Input File Description

Program: gipaw.x / / Quantum Espresso

TABLE OF CONTENTS

INTRODUCTION

&INPUTGIPAW

job | prefix | tmp_dir | conv_threshold | isolve | q_gipaw | iverbosity | filcurr | filfield | read_recon_in_paratec_fmt | file_reconstruction | use_nmr_macroscopic_shape | nmr_macroscopic_shape(3,3) | spline_ps

INTRODUCTION

Structure of the input data:
============================

   &INPUTGIPAW
     ...
   /
   

Namelist: INPUTGIPAW

job CHARACTER
Default: 'nmr'
select calculation to perform. The possible values are:

'f-sum'        check the f-sum rule
'nmr'          compute the magnetic suscept. and NMR chemical shifts
'g_tensor'     compute the EPR g-tensor
'efg'          compute the electric field gradients at the nuclei
         
prefix CHARACTER
Default: 'prefix'
prefix of files saved by program pw.x
         
tmp_dir CHARACTER
Default: './scratch/'
temporary directory where pw.x files resides
         
conv_threshold REAL
Default: 1.d-14
convergence threshold for the diagonalization and for the Green's
function solver
         
isolve INTEGER
Default: 0
diagonalization method:

   0 = Davidson
   1 = CG
         
q_gipaw REAL
Default: 0.01
small vector for long wavelength linear response
         
iverbosity INTEGER
Default: 0
if iverbosity > 0 print more information in output
         
filcurr CHARACTER
Default: ''
for saving the induced current (valence only)
         
filfield CHARACTER
Default: ''
for saving the induced magnetic field (valence only)
         
read_recon_in_paratec_fmt LOGICAL
Default: .FALSE.
for reading reconstruction data from Paratec converted
pseudopotentials
         
file_reconstruction(i), i=1,ntyp CHARACTER
for each pseudopotential, the file name with reconstruction data
         
use_nmr_macroscopic_shape LOGICAL
correct the chemical shift by taking into account the macroscopic
shape of the sample
         
nmr_macroscopic_shape(3,3) REAL
Default: 2/3
tensor for the macroscopic shape correction
         
spline_ps LOGICAL
Default: .TRUE.
interpolate pseudopotentials with cubic splines (better accuracy
of the chemical shifts)
         
This file has been created by helpdoc utility.