Input File Description

Program: westpp.x / West / Quantum Espresso

TABLE OF CONTENTS

INTRODUCTION

&INPUT_WEST

qe_prefix | west_prefix | outdir

&WSTAT_CONTROL

wstat_calculation | n_pdep_eigen | n_pdep_times | n_pdep_maxiter | n_dfpt_maxiter | n_pdep_read_from_file | trev_pdep | trev_pdep_rel | tr2_dfpt | l_minimize_exx_if_active | l_kinetic_only | l_use_ecutrho

&WESTPP_CONTROL

westpp_calculation | westpp_range | westpp_format | westpp_sign | westpp_n_pdep_eigen_to_use | westpp_r0 | westpp_nr | westpp_rmax | westpp_epsinfty

INTRODUCTION

Typical run:
===============================================================================

export MPI_TASKS=12
export NIMAGE=2

mpirun -n $MPI_TASKS westpp.x -nimage $NIMAGE -i westpp.in > westpp.out


Structure of the input data (westpp.in):
===============================================================================

{
   "input_west": {
      "qe_prefix": "pwscf",
      "west_prefix": "west",
      "outdir": "./"
   },
   "wstat_control": {
      "wstat_calculation": "S",
      "n_pdep_eigen": 10
   },
   "westpp_control": {
      "westpp_calculation": "S",
      "westpp_n_pdep_eigen_to_use" : 50,
      "westpp_range" : [1,4]
   }
}




   

Namelist: &INPUT_WEST

qe_prefix CHARACTER
Default: 'pwscf'
Status: REQUIRED
 Prefix prepended to the QuantumEspresso save folder.
         
west_prefix CHARACTER
Default: 'west'
Status: REQUIRED
 Prefix prepended to the WEST save and restart folders.
         
outdir CHARACTER
Default: Value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise
Status: REQUIRED
 Input, temporary, output files are found in this directory.
         

Namelist: &WSTAT_CONTROL

wstat_calculation CHARACTER
Default: 'S'
Status: REQUIRED
 Available options are:
            
'S' :
 Start from scratch.
            
'R' :
 Restart from an interrupted run. You should restart with the
same number of cores.
            
n_pdep_eigen INTEGER
Default: '4'
Status: REQUIRED
 Number of PDEP eigenpotentials.
         
n_pdep_times INTEGER
Default: 4
Status: OPTIONAL
 Maximum dimension of the search space = n_pdep_eigen * n_pdep_times.
         
n_pdep_maxiter INTEGER
Default: 100
Status: OPTIONAL
 Maximum number of iterations in PDEP.
         
n_dfpt_maxiter INTEGER
Default: 250
Status: OPTIONAL
 Maximum number of iterations in DFPT.
         
n_pdep_read_from_file INTEGER
Default: 0
Status: OPTIONAL
 Number of PDEP eigenpotentials that can be read from file.
         
trev_pdep REAL
Default: 1.D-3
Status: OPTIONAL
 Absolute convergence threshold in the PDEP eigenvalues.
         
trev_pdep_rel REAL
Default: 1.D-1
Status: OPTIONAL
 Relative convergence threshold in the PDEP eigenvalues.
         
tr2_dfpt REAL
Default: 1.D-12
Status: OPTIONAL
 Convergence threshold in DFPT. Note that in the first PDEP iterations
a reduced threshold for DFPT could be used by the code in order to speed up the computation.
         
l_minimize_exx_if_active LOGICAL
Default: .FALSE.
Status: OPTIONAL
 If (.TRUE.), then the exx term in the Hamiltonian is reduced as much as possible.
         
l_kinetic_only LOGICAL
Default: .FALSE.
Status: OPTIONAL
 If (.TRUE.), then only the kinetic term in the Hamiltonian is kept.
         
l_use_ecutrho LOGICAL
Default: .FALSE.
Status: OPTIONAL
 If (.TRUE.), then the eigenpotentials are represented with ecutrho instead of ecutwfc.
         

Namelist: &WESTPP_CONTROL

westpp_calculation CHARACTER
Default: 'R'
Status: REQUIRED
 Available options are:
            
'R' :
 Output rho, the electronic density.
            
'W' :
 Output the electronic wavefunctions.
            
'E' :
 Output the eigenpotentials.
            
'S' :
 Output the screened exchange constant.
            
westpp_range(i), i=1,2 INTEGER
Default: 1,2
Status: OPTIONAL
 Range for W, E, and S run.
         
westpp_format CHARACTER
Default: 'C'
Status: OPTIONAL
 Available options for the output fortmat are:
            
'c' :
 Cube.
            
'x' :
 Planar avarge yz.
            
'y' :
 Planar avarge xz.
            
'z' :
 Planar avarge xy.
            
's' :
 Spherical average.
            
westpp_sign LOGICAL
Default: .FALSE.
Status: OPTIONAL
 IF (.TRUE.), then the sign of the wavefunction/eigenpotential is kept in the output file.
         
westpp_n_pdep_eigen_to_use INTEGER
Default: 1
Status: OPTIONAL
 Number PDEP eigenpotentials to read/use.
         
westpp_r0(i), i=1,3 REAL
Default: (/ 0.D0, 0.D0, 0.D0 /) a.u.
Status: OPTIONAL
 Position of the center (in a.u.) for spherical average plot.
         
westpp_nr INTEGER
Default: 100
Status: OPTIONAL
 Number of points in the spherical average plot.
         
westpp_rmax REAL
Default: 1.D0 a.u.
Status: OPTIONAL
 Max radius for the spherical average plot.
         
westpp_epsinfty REAL
Default: 1.D0
Status: OPTIONAL
 Macroscopic dielectric constant for the S run.
         
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