[Pw_forum] Fwd: Calculation of Conductance-quantum espresso

Hi all, Sorry, I could not get any reply, so I am forwarding it. Can some one give some idea regarding calculation of I-V characteristics (current-voltage) in quantum espresso. Thanks & Regards, Mohan -- Forwarded message -- From: Mohan maruthi sena

Re: [Pw_forum] Computer cluster Parallel run:-Reg

Dear Suresh I faced the same problem. to deal with this, please uninstall mpi(if you use it) and install older version. then configure and makeall espresso again for this. 2015-08-11 16:58 GMT+03:00 Axel Kohlmeyer : > On Tue, Aug 11, 2015 at 7:01 AM, Suresh A

Re: [Pw_forum] requesting references for dielectric constant

Dear Sir, Thank you very much for your kind reply. On Tue, Aug 11, 2015 at 3:47 PM, stefano de gironcoli wrote: > the dielectric constant computed by phonon is the static (high-frequency) > dielectric constant of the system (also referred as \epsilon_\infty in the >

Re: [Pw_forum] Computer cluster Parallel run:-Reg

On Tue, Aug 11, 2015 at 7:01 AM, Suresh A wrote: > Respected Sir/Friends, > I have formed a PC beowulf cluster (X86_64 old PC's made > on 2007) and installed quantum espresso-5.2.0 in it. Now the cluster is > running very slowly than the single core

Re: [Pw_forum] Computer cluster Parallel run:-Reg

Hi Suresh I'm new to Quantum_Espresso, but how many processes you specify when running the command (the "-procs" option with "poe", the "-n or -np" with "mpirun/mpiexec")? How many cores does your cluster support? Because I don't think the "-ni and -nk" options will distribute the processes by

[Pw_forum] Computer cluster Parallel run:-Reg

Respected Sir/Friends, I have formed a PC beowulf cluster (X86_64 old PC's made on 2007) and installed quantum espresso-5.2.0 in it. Now the cluster is running very slowly than the single core i5 processor, DDR3 RAM with 1600MHZ speed. The following is my observation in single

Re: [Pw_forum] requesting references for dielectric constant

the dielectric constant computed by phonon is the static (high-frequency) dielectric constant of the system (also referred as \epsilon_\infty in the literature). One need to combine it with phonon results in order to compute \epsilon_0, the real static dielectric constant including also ionic

[Pw_forum] requesting references for dielectric constant

Dear Researchers, I apologize that this might not be related to the code, but it would be very kind of you to help me in this regard. I was wondering what is the difference between the dielectric constant calculated from epsilon.x and the dielectric constant calculated from ph.x ? Is it like that

[Pw_forum] phonon on grid calculation in windows:

Dear Researchers, I am trying to calculate phonon on Grid in windows. After completing the scf calculation, when calculating the ph.x my input file is: Phonons for GO tr2_ph = 1.0d-14, prefix = 'GO', ldisp = .true., nq1 = 4, nq2 = 4, nq3 = 1 start_q = 1, last_q = 1, amass(1)

[Pw_forum] what should be the max errors for neb.x

Dear NEB Developers, I am calculating the activation energy for forward and backward reaction of "butadiene with ethylene" I know the code searches for the MEP and reports forces perpendicular to the path. In ideal situation, the errors should be zero, i.e. no forces perpendicular to path.