Re: [Pw_forum] PW.X list of exit codes

65 is not one of the error codes set by pw.x IIRC. See the header of PW/src/run_pwscf.f90 for other return codes. Paolo On Thu, Dec 17, 2015 at 5:27 AM, Parham Shenavar wrote: > Hello all > > I cannot find the list of exit codes descriptions issued by pw.x program. > For

[Pw_forum] Saw-like E-field

Hello QE users,I have an interface between semiconductor and semi-metallic. The system along z-direction is 30 A in length, I need to apply a saw-like electric field along that direction. So the z-direction enlarged by extra 15 A as vacuum and I added 2Dxy to fix the whole system along the

[Pw_forum] PW.X list of exit codes

Hello all I cannot find the list of exit codes descriptions issued by pw.x program. For example my run was exited with exit code 65 yesterday. Is there documentation on this topic? Thank you Parham ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] (no subject)

what is "error in routine adiaghg(707): problem calculating cholesky"? How it can be resolved? It arises after 7 cycles of relax calculation. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Error in routine read_rho_xml (1): dimensions do not match

Dear all, I am now calculating the DOS of CsPbI3 using espresso-5.2.0 and would like to know the contribution of each atom. I succeeded in the calculation of Pb2+ and I3-, but I failed when I proceeded Cs+ nscf calculation. The error was as written on the title: Error in routine read_rho_xml

Re: [Pw_forum] Error during linking pw.x with fftw3 (conflict with native fftw?)

Thank you for reporting this. I think it was fixed a few days ago in rev. 11881: http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse=%2Ftrunk%2Fespresso%2FFFTXlib%2Ffftw.h=rev=log Paolo On Wed, Dec 16, 2015 at 7:17 PM, Reinaldo Pis Diez < reinaldo.pisd...@gmail.com> wrote: > Dear

[Pw_forum] Error during linking pw.x with fftw3 (conflict with native fftw?)

Dear folks, I'm a new QE user. I've searched the forum archives for similar problems but I was unable to find something useful to me. I'm compiling QE 5.2.1 in a linux cluster running CentOS 6.6 (gcc and gfortran 4.4.7). I've already installed openmpi 1.6.5 and ATLAS 3.8.2 with full Lapack

[Pw_forum] CPMD 2016 workshop announcement

Dear Colleagues, We would like to draw your attention to the CPMD2016 workshop: Car-Parrinello Molecular Dynamics in 2016 May 18-20, 2016 The University of Chicago, Chicago, USA http://www.cpmd2016-conference.org Ab initio or Car-Parrinello Molecular Dynamics (CPMD) has become a widespread

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

Thank you very much. > Sorry it is the 0.866025 in cell parameters that has too few digits. It > should be \sqrt{3}/2. 0.8660254 is sufficient in my PC to find the > correct classes. > > Andrea > > On Tue, 2015-12-15 at 17:19 +0530, Surender wrote: >> Dear Andrea, >> Thank you for your reply, as

Re: [Pw_forum] Bulk modulus of triclinic pentacene

Kondrin, thank you so much for your quick response. But I want to discuss some more things. I need only bulk modulus not shear modulus. Instead I need deformation potential also. So your suggestion of calculating the bulk modulus from the energy difference between the optimized structure at normal

Re: [Pw_forum] format control in partialdos.f90

Thank you for reporting this. It is already fixed in the current development version (and soon-to-be-released stable version) Paolo On Wed, Dec 16, 2015 at 8:52 AM, hushujun wrote: > Dear QE developers: > > When I calculate the pdos using projwfc.x, I get the following