Input File Description

Options for total charge (plot_num=0): spin_component INTEGER Default: 0 0=total charge (default value), 1=spin up charge, 2=spin down charge. [Back to Top]

Options for total potential (plot_num=1): spin_component INTEGER Default: 0 0=spin averaged potential (default value), 1=spin up potential, 2=spin down potential. [Back to Top]

Options for STM images (plot_num=5): sample_bias REAL the bias of the sample (Ry) in stm images [Back to Top] stm_wfc_matching LOGICAL if .true. match the wavefunctions to an exponentially vanishing function if .true. specify also (in celldm(1) units): z and dz variables [Back to Top] IF stm_wfc_matching = .true. : z REAL height of matching [Back to Top] dz REAL distance of next stm image calculation [Back to Top]

Options for |psi|^2 (plot_num=7): kpoint INTEGER Unpolarized and noncollinear case: k-point to be plotted LSDA: k-point and spin polarization to be plotted (spin-up and spin-down correspond to different k-points!) [Back to Top] kband INTEGER band to be plotted [Back to Top] lsign LOGICAL if true and k point is Gamma, save |psi|^2 sign(psi) [Back to Top] spin_component INTEGER Noncollinear case only: plot the contribution of the given state to the charge or to the magnetization along the direction indicated by spin_component: 0 = charge (default), 1 = x, 2 = y, 3 = z. Ignored in unpolarized or LSDA case [Back to Top]

Options for ILDOS (plot_num=10): emin REAL lower energy boundary (in eV) [Back to Top] emax REAL upper energy boundary (in eV), i.e. compute ILDOS from emin to emax [Back to Top] spin_component INTEGER for LSDA case only: plot the contribution to ILDOS of 0 = spin-up + spin-down (default) 1 = spin-up only 2 = spin-down only [Back to Top]

Options for noncollinear magnetization (plot_num=13): spin_component INTEGER Default: 0 0=absolute value (default value) 1=x component of the magnetization 2=y component of the magnetization 3=z component of the magnetization [Back to Top]

BEWARE: atomic coordinates are read from the first file;
if their number is different for different files,
the first file must have the largest number of atoms
         

the following variables are REQUIRED: e1(i), i=1,3 REAL 3D vector which determines the plotting line [Back to Top] x0(i), i=1,3 REAL 3D vector, origin of the line [Back to Top] !!! x0 and e1 are in alat units !!! nx INTEGER number of points in the line: rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx [Back to Top]

the following variables are REQUIRED: e1(i), e2(i), i=1,3 REAL 3D vectors which determine the plotting plane (must be orthogonal) [Back to Top] x0(i), i=1,3 REAL 3D vector, origin of the plane [Back to Top] !!! x0, e1, e2 are in alat units !!! nx, ny INTEGER Number of points in the plane: rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1) + e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny [Back to Top]

the following variables are OPTIONAL: e1(i), e2(i), e3(i), i=1,3 REAL 3D vectors which determine the plotting parallelepiped (if present, must be orthogonal) [Back to Top] x0(i), i=1,3 REAL 3D vector, origin of the parallelepiped [Back to Top] !!! x0, e1, e2, e3 are in alat units !!! nx, ny, nz INTEGER Number of points in the parallelepiped: rho(i,j,k) = rho( x0 + e1 * (i-1)/nx + e2 * (j-1)/ny + e3 * (k-1)/nz ), i = 1, nx ; j = 1, ny ; k = 1, nz - If output_format = 3 (XCRYSDEN), the above variables are used to determine the grid to plot. - If output_format = 5 (XCRYSDEN), the above variables are ignored, the entire FFT grid is written in the XCRYSDEN format - works for any crystal axis (VERY FAST) - If e1, e2, e3, x0 are present, e1 e2 e3 are parallel to xyz and parallel to crystal axis, a subset of the FFT grid that approximately covers the parallelepiped defined by e1, e2, e3, x0, is written (presently only if output_format = 4, i.e. gopenmol format) - works only if the crystal axis are parallel to xyz - Otherwise, the required 3D grid is generated from the Fourier components (may be VERY slow) [Back to Top]

the following variables are REQUIRED: radius REAL Radius of the sphere (alat units), centered at (0,0,0) [Back to Top] nx, ny INTEGER Number of points in the polar plane: phi(i) = 2 pi * (i - 1)/(nx-1), i=1, nx theta(j) = pi * (j - 1)/(ny-1), j=1, ny [Back to Top]