QE-GPU (5.0.2). Here is the make.sys file: # make.sys. Generated from make.sys.in by configure. # compilation rules .SUFFIXES : .SUFFIXES : .o .c