quantum-espresso/Doc/INPUT_PP.def

input_description -distribution {Quantum Espresso} -package PWscf -program pp.x {

    toc {}

    intro {
      Purpose of pp.x: data analysis and plotting.
    
      The code performs two steps:
      (1) reads the output file produced by pw.x, extract and calculate
          the desired quantity (rho, V, ...)
      (2) writes the desired quantity to file in a suitable format for
          various types of plotting and various plotting programs

      The input data of this program are read from standard input
      or from a file and have the following format:

      NAMELIST &INPUTPP
         containing the variables for step (1), followed by

      NAMELIST &PLOT
         containing the variables for step (2)

      The two steps can be performed independently. In order to perform
      only step (2), leave namelist &inputpp blank. In order to perform
      only step (1), do not specify namelist &plot

      Intermediate results from step 1 can be saved to disk (see
      variable "filplot" in &inputpp) and later read in step 2.
      Since the file with intermediate results is formatted, it
      can be safely transferred to a different machine. This 
      also allows plotting of a linear combination (for instance,
      charge differences) by saving two intermediate files and
      combining them (see variables "weight" and "filepp" in &plot)
    }

    namelist INPUTPP {

	var prefix -type CHARATER {
	    info { 
		prefix of files saved by program pw.x 
	    }
	}
	
	var outdir -type CHARACTER {
	    info { 
		temporary directory where pw.x files resides 
	    }
	}
	
	var filplot -type CHARACTER {
	    info { 
		file "filplot" contains the quantity selected by plot_num 
		(can be saved for further processing)
	    }
	}
	
	var plot_num -type INTEGER {
	    info { 
		selects what is saved in filplot:
		   0=charge
		   1=total potential V_bare+V_H + V_xc
		   2=local ionic potential
		   3=local density of states at e_fermi
		   4=local density of electronic entropy
		   5=STM images
		   6=spin polarization (rho(up)-rho(down))
		   7=|psi|^2
		   8=electron localization function (ELF)
		   9=planar average of all |psi|^2
		   10=integrated local density of states (ILDOS)
                      from emin to emax (emin, emax in eV)
                      if emax is not specified, emax=E_fermi
		   11=the V_bare + V_H potential
		   12=the electric field potential
		   13=the noncollinear magnetization.
	    }
	}

	choose {
	    when -test "plot_num=0" {
		label {
		    Options for total charge (plot_num=0): 
		}
		
		var spin_component -type INTEGER {
		    default 0 
		    info {
			0=total charge (default value),
			1=spin up charge,
			2=spin down charge.
		    }
		}
	    }
	    
	    elsewhen -test "plot_num=1" {
		label {
		    Options for total potential (plot_num=1): 
		}
		
		var spin_component -type INTEGER {
		    default 0 
		    info {
			0=spin averaged potential (default value),
			1=spin up potential,
			2=spin down potential.
		    }
		}
	    }
	
	    elsewhen -test "plot_num=5" {
		label {
		    Options for STM images (plot_num=5): 
		}
		
		var sample_bias -type REAL {
		    info {
			the bias of the sample (Ry) in stm images
		    }
		}
		
		var stm_wfc_matching -type LOGICAL {
		    info {
			if .true. match the wavefunctions to an exponentially 
			          vanishing function
			if .true. specify also (in celldm(1) units): z and dz variables
		    }
		}
		
		if -test "stm_wfc_matching = .true." {
		    var z -type REAL {
			info {
			    height of matching
			}
		    }
		
		    var dz -type REAL {
			info {
			    distance of next stm image calculation
			}
		    }
		}
	    }
	    
	    elsewhen -test "plot_num=7" {
		label { 
		    Options for |psi|^2 (plot_num=7): 
		}
	    
		var kpoint -type INTEGER {
		    info {
			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!)
		    }
		}
		
		var kband -type INTEGER {
		    info { 
			band to be plotted 
		    }
		}
		
		var lsign -type LOGICAL {
		    info {
			if true and k point is Gamma, save |psi|^2 sign(psi)
		    }
		}
		
		var spin_component -type INTEGER {
		    info {
			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
		    }
		}
	    }
	
	    elsewhen -test "plot_num=10" {
		label { 
		    Options for ILDOS (plot_num=10): 
		}
		
		var emin -type REAL {
		    info {
			lower energy boundary (in eV)
		    }
		}
		
		var emax -type REAL {
		    info {
			upper energy boundary (in eV), i.e. compute 
			ILDOS from emin to emax
		    }
		}
		
		var spin_component -type INTEGER {
		    info {
			for LSDA case only: plot the contribution to ILDOS of
			0 = spin-up + spin-down (default)
			1 = spin-up   only
			2 = spin-down only
		    }
		}	    
	    }
	
	    elsewhen -test "plot_num=13" {
		label { 
		    Options for noncollinear magnetization (plot_num=13): 
		} 
		
		var spin_component -type INTEGER {
		    default 0 
		    info {
			0=absolute value (default value)
			1=x component of the magnetization
			2=y component of the magnetization
			3=z component of the magnetization
		    }
		}
	    }
	    
	    message { 
		Unfinished and untested option:
		
		plot_num = 14, 15, 16  polarisation along x, y, z resp.
		epsilon  = macroscopic dielectric constant
	    }
	}
    }
    # END of namelist &INPUTPP


    # namelist PLOT

    namelist PLOT {
	
	var nfile -type INTEGER {
	    default 1 
	    status OPTIONAL 
	    info {
		the number of data files
	    }
	}
	
	group {
	    #label { FOR i = 1, nfile: } 
	    
	    dimension filepp -start 1 -end nfile -type CHARACTER {
		default { filepp(1)=filplot } 
		info {
		    nfile = 1 : file containing the quantity to be plotted
		    nfile > 1 : see "weight"
		}
	    }
	    
	    dimension weight -start 1 -end nfile -type REAL {
		default { weight(1)=1.0 } 
		info {
		    weighing factors: assuming that rho(i) is the quantity
		    read from filepp(i), the quantity that will be plotted is:
		    weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3)+...
		}
	    }	
	    
	    #label {
	    #	END_FOR 
	    #}
	    message {
		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
	    }     
	}
	
	var iflag -type INTEGER {
	    info {
	        0 1D plot of the spherical average
                1 1D plot
                2 2D plot
                3 3D plot
                4 2D polar plot on a sphere
	    }
	}
	
	var output_format -type INTEGER {
	    info {
		(ignored on 1D plot)
                0  format suitable for gnuplot   (1D)
                1  format suitable for contour.x (2D)
                2  format suitable for plotrho   (2D)
                3  format suitable for XCRYSDEN  (1D, 2D, 3D)
                4  format suitable for gOpenMol  (3D)
                   (formatted: convert to unformatted *.plt)
                5  format suitable for XCRYSDEN  (3D)
                6  format as gaussian cube file  (3D)
                   (can be read by many programs)
	    }
	}

	var fileout -type CHARACTER {
	    default { standard output } 
	    info {
		name of the file to which the plot is written
	    }	
	}

	choose {	    
	    when -test "iflag = 0 or 1" {
		label { the following variables are REQUIRED: } 
	    
		dimension e1 -start 1 -end 3 -type REAL {
		    info {
			3D vector which determines the plotting line
		    }
		}
		
		dimension x0 -start 1 -end 3  -type REAL {
		    info {
			3D vector, origin of the line
		    }
		}
		
		message {
		    !!! x0 and e1 are in alat units !!!
		}

		var nx -type INTEGER {
		    info {
			number of points in the line:
			rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
		    }
		}
	    }	    

	    elsewhen -test "iflag = 2" {
		label { the following variables are REQUIRED: } 
	
		dimensiongroup  -start 1 -end 3 -type REAL {
		    dimension e1
		    dimension e2
		    info {
			3D vectors which determine the plotting plane
			(must be orthogonal)
		    }
		}
		
		dimension x0 -start 1 -end 3 -type REAL {
		    info {
			3D vector, origin of the plane
		    }
		}
		
		message {
		    !!! x0, e1, e2 are in alat units !!!
		}

		vargroup -type INTEGER {
		    var nx
		    var ny
		    info {
			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
		    }
		}	    
	    }	    
		
	    elsewhen -test "iflag = 3" {
		label { the following variables are OPTIONAL: } 
		
		dimensiongroup -start 1 -end 3 -type REAL {
		    dimension e1
		    dimension e2
		    dimension e3
		    info {
			3D vectors which determine the plotting parallelepiped
			(if present, must be orthogonal)
		    }
		}
		    
		dimension x0 -start 1 -end 3 -type REAL {
		    info {
			3D vector, origin of the parallelepiped
		    }
		}
		 
		message {
		    !!! x0, e1, e2, e3 are in alat units !!!
		}
   
		vargroup -type INTEGER {
		    var nx
		    var ny
		    var nz 
		    info {
			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)
		    }
		}		
	    }	    

	    elsewhen -test "iflag = 4" {
		label { the following variables are REQUIRED: }
		
		var radius -type REAL {
		    info {
			Radius of the sphere (alat units), centered at (0,0,0)
		    }
		}
		    
		var nx,ny -type INTEGER {
		    info {
			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
		    }
		}				
	    }	
	}
    }
    # END of namelist PLOT
}