[Pw_forum] format control in partialdos.f90

Dear QE developers: When I calculate the pdos using projwfc.x, I get the following results in prefix.pdos_tot - # ik E (eV) dosup(E) dosdw(E) pdosup(E) pdosdw(E) 1 -56.130 0.206E-02 0.206E-02 0.206E-02 0.206E-02 1

[Pw_forum] Fw: Re: Charge accumulation and depletion

I have tried to run pp.x on series and parallel but still getting the same error.___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Electron-phonon coupling for Nickel

Dear QE users, I am running some simple calculations for the phonon life-time in fcc-Nickel due to electron-phonon interaction.(method described here in: http://arxiv.org/abs/cond-mat/0504077) The q grid for phonon part is kept at 6*6*6. The K-point grid is checked with 18*18*18, 24*24*24 and

Re: [Pw_forum] Bulk modulus of triclinic pentacene

On 15.12.2015 15:23, VARSHA RANI wrote: > Dear all, > > I am trying to calculate the bulk modulus of single crystal Pentacene > which has a triclinic unit cell with 72 atoms. Starting from an > optimized structure, with ibrav = 14 (corresponding to triclinc > structure), I performed a series of

Re: [Pw_forum] Segmentation Fault in Subroutine divide_class.f90

Dear Andrea, Thank you for your reply, as per your suggestion, I tried the following atomic positions ATOMIC_POSITIONS crystal Ni 0.000 0.000 0.00 Ni 0.000 0.000 0.50 As 0.333 0.667 0.25 As 0.667 0.333 0.75

[Pw_forum] Bulk modulus of triclinic pentacene

Dear all, I am trying to calculate the bulk modulus of single crystal Pentacene which has a triclinic unit cell with 72 atoms. Starting from an optimized structure, with ibrav = 14 (corresponding to triclinc structure), I performed a series of SCF calculations. I changed one of the lattice

Re: [Pw_forum] Segmentation Fault in Subroutine divide_class.f90

Please add more digits to 1/3 and 2/3. HTH, Andrea On Tue, 2015-12-15 at 16:34 +0530, Surender wrote: > Dear All, > > I am trying to run the following input file using QE-5.1.2 (compiled with > Intel Compilers + Intel MKL + FFTW + OpenMPI) and running on Fedora 17 > (64-bit) > >

[Pw_forum] Segmentation Fault in Subroutine divide_class.f90

Dear All, I am trying to run the following input file using QE-5.1.2 (compiled with Intel Compilers + Intel MKL + FFTW + OpenMPI) and running on Fedora 17 (64-bit) //// prefix='nias' calculation = 'scf' restart_mode='from_scratch'

Re: [Pw_forum] NaN in output of plotband.x

On Monday, December 14, 2015 08:12:38 PM Sohail Ahmad wrote: > Dear QE Users, > I am getting NaN in my output of plotband.x . > I used 240 k points in band.in calculation but the output gives only for 72 > points. > Dear Sohail, this may happen if you have repeated k-points in your list, please

Re: [Pw_forum] Hubbard term U in optical properties

Dear Mulwa Winfred Your question is too vague (which optical properties? what system? a doped crystal? a doped nanoparticle?). There is *very abundant literature* on DFT+U & anatase TiO2, so you should first clarify your ideas before asking. However, remember that here you can generally