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)
|
|
|
|