Re: [QE-users] Forces are oscillating for P

Bhamu, Set the input parameters trust_radius_min and trust_radius_ini to values smaller than default. If this does not solve the problem, increase ecutrho. Eduardo Menendez Proupin -- I assume that you know enough never to evaluate a polynomial this way:

Re: [QE-users] Forces are oscillating for P

A gentle reminder. Regards Bhamu On Tue, Aug 3, 2021, 8:12 PM Dr. K. C. Bhamu wrote: > Dear QE Users, > I am trying to run phosphorus with QE_6.4 but the forces are > oscillating between two values as shown below: > scf.in.out: Total force = 0.008737 Total SCF correction = >

Re: [QE-users] No plane waves found: running on too many processors?

Seems like symmetric partitioning of the basis set leaves no plane waves for some processors. You can just raise the cutoff. On Wed, Aug 4, 2021 at 12:04 AM SYED ZAIN MEHMOOD wrote: > I was vc-relaxing a bulk structure of a Rare Earth element "Gd" and it was > taking so long for *48

[QE-users] Band Structure of Armchair CNT

Hello, I have calculated the band structure of (9,9) CNT by defining it as a tetragonal crystal in reciprocal space. I found that only the Gamma-Z is significant while the other paths such as gamma-X-M-..so on are showing flat bands. Is this normal? Thank you. Regards, Alvanh Alem G. Pido MS

[QE-users] Calculate the phonon of the same structure with different input form

Dear all, I calculate the phonon of the same structure with different input form first is " ATOMIC_POSITIONS crystal C0.00 0.00 0.00 C -0.25 0.75 -0.25 CELL_PARAMETERS angstrom -1.7575165746

[QE-users] Calculate the phonon with breakdown with "from read_scf : error # 1 Reading PAW becsum"

Dear all, I want to calculate the phonon with different pseudo potential, and the pseudo potential C_3.98148.UPF is ok but the pseudo potential C.pbesol-n-kjpaw_psl.1.0.0.UPF is breakdown with the information " from read_scf : error # 1 Reading PAW becsum " all the input