Re: [Pw_forum] vdW-DFT calculations

enerated using 'generate_vdW_kernel_table.x'. With Regards, Piyush Kumar IIT Kanpur, India On Sat, Feb 6, 2016 at 2:09 AM, Muhammad Adnan Saqlain < adnansaql...@gmail.com> wrote: > Dear all > Can any one guide me on how to do DFT-D (vander Wall correction) > calculations? What else i nee

Re: [Pw_forum] Segmentaion fault and cell parameters

between periodic images. Maybe you can try increasing your cell parameter in z direction, say 10 Angstorm would be suffiecient, if it is only one atomic layer thick in z direction. With regards, Piyush Kumar, M.Tech. Student Indian Institute of Technology (IIT) Kanpur India On Wed, Aug 26, 2015 at 2

[Pw_forum] Surface Passivation in slabs of III-V material using pseudo hydrogen

0 0.757709 H 0.25 0.00 0.281966 H 0.747778 0.00 0.281966 CELL_PARAMETERS 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 8.911321 K_POINTS crystal_b 3 0.5 0.0 0.0 30 0.0 0.0 0.0 30 0.5 0.5 0.0 1 I am also attaching my bandstructure. Thanking you, Piy

Re: [Pw_forum] Error in compiling QE with libxc

Thanks a lot, I tried specifying the library in LD_LIBS as LD_LIBS = /home/piyukr/Software/libxc-2.1.2/lib/libxc.a and its working now. On Wed, Aug 19, 2015 at 7:52 PM, Ari P Seitsonen wrote: > > Dear Piyush Kumar, > > Why do you try to modify 'MODFLAGS', not 'L

Re: [Pw_forum] Error in compiling QE with libxc

*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 > > > On Wed, 19 Aug 2015, Piyush Kum

[Pw_forum] Error in compiling QE with libxc

_f90_mgga_exc_vxc_' /home/piyukr/espresso-5.1.2/flib/metagga.f90:1431: undefined reference to `xc_f90_func_end_' make[2]: *** [pw.x] Error 1 make[2]: Leaving directory `/home/piyukr/espresso-5.1.2/PW/src' make[1]: *** [pw] Error 1 make[1]: Leaving dir

Re: [Pw_forum] segmentation fault

Practical Introduction" by David Sholl, Janice A Steckel to get the idea of convergence with cut off energy and K point grid. Also, if you are new you should probably start with a smaller system (less than 10 atoms) because computational time almost goes like n^3 with no of atoms in the syste

[Pw_forum] Regarding band structure calculation using hybrid functionals

Dear All, I am trying to calculate band structure of phosphorene using hybrid functional (hse). But I am getting the error "hybrid XC not allowed in non-scf calculations". Is there any way to calculate band structure using hybrid functionals? Piyush Kumar M. Tech. Student IIT Kan