Hi Everyone,
I'm currently doing a ferromagnetic spin polarized band structure
calculation for Co3Sn2S2. When trying to plot the bands, I receive
this error
The bands code with constrained magnetization has not been tested
Is there anyway that I can plot the bands for each spin separately as
a w
Dear Stephen Zhang
crystal_b for positions is meaningless, it is used only for specifying
K-POINTS paths in band structure calculations, that's why the program
gets confused and uses Bohrs.
Please have a look to the documentation here
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm10
Hi Everyone,
I am currently running relaxation computations with quantum Espresso,
and I am unsure what the units are for the {crystal_b} configuration
when determining the positions of the atoms, below is my input. I am
assuming that celldm(1) is in angstrom, however on xcrysden, it says
that the
Hello,I'm trying to relax a supercell of Mn-doped SnS2 containing 150 atoms, it's not converging after many cycles.Could anyone help to figure out the origin of this issue.I would appreciate any help or comment about the input fileAfter 19 scf cycles the total force like this:Total force = 0.14
Hi Coralie,
Could you attach the output file? To see the forces and the geometry after
the first move. Also, the pseudopotential could be useful to someone can
run your input.
Your parameters are good, for paw pseudopotentials 50 Ry is an standart.
One thing you could change is the beta factor and
Dear sir,
I want to calculate electrical,Optical etc properties using winmostar user
interface software of QE.I also want to know about Nwchem.
Please help me and provide if there are any web channel or websites which
elaborating every procedure of winmostar software in a descriptives manner.
P
