wannier-developers · giovannipizzi · Dec 11, 2018 · Nov 27, 2018 · Nov 27, 2018 · Nov 27, 2018
diff --git a/CHANGE.log b/CHANGE.log
@@ -4,13 +4,7 @@
 
 	The Maximally-Localised Generalised Wannier Functions Code
 
-* adapted the subroutine hamiltonian_write_rmn in file hamiltonian.f90
-  to produce the same results as in hamiltonian_write_tb.
-
-* bug fix in kslice.F90 & example17 (change to floor division in the python 
-  scripts for plotting Fermi lines), minor bug fix in example18 & tutorial
-
-v2.x.y (DATE)
+v3.0.0 (18th December 2018)
 * G0W0 interface implemented (A. Marrazzo (EPFL, CH) and S. Tsirkin (DIPC, Spain)).
   Added two utilities (gw2wannier90.py and k_mapper.py) and example 23 on
   G0W0 bands interpolation with Yambo.
@@ -24,6 +18,12 @@ v2.x.y (DATE)
   on the shift-current calculation in Gallium Arsenide.  
   (J. Ibañez-Azpiroz (CFM, Spain) and S. Tsirkin (CFM, Spain),
    see J. Ibañez-Azpiroz, S. S. Tsirkin and I. Souza, arXiv:1804.04030 (2018) )
+* adapted the subroutine hamiltonian_write_rmn in file hamiltonian.f90
+  to produce the same results as in hamiltonian_write_tb.
+* bug fix in kslice.F90 & example17 (change to floor division in the python 
+  scripts for plotting Fermi lines), minor bug fix in example18 & tutorial
+* Changed some defaults (in particular, `use_ws_distance` now is set to `.true.` by default, `search_shells` is now set to 36 by default).
+
 
 v2.1.0 (13th January 2017)
 * Implementation of the symmetry-adapted Wannier functions

diff --git a/doc/user_guide/geninterp.tex b/doc/user_guide/geninterp.tex
@@ -13,11 +13,6 @@ \chapter{Generic Band interpolation}\label{ch:geninterp}
 of this file is
 described below. 
 
-Note also that you might want to activate the flag 
-{\tt use\_ws\_distance=.true.}
-to improve the interpolation results. For an explanation, see 
-Chapter~\ref{chap:interpolation}.
-
 \section{Files}
 \subsection{{\tt seedname\_geninterp.kpt}}
 INPUT. Read by \postw\ if {\tt geninterp} is \verb#true#. 

diff --git a/doc/user_guide/interpolation.tex b/doc/user_guide/interpolation.tex
@@ -2,7 +2,8 @@
 \chapter{\label{chap:interpolation}Some notes on the interpolation}
 
 In \wannier{} v.2.1, a new flag {\tt use\_ws\_distance} has been 
-introduced. Setting it to {\tt .false.} reproduces the 
+introduced (and it is set to {\tt .true.} by default since
+version v3.0). Setting it to {\tt .false.} reproduces the 
 ``standard'' behavior of \wannier{} in v.2.0.1 and earlier,
 while setting it to {\tt .true.} changes the interpolation method
 as described below. In general, this allows a smoother interpolation,

diff --git a/doc/user_guide/parameters.tex b/doc/user_guide/parameters.tex
@@ -1,4 +1,4 @@
-%!TEX root=./user_guide.tex
+se%!TEX root=./user_guide.tex
 \chapter{Parameters}\label{chap:parameters}
 
 \section{Usage}
@@ -581,7 +581,7 @@ \subsection{Shells}
 Eq.~\ref{eq:B1}. Larger values than the default may be required in special
 cases e.g. for very long thin unit cells.
 
-The default value is 12.
+The default value is 36.
 
 \subsection[skip\_B1\_tests]{\tt logical :: skip\_B1\_tests}
 
@@ -675,8 +675,8 @@ \section{Job Control}
 
 \subsection[iprint]{\tt integer :: iprint}
 
-This indicates the level of verbosity of the output from 0,
-the bare minimum, to 3, which corresponds to full debugging output.
+This indicates the level of verbosity of the output from 0 (``low''),
+the bare minimum, to 3 (``high''), which corresponds to full debugging output.
 
 The default value is 1.
 
@@ -1686,7 +1686,7 @@ \section{Post-Processing}
 
 If {\tt false} the code puts all the WF in the home cell, only possible choice until wannier90 v2.0.1.
 
-The default value is {\tt false}. Introduced in v2.1.
+The default value is {\tt true} (default changed since v.3.0). Introduced in v2.1.
 
 \subsection[ws\_distance\_tol]{\tt real(kind=dp) :: ws\_distance\_tol}
 

diff --git a/src/parameters.F90 b/src/parameters.F90
@@ -1446,7 +1446,7 @@ subroutine param_read()
 
 301 continue
 
-    use_ws_distance = .false.
+    use_ws_distance = .true.
     call param_get_keyword('use_ws_distance', found, l_value=use_ws_distance)
 
     ws_distance_tol = 1.e-5_dp
@@ -1940,7 +1940,7 @@ subroutine param_read()
     if (disentanglement .and. use_bloch_phases) &
       call io_error('Error: Cannot use bloch phases for disentanglement')
 
-    search_shells = 12
+    search_shells = 36
     call param_get_keyword('search_shells', found, i_value=search_shells)
     if (search_shells < 0) call io_error('Error: search_shells must be positive')
 

diff --git a/test-suite/tests/testpostw90_example04_dos/copper.win b/test-suite/tests/testpostw90_example04_dos/copper.win
@@ -1,6 +1,8 @@
  num_bands       = 12
  num_wann        =  7 
  num_iter        = 200 
+ use_ws_distance = .false.
+search_shells=12
 
 dis_win_max       = 38.0
 dis_froz_max      = 13.0

diff --git a/test-suite/tests/testpostw90_example04_pdos/copper.win b/test-suite/tests/testpostw90_example04_pdos/copper.win
@@ -1,7 +1,9 @@
  num_bands       = 12
  num_wann        =  7 
  num_iter        = 200 
-
+ use_ws_distance = .false.
+search_shells=12
+
 dis_win_max       = 38.0
 dis_froz_max      = 13.0
 dis_num_iter      =  60

diff --git a/test-suite/tests/testpostw90_fe_ahc/Fe.win b/test-suite/tests/testpostw90_fe_ahc/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_fe_kpathcurv/Fe.win b/test-suite/tests/testpostw90_fe_kpathcurv/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_fe_kpathmorbcurv/Fe.win b/test-suite/tests/testpostw90_fe_kpathmorbcurv/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_fe_kslicecurv/Fe.win b/test-suite/tests/testpostw90_fe_kslicecurv/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_fe_kslicemorb/Fe.win b/test-suite/tests/testpostw90_fe_kslicemorb/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_fe_kubo_Axy/Fe.win b/test-suite/tests/testpostw90_fe_kubo_Axy/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_fe_kubo_Szz/Fe.win b/test-suite/tests/testpostw90_fe_kubo_Szz/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_fe_kubo_jdos/Fe.win b/test-suite/tests/testpostw90_fe_kubo_jdos/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_fe_morb/Fe.win b/test-suite/tests/testpostw90_fe_morb/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_fe_morbandahc/Fe.win b/test-suite/tests/testpostw90_fe_morbandahc/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_fe_spin/Fe.win b/test-suite/tests/testpostw90_fe_spin/Fe.win
@@ -1,5 +1,7 @@
 num_bands         =   28        
 num_wann          =   18 
+use_ws_distance = .false.
+search_shells=12
 
 dis_win_min       = -8.0d0       
 dis_win_max       = 70.0d0

diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.win b/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.win
@@ -2,6 +2,8 @@ berry = true
 berry_task=sc   
 berry_kmesh = 25 25 25 
 fermi_energy=7.7414
+use_ws_distance = .false.
+search_shells=12
 
 kubo_freq_min= 0.0
 kubo_freq_max= 10.0

diff --git a/test-suite/tests/testpostw90_si_geninterp/silicon.win b/test-suite/tests/testpostw90_si_geninterp/silicon.win
@@ -1,7 +1,8 @@
 num_bands         =   12       
 num_wann          =   8
 
-use_ws_distance = false ! "Old" interpolation method
+use_ws_distance = .false. ! "Old" interpolation method
+search_shells=12 
 
 geninterp         = true
 geninterp_alsofirstder = true

diff --git a/test-suite/tests/testpostw90_si_geninterp_wsdistance/silicon.win b/test-suite/tests/testpostw90_si_geninterp_wsdistance/silicon.win
@@ -2,6 +2,7 @@ num_bands         =   12
 num_wann          =   8
 
 use_ws_distance = true ! "New" interpolation method
+search_shells=12
 
 geninterp         = true
 geninterp_alsofirstder = true

diff --git a/test-suite/tests/testpostw90_te_gyrotropic/Te.win b/test-suite/tests/testpostw90_te_gyrotropic/Te.win
@@ -14,7 +14,8 @@ gyrotropic_box_b2=0.0 0.2 0.0
 gyrotropic_box_b3=0.0 0.0 0.2
 gyrotropic_box_center=0.33333 0.33333 0.5
 gyrotropic_kmesh=5 5 5
-
+use_ws_distance = .false.
+search_shells=12
 
 num_iter=1000
 
@@ -74,4 +75,4 @@ begin kpoints
   0.50000000  0.00000000  0.50000000  1.250000e-01 
   0.50000000  0.50000000  0.00000000  1.250000e-01 
   0.50000000  0.50000000  0.50000000  1.250000e-01 
- end kpoints
+ end kpoints
diff --git a/test-suite/tests/testpostw90_te_gyrotropic_C/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_C/Te.win
@@ -14,7 +14,8 @@ gyrotropic_box_b2=0.0 0.2 0.0
 gyrotropic_box_b3=0.0 0.0 0.2
 gyrotropic_box_center=0.33333 0.33333 0.5
 gyrotropic_kmesh=5 5 5
-
+use_ws_distance = .false.
+search_shells=12
 
 num_iter=1000
 

diff --git a/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.win
@@ -14,7 +14,8 @@ gyrotropic_box_b2=0.0 0.2 0.0
 gyrotropic_box_b3=0.0 0.0 0.2
 gyrotropic_box_center=0.33333 0.33333 0.5
 gyrotropic_kmesh=5 5 5
-
+use_ws_distance = .false.
+search_shells=12
 
 num_iter=1000
 
@@ -74,4 +75,4 @@ begin kpoints
   0.50000000  0.00000000  0.50000000  1.250000e-01 
   0.50000000  0.50000000  0.00000000  1.250000e-01 
   0.50000000  0.50000000  0.50000000  1.250000e-01 
- end kpoints
+ end kpoints
diff --git a/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.win
@@ -14,7 +14,8 @@ gyrotropic_box_b2=0.0 0.2 0.0
 gyrotropic_box_b3=0.0 0.0 0.2
 gyrotropic_box_center=0.33333 0.33333 0.5
 gyrotropic_kmesh=5 5 5
-
+use_ws_distance = .false.
+search_shells=12
 
 num_iter=1000
 
@@ -74,4 +75,4 @@ begin kpoints
   0.50000000  0.00000000  0.50000000  1.250000e-01 
   0.50000000  0.50000000  0.00000000  1.250000e-01 
   0.50000000  0.50000000  0.50000000  1.250000e-01 
- end kpoints
+ end kpoints
diff --git a/test-suite/tests/testpostw90_te_gyrotropic_K/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_K/Te.win
@@ -14,7 +14,8 @@ gyrotropic_box_b2=0.0 0.2 0.0
 gyrotropic_box_b3=0.0 0.0 0.2
 gyrotropic_box_center=0.33333 0.33333 0.5
 gyrotropic_kmesh=5 5 5
-
+use_ws_distance = .false.
+search_shells=12
 
 num_iter=1000
 

diff --git a/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.win
@@ -14,7 +14,8 @@ gyrotropic_box_b2=0.0 0.2 0.0
 gyrotropic_box_b3=0.0 0.0 0.2
 gyrotropic_box_center=0.33333 0.33333 0.5
 gyrotropic_kmesh=5 5 5
-
+use_ws_distance = .false.
+search_shells=12
 
 num_iter=1000
 
@@ -74,4 +75,4 @@ begin kpoints
   0.50000000  0.00000000  0.50000000  1.250000e-01 
   0.50000000  0.50000000  0.00000000  1.250000e-01 
   0.50000000  0.50000000  0.50000000  1.250000e-01 
- end kpoints
+ end kpoints
diff --git a/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.win
@@ -14,7 +14,8 @@ gyrotropic_box_b2=0.0 0.2 0.0
 gyrotropic_box_b3=0.0 0.0 0.2
 gyrotropic_box_center=0.33333 0.33333 0.5
 gyrotropic_kmesh=5 5 5
-
+use_ws_distance = .false.
+search_shells=12
 
 num_iter=1000
 
@@ -74,4 +75,4 @@ begin kpoints
   0.50000000  0.00000000  0.50000000  1.250000e-01 
   0.50000000  0.50000000  0.00000000  1.250000e-01 
   0.50000000  0.50000000  0.50000000  1.250000e-01 
- end kpoints
+ end kpoints
diff --git a/test-suite/tests/testw90_basic1/wannier.win b/test-suite/tests/testw90_basic1/wannier.win
@@ -1,5 +1,7 @@
     num_print_cycles =   13      
     num_wann        =   4 
+    use_ws_distance = .false.
+search_shells=12    
     dis_win_min       = -8.0d0       
     dis_win_max       = 14.3d0
     dis_froz_min      = -8.0d0

diff --git a/test-suite/tests/testw90_basic2/wannier.win b/test-suite/tests/testw90_basic2/wannier.win
@@ -2,6 +2,8 @@
     num_print_cycles  =   20
     num_dump_cycles   =   500      
     num_wann          =   4 
+    use_ws_distance = .false.
+search_shells=12    
     bands_plot        = true
     dis_win_min       = -8.0d0       
     dis_win_max       = 14.3d0

diff --git a/test-suite/tests/testw90_benzene_gamma_val/benzene.win b/test-suite/tests/testw90_benzene_gamma_val/benzene.win
@@ -9,6 +9,8 @@ num_wann        = 15
 #dis_win_max     =  4.0
 #dis_num_iter    =  100
 #################################
+use_ws_distance = .false.
+search_shells=12
 
 num_iter        = 100
 conv_tol        = 1e-10

diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win
@@ -12,6 +12,8 @@ num_wann        = 15
 #dis_win_max     =  4.0
 #dis_num_iter    =  100
 #################################
+use_ws_distance = .false.
+search_shells=12
 
 num_iter        = 100
 conv_tol        = 1e-10

diff --git a/test-suite/tests/testw90_benzene_gamma_valcond/benzene.win b/test-suite/tests/testw90_benzene_gamma_valcond/benzene.win
@@ -6,6 +6,8 @@ dis_froz_max    = -6.0
 dis_win_max     =  4.0
 dis_num_iter    =  1000
 #################################
+use_ws_distance = .false.
+search_shells=12
 
 num_iter        = 100
 conv_tol        = 1e-10

diff --git a/test-suite/tests/testw90_bvec/lead.win b/test-suite/tests/testw90_bvec/lead.win
@@ -4,7 +4,9 @@
  num_iter        = 20 
 
  write_bvec      = .true.
-
+ use_ws_distance = .false.
+search_shells=12
+
 ! SYSTEM
 
 begin unit_cell_cart