Re: [Pw_forum] Installation question

Any idea? Regards, Mahmood On Friday, September 8, 2017, 2:54:20 PM GMT+4:30, Mahmood wrote: Thank you very much. Another question is about the configure options. The following libraries are available on the system ScalapackOpenBLASOpenMPI What is the

[Pw_forum] phonon_S matrix not positive definite

Hi QE users I am doing phonon calculation for NiMn. but except gamma point in any other point, it gives the error "s matrix not positive definite". plz help me because I am struggling with this for weeks. Masoud Rahbar Tarbiat Modares University ___

[Pw_forum] Optimizing structure problem (symmetry )

Dear users i am trying to Optimize chalcopyrite structure of CuGaTe2 material when i run the calculation i found : No symmetry found and the atomic position has changes like Cu  -0.010870370   0.510130497   0.260998772 Cu  -0.016364138   0.016687430   0.014963233 Cu   0.483630499 

[Pw_forum] How to do geometry optimization of a nanocomposites made of three component i.e. two metal nanoparticles with graphene

Dear Users/admin, I need help and guidance for one problem. I want to optimize the geometry and calculate the other things such as DOS, band energy etc of the nanocomposite. The nanocomposite has three component two metal nanoparticles with graphene. After individual optimization how should I

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

Respected Sir, Thank you for your reply. Here I am mentioning the input file which I have used for the calculation. title = CuF , calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .false. ,

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

Please provide an input that can be run Paolo On Fri, Sep 8, 2017 at 2:20 PM, Madhurya Chandel wrote: > Hello users/admin > > I have run the input file on quantum espresso and received an error. > > [f2013877@kosambi Madhurya]$ pw.x < copperferrite.pw.in > >