[Pw_forum] HSE with USPP

0.914274 0.002447 P 0.00 0.585727 0.002447 P 0.00 0.414273 0.167618 P 0.50 0.085726 0.167617 ---- - Best,

Re: [Pw_forum] HSE with USPP

Thanks, it works. Best, Xiaoming Wang IAMDN, Rutgers From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Paolo Giannozzi Sent: Friday, July 3, 2015 8:41 AM To: PWSCF Forum Subject: Re: [Pw_forum] HSE with USPP There is actually a stupid bug in the

[Pw_forum] tb09 functional with libxc

Hi, Did anyone successfully compile qe-5.3.0 with libxc? I am trying to using the tb09 functional which needs libxc library. I installed libxc-2.2.2 and compiled qe by modified the make.sys by the following two lines: DFLAGS = -D_LIBXC -D__INTEL -D__FFTW3 -D__MPI -D__PARA $(MANUAL_DFL

Re: [Pw_forum] tb09 functional with libxc

with libxc On Monday, 11 April 2016 18:07:48 CEST Xiaoming Wang wrote: > DFLAGS = -D_LIBXC -D__INTEL -D__FFTW3 -D__MPI -D__PARA I think you need two underscores before LIBXC in DFLAGS, i.e. DFLAGS = -D__LIBXC -D__INTEL -D__FFTW3 -D__MPI -D__PARA (spot the difference!) hth --