Small improvements suggested by Hari.

jryates · Apr 1, 2022 · 94a2066 · 94a2066
1 parent 6d6083d
commit 94a2066
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Showing 4 changed files with 15 additions and 25 deletions.
diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/epw1.in b/2022_05_Trieste/Fri.PM.Ponce/exercise1/epw1.in
@@ -27,29 +27,21 @@
 
   wdata(1) = 'bands_plot = .true.'
   wdata(2) = 'begin kpoint_path'
-  wdata(3) = ' G  0.000  0.000  0.000   X  0.500  0.000  0.500'
-  wdata(4) = ' X  0.500  0.000  0.500   U  0.625  0.250  0.625'
-  wdata(5) = ' K  0.375  0.375  0.750   G  0.000  0.000  0.000 '
-  wdata(6) = ' G  0.000  0.000  0.000   L  0.500  0.500  0.500 '
-  wdata(7) = ' L  0.500  0.500  0.500   W  0.500  0.250  0.750 '
-  wdata(8) = ' W  0.500  0.250  0.750   X  0.500  0.000  0.500 '
-  wdata(9) = 'end kpoint_path'
-  wdata(10) = 'bands_plot_format = gnuplot'
-  wdata(11) = 'guiding_centres = .true.'
-  wdata(12) = 'dis_num_iter      = 5000'
-  wdata(13) = 'num_print_cycles  = 10'
+  wdata(3) = ' L  0.500  0.500  0.500   G  0.000  0.000  0.000 '
+  wdata(4) = ' G  0.000  0.000  0.000   X  0.500  0.000  0.500 '
+  wdata(5) = ' X  0.500  0.000  0.500   K  0.375  0.375  0.750 '
+  wdata(6) = ' K  0.375  0.375  0.750   G  0.000  0.000  0.000 '
+  wdata(7) = 'end kpoint_path'
+  wdata(8) = 'bands_plot_format = gnuplot'
+  wdata(9) = 'guiding_centres = .true.'
+  wdata(10) = 'dis_num_iter      = 5000'
+  wdata(11) = 'num_print_cycles  = 10'
   wdata(12) = 'dis_mix_ratio     = 1.0'
   wdata(13) = 'conv_tol = 1E-12'
   wdata(14) = 'conv_window = 4'
   wdata(15) = 'use_ws_distance = T'
 
-  elecselfen  = .false.
-  phonselfen  = .false.
-  a2f         = .false.
-
   fsthick     = 100
-  nstemp      = 1
-  temps       = 1
   degaussw    = 0.001
 
   dvscf_dir   = './save'

diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/epw2.in b/2022_05_Trieste/Fri.PM.Ponce/exercise1/epw2.in
@@ -34,7 +34,6 @@
 
   restart      = .true.
   restart_step = 1000
-  selecqread   = .false.
 
   wannierize  = .false.
   num_iter    = 50000
@@ -74,12 +73,12 @@
 
   dvscf_dir   = './save'
 
-  nkf1        = 60
-  nkf2        = 60
-  nkf3        = 60
-  nqf1        = 60
-  nqf2        = 60
-  nqf3        = 60
+  nkf1        = 30
+  nkf2        = 30
+  nkf3        = 30
+  nqf1        = 30
+  nqf2        = 30
+  nqf3        = 30
 
    nk1         = 4
    nk2         = 4

diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/ph.in b/2022_05_Trieste/Fri.PM.Ponce/exercise1/ph.in
@@ -1,6 +1,5 @@
 ---
  &inputph
-  recover=.false.
   tr2_ph=1.0d-17,
   prefix='bn',
   amass(1)=10.811,

diff --git a/2022_05_Trieste/Fri.PM.Ponce/tutorial.pdf b/2022_05_Trieste/Fri.PM.Ponce/tutorial.pdf