DFT Simulator

SMAD DFT

Density Functional Theory

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StructureCu

CodeQE

Ecut60 Ry

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Lattice

a (Å)

b (Å)

c (Å)

α°

β°

γ°

Space group

Atomic basis

El	x	y	z

Your saved structures

Built-in presets

Pseudopotentials

Ecutwfc (Ry) ?Wavefunction kinetic energy cutoff. 40–80 Ry for PBE norm-conserving. Higher for pseudopotentials with core holes.60

Ecutrho (Ry) ?Charge density cutoff. NC: 4× ecutwfc. USPP/PAW: up to 12× ecutwfc.480

Smearing σ (Ry)0.020

Smearing type

Occupations

k-mesh (Monkhorst–Pack)

SCF convergence

Mixing β

conv_thr (Ry)

Mixing mode

Spin / magnetism

nspin

tot_mag (μB)

DFT+U

Hubbard U (eV)

0 = disabled. Applied to d-electrons of first TM element.

DFT code

XC functional

Calculation type

Lattice constants (Å)

α°

β°

γ°

Lattice vectors (direct, Å)

xyz a₁ a₂ a₃

Calculation control

Restart mode

Max time (s)

Max steps?nstep: maximum ionic + cell steps before stopping.

Variable cell

Ion optimization

Dynamics

Threshold (Ry/Å)?forc_conv_thr: ionic force convergence threshold.

Cell optimization

Method

Threshold (kbar)?press_conv_thr: stress tensor convergence in kbar.

Target pressure (kbar)

DOF freedom?cell_dofree: constrain which cell degrees of freedom relax.

Verbosity

nstep

HPC Execution

Ready

Idle

Host

Command

Workdir

Cu · 1 atoms · a=3.615Å

Isosurface ↑ Load .cube/.xsf

Isovalue 0.020

Color

−lobe

Opacity 0.65

No volumetric data loaded

Formula

Space group

Fm-3m

Ecutwfc

60 Ry

k-mesh

6×6×6

PBE

Code

Calc

SCF

Atoms/cell

Pseudopotentials

El	PP file	Val. e⁻

Convergence hints

Console

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