Re: [QE-users] Error in scf calculation of large number of atoms

Dear Pooja, Inspite of multiplying the lattice constant by 2, I get the same error. You have to think about what ibrav=2 means and then which supercell you obtain by the procedure you described in xcrysden. A small hint try googling: primitive vs conventional fcc crystal unit cell, for

Re: [QE-users] Error in scf calculation of large number of atoms

Inspite of multiplying the lattice constant by 2, I get the same error. On Thu, 4 Mar 2021, 7:00 pm 박민규, wrote: > Dear Pooja, > > Try to check your structure again. > It does not look like a supercell, > because you did not change the lattice constant accordingly. > > Best, >

Re: [QE-users] Error in scf calculation of large number of atoms

Dear Pooja, Try to check your structure again. It does not look like a supercell, because you did not change the lattice constant accordingly. Best, == Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu,

Re: [QE-users] error in applying magnetic properties of ferrite based materials

It was a spelling error in typing my message. as what you mentioned I set that, noncolin= true and I had that problem as I mentioned. best, Mahsa On Thu, Mar 4, 2021, 4:04 PM 박민규 wrote: > Dear Mahsa, > > Try to set noncolin = .true. > > Best, >

Re: [QE-users] error in applying magnetic properties of ferrite based materials

Dear Mahsa, Try to set noncolin = .true. Best, == Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea minkyup...@ulsan.ac.kr +82-52-259-1473

[QE-users] error in applying magnetic properties of ferrite based materials

Hi I am trying to simulate a magnetic system which is based on ferrite with Quantum Espresso. As the first step, I tried to run ''vc-relax'' input file for monitoring the changes of cell_parameters after running ''relax calculation''. As the fact that my structure is an antiferromagnetic

Re: [QE-users] Error in scf calculation of large number of atoms

All details are in input files. How do I solve this problem? On Thu, Mar 4, 2021 at 2:44 PM sally issa wrote: > I have the same calcul with 128 atoms, sometimes it appears this error but > I change the K mesh or the periodic condition are not good one. > What you use for k point? > > On 4 Mar

Re: [QE-users] Error in scf calculation of large number of atoms

I have the same calcul with 128 atoms, sometimes it appears this error but I change the K mesh or the periodic condition are not good one. What you use for k point? On 4 Mar 2021, at 09:57, Pooja Vyas wrote:  Dear users, I have an input script (scf1.in attached below) of CaO

[QE-users] Error in scf calculation of large number of atoms

Dear users, I have an input script (scf1.in attached below) of CaO with 2 atoms. It runs fine for scf calculation. I want to compute the energy of CaO with 64 atoms. So I opened scf1.in file in XCrysden so it displayed 27 atoms and then I followed the below steps: 1) Display->Unit of repetition ->