diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/epw1.in b/2022_05_Trieste/Fri.PM.Ponce/exercise1/epw1.in index 22f1007..1cb1f70 100644 --- 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 index 694f5cf..8671b11 100644 --- 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 index 4f63461..f1c5591 100644 --- 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 index fa5af40..1669241 100644 Binary files a/2022_05_Trieste/Fri.PM.Ponce/tutorial.pdf and b/2022_05_Trieste/Fri.PM.Ponce/tutorial.pdf differ