From 00c3664c1a77cc739ebad7fee68b0ee9e7ed3739 Mon Sep 17 00:00:00 2001 From: Oscar Baseggio Date: Wed, 15 Jul 2020 18:10:05 +0200 Subject: [PATCH] fix the example --- .../examples/example18/reference/Al.scf.out | 6 +- .../examples/example18/reference/Al.tddfpt.in | 2 +- .../example18/reference/Al.tddfpt.out | 1204 ++++++++--------- TDDFPT/examples/example18/run_example | 2 +- 4 files changed, 607 insertions(+), 607 deletions(-) diff --git a/TDDFPT/examples/example18/reference/Al.scf.out b/TDDFPT/examples/example18/reference/Al.scf.out index 70acb0057..b7705b2e4 100644 --- a/TDDFPT/examples/example18/reference/Al.scf.out +++ b/TDDFPT/examples/example18/reference/Al.scf.out @@ -1,5 +1,5 @@ - Program PWSCF v.6.5 starts on 15Jul2020 at 16:30:21 + Program PWSCF v.6.5 starts on 15Jul2020 at 18: 5:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -211,7 +211,7 @@ hinit0 : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: - c_bands : 0.06s CPU 0.07s WALL ( 6 calls) + c_bands : 0.06s CPU 0.08s WALL ( 6 calls) sum_band : 0.01s CPU 0.01s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) @@ -243,7 +243,7 @@ PWSCF : 0.12s CPU 0.16s WALL - This run was terminated on: 16:30:21 15Jul2020 + This run was terminated on: 18: 5:14 15Jul2020 =------------------------------------------------------------------------------= JOB DONE. diff --git a/TDDFPT/examples/example18/reference/Al.tddfpt.in b/TDDFPT/examples/example18/reference/Al.tddfpt.in index 34e7ad3fa..0a95d8869 100644 --- a/TDDFPT/examples/example18/reference/Al.tddfpt.in +++ b/TDDFPT/examples/example18/reference/Al.tddfpt.in @@ -11,7 +11,7 @@ q3 = 0.0 units = 0 start = 0.0 - finish = 3.6 + end = 3.6 increment = 0.036 epsil = 0.1 / diff --git a/TDDFPT/examples/example18/reference/Al.tddfpt.out b/TDDFPT/examples/example18/reference/Al.tddfpt.out index 2772dc983..f28876523 100644 --- a/TDDFPT/examples/example18/reference/Al.tddfpt.out +++ b/TDDFPT/examples/example18/reference/Al.tddfpt.out @@ -1,5 +1,5 @@ - Program turboEELS v.6.5 starts on 15Jul2020 at 16:30:22 + Program turboEELS v.6.5 starts on 15Jul2020 at 18: 5:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -531,13 +531,13 @@ iter # 3 total cpu time : 0.3 secs av.it.: 4.3 thresh= 2.030E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-12 - iter # 4 total cpu time : 0.4 secs av.it.: 8.1 + iter # 4 total cpu time : 0.5 secs av.it.: 8.1 thresh= 1.018E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.284E-11 - iter # 5 total cpu time : 0.5 secs av.it.: 5.7 + iter # 5 total cpu time : 0.6 secs av.it.: 5.7 thresh= 1.018E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.217E-12 - iter # 6 total cpu time : 0.6 secs av.it.: 4.3 + iter # 6 total cpu time : 0.8 secs av.it.: 4.3 thresh= 1.018E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.657E-14 Inverse dielectric constant at frequency 0.0000 + 0.1000 i Ry @@ -555,19 +555,19 @@ Frequency = ( 0.0360, 0.1000) Ry - iter # 1 total cpu time : 0.7 secs av.it.: 3.2 + iter # 1 total cpu time : 0.9 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.149E-04 - iter # 2 total cpu time : 0.8 secs av.it.: 4.6 + iter # 2 total cpu time : 1.0 secs av.it.: 4.6 thresh= 2.037E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.962E-04 - iter # 3 total cpu time : 0.9 secs av.it.: 4.3 + iter # 3 total cpu time : 1.1 secs av.it.: 4.3 thresh= 2.037E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.631E-07 - iter # 4 total cpu time : 1.1 secs av.it.: 4.6 + iter # 4 total cpu time : 1.2 secs av.it.: 4.6 thresh= 6.805E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.493E-08 - iter # 5 total cpu time : 1.2 secs av.it.: 4.2 + iter # 5 total cpu time : 1.4 secs av.it.: 4.2 thresh= 1.222E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.501E-13 Inverse dielectric constant at frequency 0.0360 + 0.1000 i Ry @@ -585,16 +585,16 @@ Frequency = ( 0.0720, 0.1000) Ry - iter # 1 total cpu time : 1.3 secs av.it.: 3.2 + iter # 1 total cpu time : 1.4 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.225E-04 - iter # 2 total cpu time : 1.4 secs av.it.: 4.6 + iter # 2 total cpu time : 1.6 secs av.it.: 4.6 thresh= 2.056E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.336E-04 - iter # 3 total cpu time : 1.6 secs av.it.: 4.3 + iter # 3 total cpu time : 1.7 secs av.it.: 4.3 thresh= 2.056E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.030E-06 - iter # 4 total cpu time : 1.7 secs av.it.: 4.4 + iter # 4 total cpu time : 1.8 secs av.it.: 4.4 thresh= 1.425E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.130E-09 iter # 5 total cpu time : 1.9 secs av.it.: 4.6 @@ -627,7 +627,7 @@ iter # 4 total cpu time : 2.4 secs av.it.: 4.4 thresh= 2.259E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.630E-09 - iter # 5 total cpu time : 2.6 secs av.it.: 4.9 + iter # 5 total cpu time : 2.5 secs av.it.: 4.9 thresh= 5.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.013E-14 Inverse dielectric constant at frequency 0.1080 + 0.1000 i Ry @@ -645,19 +645,19 @@ Frequency = ( 0.1440, 0.1000) Ry - iter # 1 total cpu time : 2.7 secs av.it.: 3.2 + iter # 1 total cpu time : 2.6 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.517E-04 - iter # 2 total cpu time : 2.8 secs av.it.: 4.8 + iter # 2 total cpu time : 2.7 secs av.it.: 4.8 thresh= 2.125E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-03 - iter # 3 total cpu time : 3.0 secs av.it.: 4.3 + iter # 3 total cpu time : 2.9 secs av.it.: 4.3 thresh= 2.125E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-05 - iter # 4 total cpu time : 3.1 secs av.it.: 4.3 + iter # 4 total cpu time : 3.0 secs av.it.: 4.3 thresh= 3.208E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.686E-09 - iter # 5 total cpu time : 3.3 secs av.it.: 5.2 + iter # 5 total cpu time : 3.1 secs av.it.: 5.2 thresh= 4.107E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.920E-13 Inverse dielectric constant at frequency 0.1440 + 0.1000 i Ry @@ -675,22 +675,22 @@ Frequency = ( 0.1800, 0.1000) Ry - iter # 1 total cpu time : 3.4 secs av.it.: 3.2 + iter # 1 total cpu time : 3.2 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.806E-04 - iter # 2 total cpu time : 3.5 secs av.it.: 4.8 + iter # 2 total cpu time : 3.3 secs av.it.: 4.8 thresh= 2.192E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.245E-03 - iter # 3 total cpu time : 3.7 secs av.it.: 4.3 + iter # 3 total cpu time : 3.5 secs av.it.: 4.3 thresh= 2.192E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.977E-05 - iter # 4 total cpu time : 3.8 secs av.it.: 4.3 + iter # 4 total cpu time : 3.6 secs av.it.: 4.3 thresh= 4.447E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.377E-09 - iter # 5 total cpu time : 4.0 secs av.it.: 5.2 + iter # 5 total cpu time : 3.8 secs av.it.: 5.2 thresh= 3.711E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.979E-12 - iter # 6 total cpu time : 4.1 secs av.it.: 5.2 + iter # 6 total cpu time : 3.9 secs av.it.: 5.2 thresh= 1.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.460E-15 Inverse dielectric constant at frequency 0.1800 + 0.1000 i Ry @@ -708,22 +708,22 @@ Frequency = ( 0.2160, 0.1000) Ry - iter # 1 total cpu time : 4.2 secs av.it.: 3.3 + iter # 1 total cpu time : 4.1 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.228E-04 - iter # 2 total cpu time : 4.4 secs av.it.: 4.8 + iter # 2 total cpu time : 4.2 secs av.it.: 4.8 thresh= 2.286E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-03 - iter # 3 total cpu time : 4.5 secs av.it.: 4.5 + iter # 3 total cpu time : 4.4 secs av.it.: 4.5 thresh= 2.286E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.993E-05 - iter # 4 total cpu time : 4.7 secs av.it.: 4.2 + iter # 4 total cpu time : 4.5 secs av.it.: 4.2 thresh= 6.319E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.078E-09 - iter # 5 total cpu time : 4.8 secs av.it.: 5.7 + iter # 5 total cpu time : 4.6 secs av.it.: 5.7 thresh= 3.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.212E-11 - iter # 6 total cpu time : 5.0 secs av.it.: 4.8 + iter # 6 total cpu time : 4.8 secs av.it.: 4.8 thresh= 3.481E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.993E-14 Inverse dielectric constant at frequency 0.2160 + 0.1000 i Ry @@ -741,22 +741,22 @@ Frequency = ( 0.2520, 0.1000) Ry - iter # 1 total cpu time : 5.1 secs av.it.: 3.3 + iter # 1 total cpu time : 4.9 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.766E-04 - iter # 2 total cpu time : 5.2 secs av.it.: 4.8 + iter # 2 total cpu time : 5.1 secs av.it.: 4.8 thresh= 2.401E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.865E-03 - iter # 3 total cpu time : 5.4 secs av.it.: 4.5 + iter # 3 total cpu time : 5.2 secs av.it.: 4.5 thresh= 2.401E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.572E-05 - iter # 4 total cpu time : 5.5 secs av.it.: 4.2 + iter # 4 total cpu time : 5.4 secs av.it.: 4.2 thresh= 9.258E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.787E-10 - iter # 5 total cpu time : 5.7 secs av.it.: 6.0 + iter # 5 total cpu time : 5.6 secs av.it.: 6.0 thresh= 2.790E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E-11 - iter # 6 total cpu time : 5.8 secs av.it.: 5.2 + iter # 6 total cpu time : 5.7 secs av.it.: 5.2 thresh= 3.260E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.637E-14 Inverse dielectric constant at frequency 0.2520 + 0.1000 i Ry @@ -774,22 +774,22 @@ Frequency = ( 0.2880, 0.1000) Ry - iter # 1 total cpu time : 5.9 secs av.it.: 3.4 + iter # 1 total cpu time : 5.8 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.322E-04 - iter # 2 total cpu time : 6.1 secs av.it.: 4.9 + iter # 2 total cpu time : 5.9 secs av.it.: 4.9 thresh= 2.514E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.291E-03 - iter # 3 total cpu time : 6.3 secs av.it.: 4.6 + iter # 3 total cpu time : 6.0 secs av.it.: 4.6 thresh= 2.514E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.852E-04 - iter # 4 total cpu time : 6.4 secs av.it.: 4.3 + iter # 4 total cpu time : 6.1 secs av.it.: 4.3 thresh= 1.361E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.672E-10 - iter # 5 total cpu time : 6.6 secs av.it.: 6.7 + iter # 5 total cpu time : 6.3 secs av.it.: 6.7 thresh= 2.161E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.469E-11 - iter # 6 total cpu time : 6.8 secs av.it.: 5.4 + iter # 6 total cpu time : 6.5 secs av.it.: 5.4 thresh= 4.969E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.971E-13 Inverse dielectric constant at frequency 0.2880 + 0.1000 i Ry @@ -807,25 +807,25 @@ Frequency = ( 0.3240, 0.1000) Ry - iter # 1 total cpu time : 6.8 secs av.it.: 3.5 + iter # 1 total cpu time : 6.5 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.600E-04 - iter # 2 total cpu time : 7.0 secs av.it.: 5.1 + iter # 2 total cpu time : 6.7 secs av.it.: 5.1 thresh= 2.569E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-03 - iter # 3 total cpu time : 7.2 secs av.it.: 4.7 + iter # 3 total cpu time : 6.8 secs av.it.: 4.7 thresh= 2.569E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.477E-04 - iter # 4 total cpu time : 7.3 secs av.it.: 4.3 + iter # 4 total cpu time : 7.0 secs av.it.: 4.3 thresh= 1.865E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.808E-10 - iter # 5 total cpu time : 7.5 secs av.it.: 6.8 + iter # 5 total cpu time : 7.1 secs av.it.: 6.8 thresh= 2.410E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.886E-11 - iter # 6 total cpu time : 7.7 secs av.it.: 5.3 + iter # 6 total cpu time : 7.3 secs av.it.: 5.3 thresh= 8.880E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.237E-12 - iter # 7 total cpu time : 7.9 secs av.it.: 5.7 + iter # 7 total cpu time : 7.4 secs av.it.: 5.7 thresh= 1.496E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.869E-13 Inverse dielectric constant at frequency 0.3240 + 0.1000 i Ry @@ -843,28 +843,28 @@ Frequency = ( 0.3600, 0.1000) Ry - iter # 1 total cpu time : 7.9 secs av.it.: 3.5 + iter # 1 total cpu time : 7.5 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.251E-04 - iter # 2 total cpu time : 8.1 secs av.it.: 5.2 + iter # 2 total cpu time : 7.6 secs av.it.: 5.2 thresh= 2.500E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.310E-03 - iter # 3 total cpu time : 8.3 secs av.it.: 4.8 + iter # 3 total cpu time : 7.8 secs av.it.: 4.8 thresh= 2.500E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.620E-04 - iter # 4 total cpu time : 8.5 secs av.it.: 4.4 + iter # 4 total cpu time : 7.9 secs av.it.: 4.4 thresh= 2.149E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.163E-10 - iter # 5 total cpu time : 8.6 secs av.it.: 7.1 + iter # 5 total cpu time : 8.1 secs av.it.: 7.1 thresh= 1.778E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.265E-10 - iter # 6 total cpu time : 8.8 secs av.it.: 5.2 + iter # 6 total cpu time : 8.2 secs av.it.: 5.2 thresh= 1.778E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.604E-11 - iter # 7 total cpu time : 9.0 secs av.it.: 5.2 + iter # 7 total cpu time : 8.4 secs av.it.: 5.2 thresh= 6.003E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.095E-12 - iter # 8 total cpu time : 9.2 secs av.it.: 4.4 + iter # 8 total cpu time : 8.5 secs av.it.: 4.4 thresh= 2.664E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.829E-13 Inverse dielectric constant at frequency 0.3600 + 0.1000 i Ry @@ -882,25 +882,25 @@ Frequency = ( 0.3960, 0.1000) Ry - iter # 1 total cpu time : 9.3 secs av.it.: 3.6 + iter # 1 total cpu time : 8.6 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.518E-04 - iter # 2 total cpu time : 9.4 secs av.it.: 5.3 + iter # 2 total cpu time : 8.8 secs av.it.: 5.3 thresh= 2.349E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.800E-03 - iter # 3 total cpu time : 9.6 secs av.it.: 4.9 + iter # 3 total cpu time : 8.9 secs av.it.: 4.9 thresh= 2.349E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.179E-04 - iter # 4 total cpu time : 9.7 secs av.it.: 4.6 + iter # 4 total cpu time : 9.0 secs av.it.: 4.6 thresh= 2.044E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.230E-09 - iter # 5 total cpu time : 9.8 secs av.it.: 6.7 + iter # 5 total cpu time : 9.2 secs av.it.: 6.7 thresh= 3.507E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.144E-10 - iter # 6 total cpu time : 10.0 secs av.it.: 5.3 + iter # 6 total cpu time : 9.3 secs av.it.: 5.3 thresh= 1.464E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.838E-12 - iter # 7 total cpu time : 10.2 secs av.it.: 5.8 + iter # 7 total cpu time : 9.5 secs av.it.: 5.8 thresh= 2.416E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.237E-13 Inverse dielectric constant at frequency 0.3960 + 0.1000 i Ry @@ -918,25 +918,25 @@ Frequency = ( 0.4320, 0.1000) Ry - iter # 1 total cpu time : 10.3 secs av.it.: 3.7 + iter # 1 total cpu time : 9.6 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.213E-04 - iter # 2 total cpu time : 10.4 secs av.it.: 5.4 + iter # 2 total cpu time : 9.7 secs av.it.: 5.4 thresh= 2.283E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.604E-03 - iter # 3 total cpu time : 10.6 secs av.it.: 5.0 + iter # 3 total cpu time : 9.9 secs av.it.: 5.0 thresh= 2.283E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.633E-04 - iter # 4 total cpu time : 10.7 secs av.it.: 4.7 + iter # 4 total cpu time : 10.0 secs av.it.: 4.7 thresh= 1.906E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.074E-09 - iter # 5 total cpu time : 10.9 secs av.it.: 6.8 + iter # 5 total cpu time : 10.1 secs av.it.: 6.8 thresh= 3.278E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.181E-10 - iter # 6 total cpu time : 11.0 secs av.it.: 5.3 + iter # 6 total cpu time : 10.3 secs av.it.: 5.3 thresh= 1.087E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.756E-12 - iter # 7 total cpu time : 11.2 secs av.it.: 5.7 + iter # 7 total cpu time : 10.4 secs av.it.: 5.7 thresh= 1.660E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-13 Inverse dielectric constant at frequency 0.4320 + 0.1000 i Ry @@ -954,25 +954,25 @@ Frequency = ( 0.4680, 0.1000) Ry - iter # 1 total cpu time : 11.3 secs av.it.: 3.7 + iter # 1 total cpu time : 10.5 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.712E-04 - iter # 2 total cpu time : 11.4 secs av.it.: 5.4 + iter # 2 total cpu time : 10.7 secs av.it.: 5.4 thresh= 2.390E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.956E-03 - iter # 3 total cpu time : 11.6 secs av.it.: 5.1 + iter # 3 total cpu time : 10.8 secs av.it.: 5.1 thresh= 2.390E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.392E-04 - iter # 4 total cpu time : 11.7 secs av.it.: 4.7 + iter # 4 total cpu time : 11.0 secs av.it.: 4.7 thresh= 2.096E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.212E-09 - iter # 5 total cpu time : 11.9 secs av.it.: 6.8 + iter # 5 total cpu time : 11.2 secs av.it.: 6.8 thresh= 3.482E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.200E-11 - iter # 6 total cpu time : 12.0 secs av.it.: 5.6 + iter # 6 total cpu time : 11.4 secs av.it.: 5.6 thresh= 8.485E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.429E-12 - iter # 7 total cpu time : 12.2 secs av.it.: 5.7 + iter # 7 total cpu time : 11.6 secs av.it.: 5.7 thresh= 1.196E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.484E-14 Inverse dielectric constant at frequency 0.4680 + 0.1000 i Ry @@ -990,28 +990,28 @@ Frequency = ( 0.5040, 0.1000) Ry - iter # 1 total cpu time : 12.3 secs av.it.: 3.7 + iter # 1 total cpu time : 11.7 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.000E-04 - iter # 2 total cpu time : 12.4 secs av.it.: 5.4 + iter # 2 total cpu time : 11.8 secs av.it.: 5.4 thresh= 2.646E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.036E-03 - iter # 3 total cpu time : 12.6 secs av.it.: 5.2 + iter # 3 total cpu time : 11.9 secs av.it.: 5.2 thresh= 2.646E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.823E-04 - iter # 4 total cpu time : 12.8 secs av.it.: 4.8 + iter # 4 total cpu time : 12.1 secs av.it.: 4.8 thresh= 2.646E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.423E-09 - iter # 5 total cpu time : 12.9 secs av.it.: 7.1 + iter # 5 total cpu time : 12.3 secs av.it.: 7.1 thresh= 3.772E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10 - iter # 6 total cpu time : 13.1 secs av.it.: 5.7 + iter # 6 total cpu time : 12.4 secs av.it.: 5.7 thresh= 1.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.105E-11 - iter # 7 total cpu time : 13.3 secs av.it.: 5.6 + iter # 7 total cpu time : 12.6 secs av.it.: 5.6 thresh= 4.588E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-12 - iter # 8 total cpu time : 13.4 secs av.it.: 5.4 + iter # 8 total cpu time : 12.8 secs av.it.: 5.4 thresh= 1.135E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.456E-15 Inverse dielectric constant at frequency 0.5040 + 0.1000 i Ry @@ -1029,25 +1029,25 @@ Frequency = ( 0.5400, 0.1000) Ry - iter # 1 total cpu time : 13.5 secs av.it.: 3.8 + iter # 1 total cpu time : 12.9 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.954E-04 - iter # 2 total cpu time : 13.7 secs av.it.: 5.5 + iter # 2 total cpu time : 13.0 secs av.it.: 5.5 thresh= 2.992E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.185E-03 - iter # 3 total cpu time : 13.9 secs av.it.: 5.2 + iter # 3 total cpu time : 13.2 secs av.it.: 5.2 thresh= 2.992E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.793E-03 - iter # 4 total cpu time : 14.1 secs av.it.: 4.9 + iter # 4 total cpu time : 13.3 secs av.it.: 4.9 thresh= 2.992E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.997E-09 - iter # 5 total cpu time : 14.2 secs av.it.: 7.1 + iter # 5 total cpu time : 13.5 secs av.it.: 7.1 thresh= 4.469E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.149E-10 - iter # 6 total cpu time : 14.4 secs av.it.: 5.5 + iter # 6 total cpu time : 13.6 secs av.it.: 5.5 thresh= 1.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.823E-12 - iter # 7 total cpu time : 14.6 secs av.it.: 5.5 + iter # 7 total cpu time : 13.8 secs av.it.: 5.5 thresh= 1.680E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.602E-14 Inverse dielectric constant at frequency 0.5400 + 0.1000 i Ry @@ -1065,25 +1065,25 @@ Frequency = ( 0.5760, 0.1000) Ry - iter # 1 total cpu time : 14.7 secs av.it.: 3.8 + iter # 1 total cpu time : 13.9 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-03 - iter # 2 total cpu time : 14.9 secs av.it.: 5.6 + iter # 2 total cpu time : 14.0 secs av.it.: 5.6 thresh= 3.324E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.275E-03 - iter # 3 total cpu time : 15.0 secs av.it.: 5.1 + iter # 3 total cpu time : 14.2 secs av.it.: 5.1 thresh= 3.324E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.163E-03 - iter # 4 total cpu time : 15.2 secs av.it.: 5.2 + iter # 4 total cpu time : 14.3 secs av.it.: 5.2 thresh= 3.324E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E-09 - iter # 5 total cpu time : 15.3 secs av.it.: 7.2 + iter # 5 total cpu time : 14.5 secs av.it.: 7.2 thresh= 4.121E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.142E-11 - iter # 6 total cpu time : 15.5 secs av.it.: 5.6 + iter # 6 total cpu time : 14.6 secs av.it.: 5.6 thresh= 8.451E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.744E-12 - iter # 7 total cpu time : 15.7 secs av.it.: 5.8 + iter # 7 total cpu time : 14.8 secs av.it.: 5.8 thresh= 1.321E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.799E-14 Inverse dielectric constant at frequency 0.5760 + 0.1000 i Ry @@ -1101,22 +1101,22 @@ Frequency = ( 0.6120, 0.1000) Ry - iter # 1 total cpu time : 15.8 secs av.it.: 3.8 + iter # 1 total cpu time : 14.9 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-03 - iter # 2 total cpu time : 16.0 secs av.it.: 5.7 + iter # 2 total cpu time : 15.1 secs av.it.: 5.7 thresh= 3.461E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-02 - iter # 3 total cpu time : 16.1 secs av.it.: 5.0 + iter # 3 total cpu time : 15.2 secs av.it.: 5.0 thresh= 3.461E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-03 - iter # 4 total cpu time : 16.3 secs av.it.: 5.5 + iter # 4 total cpu time : 15.4 secs av.it.: 5.5 thresh= 3.461E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.719E-10 - iter # 5 total cpu time : 16.5 secs av.it.: 7.6 + iter # 5 total cpu time : 15.6 secs av.it.: 7.6 thresh= 2.953E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.678E-11 - iter # 6 total cpu time : 16.7 secs av.it.: 5.7 + iter # 6 total cpu time : 15.7 secs av.it.: 5.7 thresh= 6.840E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.878E-14 Inverse dielectric constant at frequency 0.6120 + 0.1000 i Ry @@ -1134,22 +1134,22 @@ Frequency = ( 0.6480, 0.1000) Ry - iter # 1 total cpu time : 16.8 secs av.it.: 3.9 + iter # 1 total cpu time : 15.8 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.074E-03 - iter # 2 total cpu time : 16.9 secs av.it.: 5.8 + iter # 2 total cpu time : 16.0 secs av.it.: 5.8 thresh= 3.278E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.588E-03 - iter # 3 total cpu time : 17.1 secs av.it.: 4.9 + iter # 3 total cpu time : 16.2 secs av.it.: 4.9 thresh= 3.278E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.438E-03 - iter # 4 total cpu time : 17.3 secs av.it.: 5.6 + iter # 4 total cpu time : 16.4 secs av.it.: 5.6 thresh= 3.278E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.436E-10 - iter # 5 total cpu time : 17.5 secs av.it.: 8.1 + iter # 5 total cpu time : 16.6 secs av.it.: 8.1 thresh= 1.561E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.197E-10 - iter # 6 total cpu time : 17.7 secs av.it.: 5.6 + iter # 6 total cpu time : 16.8 secs av.it.: 5.6 thresh= 1.094E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.457E-13 Inverse dielectric constant at frequency 0.6480 + 0.1000 i Ry @@ -1167,22 +1167,22 @@ Frequency = ( 0.6840, 0.1000) Ry - iter # 1 total cpu time : 17.7 secs av.it.: 3.9 + iter # 1 total cpu time : 16.8 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.312E-04 - iter # 2 total cpu time : 17.9 secs av.it.: 5.8 + iter # 2 total cpu time : 17.0 secs av.it.: 5.8 thresh= 2.883E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.350E-03 - iter # 3 total cpu time : 18.1 secs av.it.: 4.7 + iter # 3 total cpu time : 17.5 secs av.it.: 4.7 thresh= 2.883E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.033E-03 - iter # 4 total cpu time : 18.3 secs av.it.: 5.8 + iter # 4 total cpu time : 18.0 secs av.it.: 5.8 thresh= 2.883E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.140E-10 - iter # 5 total cpu time : 18.5 secs av.it.: 7.8 + iter # 5 total cpu time : 18.2 secs av.it.: 7.8 thresh= 2.672E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.455E-10 - iter # 6 total cpu time : 18.6 secs av.it.: 6.0 + iter # 6 total cpu time : 18.4 secs av.it.: 6.0 thresh= 1.206E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.371E-13 Inverse dielectric constant at frequency 0.6840 + 0.1000 i Ry @@ -1200,25 +1200,25 @@ Frequency = ( 0.7200, 0.1000) Ry - iter # 1 total cpu time : 18.7 secs av.it.: 4.0 + iter # 1 total cpu time : 18.5 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.339E-04 - iter # 2 total cpu time : 18.9 secs av.it.: 6.0 + iter # 2 total cpu time : 18.7 secs av.it.: 6.0 thresh= 2.518E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.200E-03 - iter # 3 total cpu time : 19.1 secs av.it.: 4.6 + iter # 3 total cpu time : 18.8 secs av.it.: 4.6 thresh= 2.518E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.064E-03 - iter # 4 total cpu time : 19.2 secs av.it.: 6.0 + iter # 4 total cpu time : 19.0 secs av.it.: 6.0 thresh= 2.518E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-09 - iter # 5 total cpu time : 19.4 secs av.it.: 7.7 + iter # 5 total cpu time : 19.2 secs av.it.: 7.7 thresh= 3.323E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.612E-10 - iter # 6 total cpu time : 19.7 secs av.it.: 6.2 + iter # 6 total cpu time : 19.4 secs av.it.: 6.2 thresh= 1.270E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-12 - iter # 7 total cpu time : 19.8 secs av.it.: 7.0 + iter # 7 total cpu time : 19.6 secs av.it.: 7.0 thresh= 1.008E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.436E-14 Inverse dielectric constant at frequency 0.7200 + 0.1000 i Ry @@ -1236,22 +1236,22 @@ Frequency = ( 0.7560, 0.1000) Ry - iter # 1 total cpu time : 20.0 secs av.it.: 4.1 + iter # 1 total cpu time : 19.7 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.387E-04 - iter # 2 total cpu time : 20.1 secs av.it.: 6.1 + iter # 2 total cpu time : 19.8 secs av.it.: 6.1 thresh= 2.321E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.341E-03 - iter # 3 total cpu time : 20.3 secs av.it.: 4.8 + iter # 3 total cpu time : 20.0 secs av.it.: 4.8 thresh= 2.321E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-03 - iter # 4 total cpu time : 20.5 secs av.it.: 6.1 + iter # 4 total cpu time : 20.2 secs av.it.: 6.1 thresh= 2.321E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.479E-09 - iter # 5 total cpu time : 20.7 secs av.it.: 7.9 + iter # 5 total cpu time : 20.4 secs av.it.: 7.9 thresh= 3.846E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.066E-11 - iter # 6 total cpu time : 20.8 secs av.it.: 6.8 + iter # 6 total cpu time : 20.5 secs av.it.: 6.8 thresh= 5.537E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.478E-13 Inverse dielectric constant at frequency 0.7560 + 0.1000 i Ry @@ -1269,25 +1269,25 @@ Frequency = ( 0.7920, 0.1000) Ry - iter # 1 total cpu time : 20.9 secs av.it.: 4.1 + iter # 1 total cpu time : 20.6 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.314E-04 - iter # 2 total cpu time : 21.1 secs av.it.: 6.2 + iter # 2 total cpu time : 20.8 secs av.it.: 6.2 thresh= 2.305E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.291E-03 - iter # 3 total cpu time : 21.3 secs av.it.: 4.8 + iter # 3 total cpu time : 21.0 secs av.it.: 4.8 thresh= 2.305E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.208E-03 - iter # 4 total cpu time : 21.4 secs av.it.: 6.2 + iter # 4 total cpu time : 21.1 secs av.it.: 6.2 thresh= 2.305E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.538E-09 - iter # 5 total cpu time : 21.6 secs av.it.: 7.9 + iter # 5 total cpu time : 21.3 secs av.it.: 7.9 thresh= 3.922E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.407E-11 - iter # 6 total cpu time : 21.8 secs av.it.: 7.0 + iter # 6 total cpu time : 21.5 secs av.it.: 7.0 thresh= 5.837E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-12 - iter # 7 total cpu time : 22.0 secs av.it.: 7.1 + iter # 7 total cpu time : 21.7 secs av.it.: 7.1 thresh= 1.015E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.829E-14 Inverse dielectric constant at frequency 0.7920 + 0.1000 i Ry @@ -1305,25 +1305,25 @@ Frequency = ( 0.8280, 0.1000) Ry - iter # 1 total cpu time : 22.1 secs av.it.: 4.1 + iter # 1 total cpu time : 21.8 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.755E-04 - iter # 2 total cpu time : 22.3 secs av.it.: 6.4 + iter # 2 total cpu time : 22.0 secs av.it.: 6.4 thresh= 2.399E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.732E-03 - iter # 3 total cpu time : 22.4 secs av.it.: 4.2 + iter # 3 total cpu time : 22.1 secs av.it.: 4.2 thresh= 2.399E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.705E-03 - iter # 4 total cpu time : 22.6 secs av.it.: 6.4 + iter # 4 total cpu time : 22.3 secs av.it.: 6.4 thresh= 2.399E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-09 - iter # 5 total cpu time : 22.7 secs av.it.: 8.1 + iter # 5 total cpu time : 22.5 secs av.it.: 8.1 thresh= 4.039E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.271E-10 - iter # 6 total cpu time : 22.9 secs av.it.: 6.8 + iter # 6 total cpu time : 22.6 secs av.it.: 6.8 thresh= 1.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.912E-12 - iter # 7 total cpu time : 23.1 secs av.it.: 7.1 + iter # 7 total cpu time : 22.8 secs av.it.: 7.1 thresh= 2.629E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-14 Inverse dielectric constant at frequency 0.8280 + 0.1000 i Ry @@ -1341,28 +1341,28 @@ Frequency = ( 0.8640, 0.1000) Ry - iter # 1 total cpu time : 23.2 secs av.it.: 4.1 + iter # 1 total cpu time : 22.9 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.977E-04 - iter # 2 total cpu time : 23.4 secs av.it.: 6.4 + iter # 2 total cpu time : 23.1 secs av.it.: 6.4 thresh= 2.445E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.052E-03 - iter # 3 total cpu time : 23.5 secs av.it.: 3.9 + iter # 3 total cpu time : 23.2 secs av.it.: 3.9 thresh= 2.445E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.040E-03 - iter # 4 total cpu time : 23.7 secs av.it.: 6.4 + iter # 4 total cpu time : 23.4 secs av.it.: 6.4 thresh= 2.445E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.734E-09 - iter # 5 total cpu time : 23.9 secs av.it.: 8.1 + iter # 5 total cpu time : 23.5 secs av.it.: 8.1 thresh= 6.111E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-09 - iter # 6 total cpu time : 24.1 secs av.it.: 6.9 + iter # 6 total cpu time : 23.7 secs av.it.: 6.9 thresh= 3.310E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.406E-11 - iter # 7 total cpu time : 24.3 secs av.it.: 7.2 + iter # 7 total cpu time : 23.8 secs av.it.: 7.2 thresh= 7.353E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.075E-12 - iter # 8 total cpu time : 24.4 secs av.it.: 7.0 + iter # 8 total cpu time : 24.0 secs av.it.: 7.0 thresh= 1.037E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.703E-14 Inverse dielectric constant at frequency 0.8640 + 0.1000 i Ry @@ -1380,28 +1380,28 @@ Frequency = ( 0.9000, 0.1000) Ry - iter # 1 total cpu time : 24.5 secs av.it.: 4.2 + iter # 1 total cpu time : 24.1 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.433E-04 - iter # 2 total cpu time : 24.7 secs av.it.: 6.4 + iter # 2 total cpu time : 24.3 secs av.it.: 6.4 thresh= 2.331E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.645E-03 - iter # 3 total cpu time : 24.9 secs av.it.: 5.4 + iter # 3 total cpu time : 24.4 secs av.it.: 5.4 thresh= 2.331E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.497E-03 - iter # 4 total cpu time : 25.1 secs av.it.: 6.5 + iter # 4 total cpu time : 24.6 secs av.it.: 6.5 thresh= 2.331E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.191E-08 - iter # 5 total cpu time : 25.3 secs av.it.: 7.9 + iter # 5 total cpu time : 24.8 secs av.it.: 7.9 thresh= 1.091E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.396E-09 - iter # 6 total cpu time : 25.5 secs av.it.: 7.1 + iter # 6 total cpu time : 25.0 secs av.it.: 7.1 thresh= 4.895E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.495E-10 - iter # 7 total cpu time : 25.7 secs av.it.: 7.3 + iter # 7 total cpu time : 25.3 secs av.it.: 7.3 thresh= 1.580E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.904E-12 - iter # 8 total cpu time : 25.9 secs av.it.: 6.9 + iter # 8 total cpu time : 25.5 secs av.it.: 6.9 thresh= 1.380E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.625E-14 Inverse dielectric constant at frequency 0.9000 + 0.1000 i Ry @@ -1419,28 +1419,28 @@ Frequency = ( 0.9360, 0.1000) Ry - iter # 1 total cpu time : 26.0 secs av.it.: 4.3 + iter # 1 total cpu time : 25.6 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.373E-04 - iter # 2 total cpu time : 26.2 secs av.it.: 6.5 + iter # 2 total cpu time : 25.8 secs av.it.: 6.5 thresh= 2.091E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.811E-03 - iter # 3 total cpu time : 26.3 secs av.it.: 5.9 + iter # 3 total cpu time : 26.0 secs av.it.: 5.9 thresh= 2.091E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.565E-03 - iter # 4 total cpu time : 26.5 secs av.it.: 6.7 + iter # 4 total cpu time : 26.2 secs av.it.: 6.7 thresh= 2.091E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.965E-08 - iter # 5 total cpu time : 26.7 secs av.it.: 8.0 + iter # 5 total cpu time : 26.4 secs av.it.: 8.0 thresh= 1.402E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.963E-09 - iter # 6 total cpu time : 26.9 secs av.it.: 7.2 + iter # 6 total cpu time : 26.6 secs av.it.: 7.2 thresh= 6.296E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.278E-10 - iter # 7 total cpu time : 27.1 secs av.it.: 7.5 + iter # 7 total cpu time : 26.8 secs av.it.: 7.5 thresh= 2.506E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-12 - iter # 8 total cpu time : 27.2 secs av.it.: 7.4 + iter # 8 total cpu time : 27.0 secs av.it.: 7.4 thresh= 1.231E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.474E-14 Inverse dielectric constant at frequency 0.9360 + 0.1000 i Ry @@ -1458,16 +1458,16 @@ Frequency = ( 0.9720, 0.1000) Ry - iter # 1 total cpu time : 27.3 secs av.it.: 4.4 + iter # 1 total cpu time : 27.1 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.347E-04 - iter # 2 total cpu time : 27.5 secs av.it.: 6.6 + iter # 2 total cpu time : 27.3 secs av.it.: 6.6 thresh= 1.829E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.121E-03 - iter # 3 total cpu time : 27.7 secs av.it.: 6.2 + iter # 3 total cpu time : 27.5 secs av.it.: 6.2 thresh= 1.829E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.078E-04 - iter # 4 total cpu time : 27.8 secs av.it.: 6.9 + iter # 4 total cpu time : 27.7 secs av.it.: 6.9 thresh= 1.829E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.385E-08 iter # 5 total cpu time : 28.0 secs av.it.: 8.2 @@ -1503,16 +1503,16 @@ iter # 3 total cpu time : 28.9 secs av.it.: 6.4 thresh= 1.613E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.636E-04 - iter # 4 total cpu time : 29.0 secs av.it.: 7.1 + iter # 4 total cpu time : 29.1 secs av.it.: 7.1 thresh= 1.613E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.993E-09 - iter # 5 total cpu time : 29.2 secs av.it.: 8.2 + iter # 5 total cpu time : 29.3 secs av.it.: 8.2 thresh= 9.483E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.241E-09 - iter # 6 total cpu time : 29.4 secs av.it.: 7.8 + iter # 6 total cpu time : 29.5 secs av.it.: 7.8 thresh= 3.522E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.647E-10 - iter # 7 total cpu time : 29.6 secs av.it.: 7.8 + iter # 7 total cpu time : 29.7 secs av.it.: 7.8 thresh= 1.283E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-13 Inverse dielectric constant at frequency 1.0080 + 0.1000 i Ry @@ -1530,25 +1530,25 @@ Frequency = ( 1.0440, 0.1000) Ry - iter # 1 total cpu time : 29.7 secs av.it.: 4.5 + iter # 1 total cpu time : 29.9 secs av.it.: 4.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.089E-04 - iter # 2 total cpu time : 29.9 secs av.it.: 6.8 + iter # 2 total cpu time : 30.0 secs av.it.: 6.8 thresh= 1.445E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.838E-04 - iter # 3 total cpu time : 30.1 secs av.it.: 6.7 + iter # 3 total cpu time : 30.2 secs av.it.: 6.7 thresh= 1.445E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.783E-04 - iter # 4 total cpu time : 30.3 secs av.it.: 7.2 + iter # 4 total cpu time : 30.4 secs av.it.: 7.2 thresh= 1.445E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.924E-09 - iter # 5 total cpu time : 30.5 secs av.it.: 8.2 + iter # 5 total cpu time : 30.6 secs av.it.: 8.2 thresh= 8.321E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.853E-10 - iter # 6 total cpu time : 30.7 secs av.it.: 7.9 + iter # 6 total cpu time : 30.8 secs av.it.: 7.9 thresh= 2.203E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.689E-11 - iter # 7 total cpu time : 30.9 secs av.it.: 8.0 + iter # 7 total cpu time : 31.0 secs av.it.: 8.0 thresh= 6.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.728E-13 Inverse dielectric constant at frequency 1.0440 + 0.1000 i Ry @@ -1566,22 +1566,22 @@ Frequency = ( 1.0800, 0.1000) Ry - iter # 1 total cpu time : 31.0 secs av.it.: 4.5 + iter # 1 total cpu time : 31.1 secs av.it.: 4.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.690E-04 iter # 2 total cpu time : 31.2 secs av.it.: 6.9 thresh= 1.300E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-04 - iter # 3 total cpu time : 31.3 secs av.it.: 6.8 + iter # 3 total cpu time : 31.4 secs av.it.: 6.8 thresh= 1.300E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.622E-04 - iter # 4 total cpu time : 31.5 secs av.it.: 7.3 + iter # 4 total cpu time : 31.6 secs av.it.: 7.3 thresh= 1.300E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.744E-09 - iter # 5 total cpu time : 31.7 secs av.it.: 8.4 + iter # 5 total cpu time : 31.8 secs av.it.: 8.4 thresh= 8.800E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.834E-10 - iter # 6 total cpu time : 31.9 secs av.it.: 8.0 + iter # 6 total cpu time : 32.0 secs av.it.: 8.0 thresh= 1.354E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.441E-12 iter # 7 total cpu time : 32.2 secs av.it.: 8.3 @@ -1605,22 +1605,22 @@ iter # 1 total cpu time : 32.3 secs av.it.: 4.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-04 - iter # 2 total cpu time : 32.5 secs av.it.: 7.0 + iter # 2 total cpu time : 32.4 secs av.it.: 7.0 thresh= 1.170E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.296E-04 - iter # 3 total cpu time : 32.7 secs av.it.: 7.0 + iter # 3 total cpu time : 32.6 secs av.it.: 7.0 thresh= 1.170E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.893E-04 iter # 4 total cpu time : 32.8 secs av.it.: 7.6 thresh= 1.170E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.462E-09 - iter # 5 total cpu time : 33.1 secs av.it.: 8.4 + iter # 5 total cpu time : 33.0 secs av.it.: 8.4 thresh= 8.638E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.246E-10 - iter # 6 total cpu time : 33.3 secs av.it.: 8.2 + iter # 6 total cpu time : 33.2 secs av.it.: 8.2 thresh= 1.116E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.359E-12 - iter # 7 total cpu time : 33.5 secs av.it.: 8.4 + iter # 7 total cpu time : 33.4 secs av.it.: 8.4 thresh= 1.833E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.974E-14 Inverse dielectric constant at frequency 1.1160 + 0.1000 i Ry @@ -1638,25 +1638,25 @@ Frequency = ( 1.1520, 0.1000) Ry - iter # 1 total cpu time : 33.6 secs av.it.: 4.6 + iter # 1 total cpu time : 33.5 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.132E-04 - iter # 2 total cpu time : 33.8 secs av.it.: 7.0 + iter # 2 total cpu time : 33.7 secs av.it.: 7.0 thresh= 1.064E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.646E-04 - iter # 3 total cpu time : 34.0 secs av.it.: 7.0 + iter # 3 total cpu time : 33.9 secs av.it.: 7.0 thresh= 1.064E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.447E-04 - iter # 4 total cpu time : 34.2 secs av.it.: 7.8 + iter # 4 total cpu time : 34.1 secs av.it.: 7.8 thresh= 1.064E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.297E-09 - iter # 5 total cpu time : 34.5 secs av.it.: 8.6 + iter # 5 total cpu time : 34.3 secs av.it.: 8.6 thresh= 7.935E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.034E-10 - iter # 6 total cpu time : 34.7 secs av.it.: 8.4 + iter # 6 total cpu time : 34.5 secs av.it.: 8.4 thresh= 1.426E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.408E-12 - iter # 7 total cpu time : 34.9 secs av.it.: 8.6 + iter # 7 total cpu time : 34.7 secs av.it.: 8.6 thresh= 2.326E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.044E-14 Inverse dielectric constant at frequency 1.1520 + 0.1000 i Ry @@ -1674,25 +1674,25 @@ Frequency = ( 1.1880, 0.1000) Ry - iter # 1 total cpu time : 35.0 secs av.it.: 4.7 + iter # 1 total cpu time : 34.8 secs av.it.: 4.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.531E-05 - iter # 2 total cpu time : 35.2 secs av.it.: 7.1 + iter # 2 total cpu time : 35.0 secs av.it.: 7.1 thresh= 9.763E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-04 - iter # 3 total cpu time : 35.4 secs av.it.: 6.8 + iter # 3 total cpu time : 35.2 secs av.it.: 6.8 thresh= 9.763E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.142E-04 - iter # 4 total cpu time : 35.6 secs av.it.: 7.8 + iter # 4 total cpu time : 35.4 secs av.it.: 7.8 thresh= 9.763E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.485E-09 - iter # 5 total cpu time : 35.8 secs av.it.: 8.9 + iter # 5 total cpu time : 35.7 secs av.it.: 8.9 thresh= 6.697E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-10 - iter # 6 total cpu time : 36.1 secs av.it.: 8.3 + iter # 6 total cpu time : 35.9 secs av.it.: 8.3 thresh= 1.094E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.895E-12 - iter # 7 total cpu time : 36.2 secs av.it.: 8.6 + iter # 7 total cpu time : 36.1 secs av.it.: 8.6 thresh= 1.974E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-14 Inverse dielectric constant at frequency 1.1880 + 0.1000 i Ry @@ -1710,22 +1710,22 @@ Frequency = ( 1.2240, 0.1000) Ry - iter # 1 total cpu time : 36.3 secs av.it.: 4.8 + iter # 1 total cpu time : 36.2 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.971E-05 - iter # 2 total cpu time : 36.5 secs av.it.: 7.1 + iter # 2 total cpu time : 36.4 secs av.it.: 7.1 thresh= 8.928E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.002E-05 - iter # 3 total cpu time : 36.7 secs av.it.: 6.4 + iter # 3 total cpu time : 36.6 secs av.it.: 6.4 thresh= 8.928E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.898E-05 - iter # 4 total cpu time : 36.9 secs av.it.: 8.1 + iter # 4 total cpu time : 36.8 secs av.it.: 8.1 thresh= 8.928E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-08 - iter # 5 total cpu time : 37.1 secs av.it.: 8.9 + iter # 5 total cpu time : 37.0 secs av.it.: 8.9 thresh= 1.041E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.808E-10 - iter # 6 total cpu time : 37.3 secs av.it.: 8.7 + iter # 6 total cpu time : 37.2 secs av.it.: 8.7 thresh= 1.676E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.043E-12 iter # 7 total cpu time : 37.5 secs av.it.: 8.9 @@ -1764,7 +1764,7 @@ iter # 6 total cpu time : 38.6 secs av.it.: 8.7 thresh= 3.369E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.399E-11 - iter # 7 total cpu time : 38.9 secs av.it.: 8.9 + iter # 7 total cpu time : 38.7 secs av.it.: 8.9 thresh= 4.898E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-13 Inverse dielectric constant at frequency 1.2600 + 0.1000 i Ry @@ -1782,25 +1782,25 @@ Frequency = ( 1.2960, 0.1000) Ry - iter # 1 total cpu time : 39.0 secs av.it.: 5.1 + iter # 1 total cpu time : 38.9 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.538E-05 - iter # 2 total cpu time : 39.2 secs av.it.: 7.3 + iter # 2 total cpu time : 39.1 secs av.it.: 7.3 thresh= 7.442E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.859E-05 - iter # 3 total cpu time : 39.4 secs av.it.: 7.7 + iter # 3 total cpu time : 39.2 secs av.it.: 7.7 thresh= 6.971E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.075E-05 - iter # 4 total cpu time : 39.6 secs av.it.: 8.5 + iter # 4 total cpu time : 39.4 secs av.it.: 8.5 thresh= 6.384E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.934E-08 - iter # 5 total cpu time : 39.8 secs av.it.: 9.1 + iter # 5 total cpu time : 39.6 secs av.it.: 9.1 thresh= 2.989E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.176E-09 - iter # 6 total cpu time : 40.0 secs av.it.: 8.9 + iter # 6 total cpu time : 39.8 secs av.it.: 8.9 thresh= 5.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.804E-11 - iter # 7 total cpu time : 40.3 secs av.it.: 9.0 + iter # 7 total cpu time : 39.9 secs av.it.: 9.0 thresh= 9.383E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.670E-13 Inverse dielectric constant at frequency 1.2960 + 0.1000 i Ry @@ -1818,25 +1818,25 @@ Frequency = ( 1.3320, 0.1000) Ry - iter # 1 total cpu time : 40.4 secs av.it.: 5.1 + iter # 1 total cpu time : 40.1 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.654E-05 - iter # 2 total cpu time : 40.6 secs av.it.: 7.4 + iter # 2 total cpu time : 40.2 secs av.it.: 7.4 thresh= 6.822E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.643E-05 - iter # 3 total cpu time : 40.8 secs av.it.: 8.3 + iter # 3 total cpu time : 40.4 secs av.it.: 8.3 thresh= 6.035E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.205E-05 - iter # 4 total cpu time : 41.0 secs av.it.: 8.6 + iter # 4 total cpu time : 40.7 secs av.it.: 8.6 thresh= 4.695E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.137E-07 - iter # 5 total cpu time : 41.2 secs av.it.: 9.1 + iter # 5 total cpu time : 40.9 secs av.it.: 9.1 thresh= 3.372E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.177E-09 - iter # 6 total cpu time : 41.4 secs av.it.: 9.0 + iter # 6 total cpu time : 41.1 secs av.it.: 9.0 thresh= 6.463E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.796E-11 - iter # 7 total cpu time : 41.6 secs av.it.: 9.2 + iter # 7 total cpu time : 41.3 secs av.it.: 9.2 thresh= 8.244E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.924E-13 Inverse dielectric constant at frequency 1.3320 + 0.1000 i Ry @@ -1854,25 +1854,25 @@ Frequency = ( 1.3680, 0.1000) Ry - iter # 1 total cpu time : 41.8 secs av.it.: 5.2 + iter # 1 total cpu time : 41.4 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.948E-05 - iter # 2 total cpu time : 42.0 secs av.it.: 7.6 + iter # 2 total cpu time : 41.6 secs av.it.: 7.6 thresh= 6.283E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-05 - iter # 3 total cpu time : 42.2 secs av.it.: 8.5 + iter # 3 total cpu time : 41.8 secs av.it.: 8.5 thresh= 5.270E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.115E-05 - iter # 4 total cpu time : 42.3 secs av.it.: 8.7 + iter # 4 total cpu time : 42.0 secs av.it.: 8.7 thresh= 3.340E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.873E-08 - iter # 5 total cpu time : 42.6 secs av.it.: 9.3 + iter # 5 total cpu time : 42.2 secs av.it.: 9.3 thresh= 2.622E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-09 - iter # 6 total cpu time : 42.8 secs av.it.: 9.1 + iter # 6 total cpu time : 42.5 secs av.it.: 9.1 thresh= 6.092E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.285E-11 - iter # 7 total cpu time : 43.0 secs av.it.: 9.4 + iter # 7 total cpu time : 42.7 secs av.it.: 9.4 thresh= 6.546E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E-13 Inverse dielectric constant at frequency 1.3680 + 0.1000 i Ry @@ -1890,25 +1890,25 @@ Frequency = ( 1.4040, 0.1000) Ry - iter # 1 total cpu time : 43.1 secs av.it.: 5.3 + iter # 1 total cpu time : 42.8 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.392E-05 - iter # 2 total cpu time : 43.3 secs av.it.: 7.8 + iter # 2 total cpu time : 43.0 secs av.it.: 7.8 thresh= 5.824E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.160E-05 - iter # 3 total cpu time : 43.5 secs av.it.: 8.7 + iter # 3 total cpu time : 43.2 secs av.it.: 8.7 thresh= 4.648E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.800E-06 - iter # 4 total cpu time : 43.7 secs av.it.: 8.8 + iter # 4 total cpu time : 43.5 secs av.it.: 8.8 thresh= 2.408E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.496E-08 - iter # 5 total cpu time : 44.0 secs av.it.: 9.5 + iter # 5 total cpu time : 43.7 secs av.it.: 9.5 thresh= 2.344E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.573E-09 - iter # 6 total cpu time : 44.2 secs av.it.: 9.2 + iter # 6 total cpu time : 43.9 secs av.it.: 9.2 thresh= 6.762E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.424E-11 - iter # 7 total cpu time : 44.4 secs av.it.: 9.4 + iter # 7 total cpu time : 44.2 secs av.it.: 9.4 thresh= 8.616E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.055E-13 Inverse dielectric constant at frequency 1.4040 + 0.1000 i Ry @@ -1926,25 +1926,25 @@ Frequency = ( 1.4400, 0.1000) Ry - iter # 1 total cpu time : 44.6 secs av.it.: 5.4 + iter # 1 total cpu time : 44.3 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.949E-05 - iter # 2 total cpu time : 44.8 secs av.it.: 7.8 + iter # 2 total cpu time : 44.5 secs av.it.: 7.8 thresh= 5.430E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.724E-05 - iter # 3 total cpu time : 45.0 secs av.it.: 8.7 + iter # 3 total cpu time : 44.7 secs av.it.: 8.7 thresh= 4.152E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.267E-06 - iter # 4 total cpu time : 45.2 secs av.it.: 8.9 + iter # 4 total cpu time : 44.9 secs av.it.: 8.9 thresh= 1.807E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.574E-08 - iter # 5 total cpu time : 45.5 secs av.it.: 9.3 + iter # 5 total cpu time : 45.1 secs av.it.: 9.3 thresh= 2.361E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.718E-09 - iter # 6 total cpu time : 45.7 secs av.it.: 9.4 + iter # 6 total cpu time : 45.4 secs av.it.: 9.4 thresh= 8.196E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.691E-11 - iter # 7 total cpu time : 45.9 secs av.it.: 9.3 + iter # 7 total cpu time : 45.6 secs av.it.: 9.3 thresh= 9.323E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.700E-13 Inverse dielectric constant at frequency 1.4400 + 0.1000 i Ry @@ -1962,25 +1962,25 @@ Frequency = ( 1.4760, 0.1000) Ry - iter # 1 total cpu time : 46.1 secs av.it.: 5.5 + iter # 1 total cpu time : 45.7 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.602E-05 - iter # 2 total cpu time : 46.3 secs av.it.: 8.0 + iter # 2 total cpu time : 45.9 secs av.it.: 8.0 thresh= 5.101E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-05 - iter # 3 total cpu time : 46.5 secs av.it.: 8.9 + iter # 3 total cpu time : 46.1 secs av.it.: 8.9 thresh= 3.757E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.996E-06 - iter # 4 total cpu time : 46.7 secs av.it.: 9.1 + iter # 4 total cpu time : 46.4 secs av.it.: 9.1 thresh= 1.413E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.639E-08 - iter # 5 total cpu time : 47.0 secs av.it.: 9.4 + iter # 5 total cpu time : 46.6 secs av.it.: 9.4 thresh= 2.154E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.063E-09 - iter # 6 total cpu time : 47.2 secs av.it.: 9.5 + iter # 6 total cpu time : 46.8 secs av.it.: 9.5 thresh= 9.520E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.774E-10 - iter # 7 total cpu time : 47.5 secs av.it.: 9.7 + iter # 7 total cpu time : 47.0 secs av.it.: 9.7 thresh= 1.332E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.403E-13 Inverse dielectric constant at frequency 1.4760 + 0.1000 i Ry @@ -1998,25 +1998,25 @@ Frequency = ( 1.5120, 0.1000) Ry - iter # 1 total cpu time : 47.6 secs av.it.: 5.6 + iter # 1 total cpu time : 47.1 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.318E-05 - iter # 2 total cpu time : 47.8 secs av.it.: 8.2 + iter # 2 total cpu time : 47.3 secs av.it.: 8.2 thresh= 4.815E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-05 - iter # 3 total cpu time : 48.0 secs av.it.: 9.0 + iter # 3 total cpu time : 47.5 secs av.it.: 9.0 thresh= 3.429E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.273E-06 - iter # 4 total cpu time : 48.2 secs av.it.: 9.4 + iter # 4 total cpu time : 47.7 secs av.it.: 9.4 thresh= 1.128E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.796E-08 - iter # 5 total cpu time : 48.5 secs av.it.: 9.6 + iter # 5 total cpu time : 48.0 secs av.it.: 9.6 thresh= 1.672E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.267E-09 - iter # 6 total cpu time : 48.7 secs av.it.: 9.6 + iter # 6 total cpu time : 48.2 secs av.it.: 9.6 thresh= 7.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.554E-10 - iter # 7 total cpu time : 48.9 secs av.it.: 9.9 + iter # 7 total cpu time : 48.4 secs av.it.: 9.9 thresh= 1.598E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.613E-13 Inverse dielectric constant at frequency 1.5120 + 0.1000 i Ry @@ -2034,25 +2034,25 @@ Frequency = ( 1.5480, 0.1000) Ry - iter # 1 total cpu time : 49.0 secs av.it.: 5.7 + iter # 1 total cpu time : 48.6 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.073E-05 - iter # 2 total cpu time : 49.2 secs av.it.: 8.4 + iter # 2 total cpu time : 48.8 secs av.it.: 8.4 thresh= 4.553E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.887E-06 - iter # 3 total cpu time : 49.4 secs av.it.: 9.2 + iter # 3 total cpu time : 49.0 secs av.it.: 9.2 thresh= 3.144E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.155E-07 - iter # 4 total cpu time : 49.7 secs av.it.: 9.6 + iter # 4 total cpu time : 49.3 secs av.it.: 9.6 thresh= 9.030E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.366E-08 - iter # 5 total cpu time : 49.9 secs av.it.: 9.9 + iter # 5 total cpu time : 49.5 secs av.it.: 9.9 thresh= 1.169E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.302E-09 - iter # 6 total cpu time : 50.0 secs av.it.: 9.6 + iter # 6 total cpu time : 49.7 secs av.it.: 9.6 thresh= 4.798E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-10 - iter # 7 total cpu time : 50.2 secs av.it.: 9.9 + iter # 7 total cpu time : 50.0 secs av.it.: 9.9 thresh= 1.534E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.311E-13 Inverse dielectric constant at frequency 1.5480 + 0.1000 i Ry @@ -2070,22 +2070,22 @@ Frequency = ( 1.5840, 0.1000) Ry - iter # 1 total cpu time : 50.3 secs av.it.: 5.8 + iter # 1 total cpu time : 50.1 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.861E-05 - iter # 2 total cpu time : 50.5 secs av.it.: 8.5 + iter # 2 total cpu time : 50.3 secs av.it.: 8.5 thresh= 4.313E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.307E-06 - iter # 3 total cpu time : 50.7 secs av.it.: 9.3 + iter # 3 total cpu time : 50.5 secs av.it.: 9.3 thresh= 2.882E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.096E-07 - iter # 4 total cpu time : 50.9 secs av.it.: 9.8 + iter # 4 total cpu time : 50.8 secs av.it.: 9.8 thresh= 7.138E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.862E-09 - iter # 5 total cpu time : 51.1 secs av.it.: 10.1 + iter # 5 total cpu time : 51.0 secs av.it.: 10.1 thresh= 7.656E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.264E-10 - iter # 6 total cpu time : 51.3 secs av.it.: 9.8 + iter # 6 total cpu time : 51.2 secs av.it.: 9.8 thresh= 2.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.095E-11 iter # 7 total cpu time : 51.5 secs av.it.: 10.0 @@ -2106,25 +2106,25 @@ Frequency = ( 1.6200, 0.1000) Ry - iter # 1 total cpu time : 51.7 secs av.it.: 5.9 + iter # 1 total cpu time : 51.6 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.670E-05 - iter # 2 total cpu time : 51.9 secs av.it.: 8.6 + iter # 2 total cpu time : 51.8 secs av.it.: 8.6 thresh= 4.087E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.969E-06 - iter # 3 total cpu time : 52.2 secs av.it.: 9.4 + iter # 3 total cpu time : 52.0 secs av.it.: 9.4 thresh= 2.640E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-07 - iter # 4 total cpu time : 52.4 secs av.it.: 9.8 + iter # 4 total cpu time : 52.2 secs av.it.: 9.8 thresh= 5.628E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.763E-09 - iter # 5 total cpu time : 52.6 secs av.it.: 10.3 + iter # 5 total cpu time : 52.5 secs av.it.: 10.3 thresh= 7.591E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.294E-10 - iter # 6 total cpu time : 52.9 secs av.it.: 10.1 + iter # 6 total cpu time : 52.7 secs av.it.: 10.1 thresh= 2.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.276E-11 - iter # 7 total cpu time : 53.1 secs av.it.: 10.1 + iter # 7 total cpu time : 52.9 secs av.it.: 10.1 thresh= 6.539E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.147E-13 Inverse dielectric constant at frequency 1.6200 + 0.1000 i Ry @@ -2142,25 +2142,25 @@ Frequency = ( 1.6560, 0.1000) Ry - iter # 1 total cpu time : 53.3 secs av.it.: 6.0 + iter # 1 total cpu time : 53.1 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.494E-05 - iter # 2 total cpu time : 53.5 secs av.it.: 8.8 + iter # 2 total cpu time : 53.3 secs av.it.: 8.8 thresh= 3.865E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.855E-06 - iter # 3 total cpu time : 53.7 secs av.it.: 9.4 + iter # 3 total cpu time : 53.5 secs av.it.: 9.4 thresh= 2.420E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.990E-07 - iter # 4 total cpu time : 54.0 secs av.it.: 9.8 + iter # 4 total cpu time : 53.7 secs av.it.: 9.8 thresh= 4.461E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.451E-09 - iter # 5 total cpu time : 54.2 secs av.it.: 10.5 + iter # 5 total cpu time : 54.0 secs av.it.: 10.5 thresh= 6.671E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.072E-10 - iter # 6 total cpu time : 54.5 secs av.it.: 10.2 + iter # 6 total cpu time : 54.2 secs av.it.: 10.2 thresh= 1.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.187E-11 - iter # 7 total cpu time : 54.8 secs av.it.: 10.3 + iter # 7 total cpu time : 54.5 secs av.it.: 10.3 thresh= 3.446E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.086E-13 Inverse dielectric constant at frequency 1.6560 + 0.1000 i Ry @@ -2178,25 +2178,25 @@ Frequency = ( 1.6920, 0.1000) Ry - iter # 1 total cpu time : 54.9 secs av.it.: 6.1 + iter # 1 total cpu time : 54.6 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.334E-05 - iter # 2 total cpu time : 55.1 secs av.it.: 8.8 + iter # 2 total cpu time : 54.8 secs av.it.: 8.8 thresh= 3.652E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.952E-06 - iter # 3 total cpu time : 55.4 secs av.it.: 9.4 + iter # 3 total cpu time : 55.0 secs av.it.: 9.4 thresh= 2.225E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-07 - iter # 4 total cpu time : 55.6 secs av.it.: 9.8 + iter # 4 total cpu time : 55.2 secs av.it.: 9.8 thresh= 3.598E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.970E-09 - iter # 5 total cpu time : 55.8 secs av.it.: 10.6 + iter # 5 total cpu time : 55.4 secs av.it.: 10.6 thresh= 4.438E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.202E-11 - iter # 6 total cpu time : 56.1 secs av.it.: 10.3 + iter # 6 total cpu time : 55.7 secs av.it.: 10.3 thresh= 9.057E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.890E-12 - iter # 7 total cpu time : 56.3 secs av.it.: 10.5 + iter # 7 total cpu time : 55.9 secs av.it.: 10.5 thresh= 2.211E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14 Inverse dielectric constant at frequency 1.6920 + 0.1000 i Ry @@ -2214,25 +2214,25 @@ Frequency = ( 1.7280, 0.1000) Ry - iter # 1 total cpu time : 56.5 secs av.it.: 6.1 + iter # 1 total cpu time : 56.1 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.199E-05 - iter # 2 total cpu time : 56.7 secs av.it.: 8.9 + iter # 2 total cpu time : 56.3 secs av.it.: 8.9 thresh= 3.462E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.226E-06 - iter # 3 total cpu time : 56.9 secs av.it.: 9.7 + iter # 3 total cpu time : 56.5 secs av.it.: 9.7 thresh= 2.056E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.862E-08 - iter # 4 total cpu time : 57.2 secs av.it.: 10.1 + iter # 4 total cpu time : 56.7 secs av.it.: 10.1 thresh= 2.977E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E-09 - iter # 5 total cpu time : 57.4 secs av.it.: 10.2 + iter # 5 total cpu time : 56.9 secs av.it.: 10.2 thresh= 4.049E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.029E-11 - iter # 6 total cpu time : 57.6 secs av.it.: 10.5 + iter # 6 total cpu time : 57.2 secs av.it.: 10.5 thresh= 6.347E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.643E-12 - iter # 7 total cpu time : 57.9 secs av.it.: 10.4 + iter # 7 total cpu time : 57.4 secs av.it.: 10.4 thresh= 2.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.747E-14 Inverse dielectric constant at frequency 1.7280 + 0.1000 i Ry @@ -2250,25 +2250,25 @@ Frequency = ( 1.7640, 0.1000) Ry - iter # 1 total cpu time : 58.0 secs av.it.: 6.1 + iter # 1 total cpu time : 57.5 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-05 - iter # 2 total cpu time : 58.2 secs av.it.: 9.0 + iter # 2 total cpu time : 57.7 secs av.it.: 9.0 thresh= 3.301E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.633E-06 - iter # 3 total cpu time : 58.5 secs av.it.: 9.7 + iter # 3 total cpu time : 57.9 secs av.it.: 9.7 thresh= 1.906E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.347E-08 - iter # 4 total cpu time : 58.7 secs av.it.: 10.2 + iter # 4 total cpu time : 58.2 secs av.it.: 10.2 thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-09 - iter # 5 total cpu time : 58.9 secs av.it.: 10.2 + iter # 5 total cpu time : 58.4 secs av.it.: 10.2 thresh= 4.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-11 - iter # 6 total cpu time : 59.2 secs av.it.: 10.5 + iter # 6 total cpu time : 58.6 secs av.it.: 10.5 thresh= 5.388E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.070E-12 - iter # 7 total cpu time : 59.4 secs av.it.: 10.4 + iter # 7 total cpu time : 58.8 secs av.it.: 10.4 thresh= 2.252E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.820E-14 Inverse dielectric constant at frequency 1.7640 + 0.1000 i Ry @@ -2286,25 +2286,25 @@ Frequency = ( 1.8000, 0.1000) Ry - iter # 1 total cpu time : 59.6 secs av.it.: 6.1 + iter # 1 total cpu time : 58.9 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.941E-06 - iter # 2 total cpu time : 59.8 secs av.it.: 9.1 + iter # 2 total cpu time : 59.1 secs av.it.: 9.1 thresh= 3.153E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-06 - iter # 3 total cpu time : 60.0 secs av.it.: 9.8 + iter # 3 total cpu time : 59.4 secs av.it.: 9.8 thresh= 1.779E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.675E-08 - iter # 4 total cpu time : 60.3 secs av.it.: 10.4 + iter # 4 total cpu time : 59.6 secs av.it.: 10.4 thresh= 2.162E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.656E-09 - iter # 5 total cpu time : 60.5 secs av.it.: 10.1 + iter # 5 total cpu time : 59.8 secs av.it.: 10.1 thresh= 4.069E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.825E-11 - iter # 6 total cpu time : 60.8 secs av.it.: 10.8 + iter # 6 total cpu time : 60.0 secs av.it.: 10.8 thresh= 6.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.003E-12 - iter # 7 total cpu time : 61.0 secs av.it.: 10.4 + iter # 7 total cpu time : 60.3 secs av.it.: 10.4 thresh= 2.829E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.805E-14 Inverse dielectric constant at frequency 1.8000 + 0.1000 i Ry @@ -2322,25 +2322,25 @@ Frequency = ( 1.8360, 0.1000) Ry - iter # 1 total cpu time : 61.1 secs av.it.: 6.1 + iter # 1 total cpu time : 60.4 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.918E-06 - iter # 2 total cpu time : 61.3 secs av.it.: 9.2 + iter # 2 total cpu time : 60.6 secs av.it.: 9.2 thresh= 2.986E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.810E-06 - iter # 3 total cpu time : 61.6 secs av.it.: 9.8 + iter # 3 total cpu time : 60.8 secs av.it.: 9.8 thresh= 1.676E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.465E-08 - iter # 4 total cpu time : 61.8 secs av.it.: 10.7 + iter # 4 total cpu time : 61.1 secs av.it.: 10.7 thresh= 1.861E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.658E-10 - iter # 5 total cpu time : 62.1 secs av.it.: 10.6 + iter # 5 total cpu time : 61.3 secs av.it.: 10.6 thresh= 2.379E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.288E-11 - iter # 6 total cpu time : 62.4 secs av.it.: 10.7 + iter # 6 total cpu time : 61.5 secs av.it.: 10.7 thresh= 6.548E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.413E-12 - iter # 7 total cpu time : 62.6 secs av.it.: 10.8 + iter # 7 total cpu time : 61.8 secs av.it.: 10.8 thresh= 2.101E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.546E-14 Inverse dielectric constant at frequency 1.8360 + 0.1000 i Ry @@ -2358,25 +2358,25 @@ Frequency = ( 1.8720, 0.1000) Ry - iter # 1 total cpu time : 62.8 secs av.it.: 6.1 + iter # 1 total cpu time : 61.9 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.359E-06 - iter # 2 total cpu time : 63.0 secs av.it.: 9.4 + iter # 2 total cpu time : 62.1 secs av.it.: 9.4 thresh= 2.891E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.426E-06 - iter # 3 total cpu time : 63.2 secs av.it.: 9.9 + iter # 3 total cpu time : 62.3 secs av.it.: 9.9 thresh= 1.558E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.615E-08 - iter # 4 total cpu time : 63.5 secs av.it.: 11.0 + iter # 4 total cpu time : 62.5 secs av.it.: 11.0 thresh= 1.617E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.297E-09 - iter # 5 total cpu time : 63.7 secs av.it.: 10.5 + iter # 5 total cpu time : 62.8 secs av.it.: 10.5 thresh= 3.601E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.379E-11 - iter # 6 total cpu time : 64.0 secs av.it.: 11.1 + iter # 6 total cpu time : 63.0 secs av.it.: 11.1 thresh= 7.334E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.018E-12 - iter # 7 total cpu time : 64.2 secs av.it.: 10.6 + iter # 7 total cpu time : 63.3 secs av.it.: 10.6 thresh= 2.832E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.800E-14 Inverse dielectric constant at frequency 1.8720 + 0.1000 i Ry @@ -2394,25 +2394,25 @@ Frequency = ( 1.9080, 0.1000) Ry - iter # 1 total cpu time : 64.3 secs av.it.: 6.3 + iter # 1 total cpu time : 63.4 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.626E-06 - iter # 2 total cpu time : 64.6 secs av.it.: 9.6 + iter # 2 total cpu time : 63.6 secs av.it.: 9.6 thresh= 2.761E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.163E-06 - iter # 3 total cpu time : 64.8 secs av.it.: 10.2 + iter # 3 total cpu time : 63.8 secs av.it.: 10.2 thresh= 1.471E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.046E-08 - iter # 4 total cpu time : 65.1 secs av.it.: 11.1 + iter # 4 total cpu time : 64.0 secs av.it.: 11.1 thresh= 1.430E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.701E-10 - iter # 5 total cpu time : 65.4 secs av.it.: 11.0 + iter # 5 total cpu time : 64.2 secs av.it.: 11.0 thresh= 2.388E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.114E-11 - iter # 6 total cpu time : 65.6 secs av.it.: 11.0 + iter # 6 total cpu time : 64.4 secs av.it.: 11.0 thresh= 7.819E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.145E-12 - iter # 7 total cpu time : 65.9 secs av.it.: 11.0 + iter # 7 total cpu time : 64.7 secs av.it.: 11.0 thresh= 2.673E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.839E-14 Inverse dielectric constant at frequency 1.9080 + 0.1000 i Ry @@ -2430,25 +2430,25 @@ Frequency = ( 1.9440, 0.1000) Ry - iter # 1 total cpu time : 66.0 secs av.it.: 6.3 + iter # 1 total cpu time : 64.8 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.057E-06 - iter # 2 total cpu time : 66.2 secs av.it.: 9.9 + iter # 2 total cpu time : 65.0 secs av.it.: 9.9 thresh= 2.657E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.910E-06 - iter # 3 total cpu time : 66.5 secs av.it.: 10.2 + iter # 3 total cpu time : 65.3 secs av.it.: 10.2 thresh= 1.382E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.625E-08 - iter # 4 total cpu time : 66.8 secs av.it.: 11.2 + iter # 4 total cpu time : 65.7 secs av.it.: 11.2 thresh= 1.275E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.257E-10 - iter # 5 total cpu time : 67.0 secs av.it.: 10.9 + iter # 5 total cpu time : 65.9 secs av.it.: 10.9 thresh= 2.874E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.036E-11 - iter # 6 total cpu time : 67.4 secs av.it.: 11.1 + iter # 6 total cpu time : 66.2 secs av.it.: 11.1 thresh= 8.965E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-11 - iter # 7 total cpu time : 67.6 secs av.it.: 11.1 + iter # 7 total cpu time : 66.4 secs av.it.: 11.1 thresh= 3.484E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.629E-14 Inverse dielectric constant at frequency 1.9440 + 0.1000 i Ry @@ -2466,25 +2466,25 @@ Frequency = ( 1.9800, 0.1000) Ry - iter # 1 total cpu time : 67.7 secs av.it.: 6.4 + iter # 1 total cpu time : 66.5 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.477E-06 - iter # 2 total cpu time : 68.0 secs av.it.: 9.9 + iter # 2 total cpu time : 66.7 secs av.it.: 9.9 thresh= 2.545E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E-06 - iter # 3 total cpu time : 68.2 secs av.it.: 10.2 + iter # 3 total cpu time : 67.0 secs av.it.: 10.2 thresh= 1.303E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.237E-08 - iter # 4 total cpu time : 68.5 secs av.it.: 11.4 + iter # 4 total cpu time : 67.2 secs av.it.: 11.4 thresh= 1.112E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.321E-10 - iter # 5 total cpu time : 68.7 secs av.it.: 10.8 + iter # 5 total cpu time : 67.5 secs av.it.: 10.8 thresh= 2.514E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.680E-11 - iter # 6 total cpu time : 69.0 secs av.it.: 11.5 + iter # 6 total cpu time : 67.7 secs av.it.: 11.5 thresh= 6.841E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.971E-12 - iter # 7 total cpu time : 69.2 secs av.it.: 10.9 + iter # 7 total cpu time : 68.0 secs av.it.: 10.9 thresh= 2.640E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-14 Inverse dielectric constant at frequency 1.9800 + 0.1000 i Ry @@ -2502,25 +2502,25 @@ Frequency = ( 2.0160, 0.1000) Ry - iter # 1 total cpu time : 69.4 secs av.it.: 6.3 + iter # 1 total cpu time : 68.1 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.947E-06 - iter # 2 total cpu time : 69.6 secs av.it.: 10.0 + iter # 2 total cpu time : 68.3 secs av.it.: 10.0 thresh= 2.439E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.508E-06 - iter # 3 total cpu time : 69.9 secs av.it.: 10.3 + iter # 3 total cpu time : 68.5 secs av.it.: 10.3 thresh= 1.228E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.375E-09 - iter # 4 total cpu time : 70.1 secs av.it.: 11.6 + iter # 4 total cpu time : 68.8 secs av.it.: 11.6 thresh= 9.682E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.257E-10 - iter # 5 total cpu time : 70.4 secs av.it.: 10.9 + iter # 5 total cpu time : 69.0 secs av.it.: 10.9 thresh= 2.293E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.115E-11 - iter # 6 total cpu time : 70.6 secs av.it.: 11.6 + iter # 6 total cpu time : 69.3 secs av.it.: 11.6 thresh= 5.582E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.306E-12 - iter # 7 total cpu time : 70.9 secs av.it.: 11.1 + iter # 7 total cpu time : 69.5 secs av.it.: 11.1 thresh= 2.075E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.185E-14 Inverse dielectric constant at frequency 2.0160 + 0.1000 i Ry @@ -2538,25 +2538,25 @@ Frequency = ( 2.0520, 0.1000) Ry - iter # 1 total cpu time : 71.0 secs av.it.: 6.3 + iter # 1 total cpu time : 69.6 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.431E-06 - iter # 2 total cpu time : 71.2 secs av.it.: 10.1 + iter # 2 total cpu time : 69.9 secs av.it.: 10.1 thresh= 2.330E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.344E-06 - iter # 3 total cpu time : 71.5 secs av.it.: 10.5 + iter # 3 total cpu time : 70.1 secs av.it.: 10.5 thresh= 1.159E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.911E-09 - iter # 4 total cpu time : 71.8 secs av.it.: 11.7 + iter # 4 total cpu time : 70.4 secs av.it.: 11.7 thresh= 8.313E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.216E-10 - iter # 5 total cpu time : 72.0 secs av.it.: 10.9 + iter # 5 total cpu time : 70.6 secs av.it.: 10.9 thresh= 1.793E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.191E-11 - iter # 6 total cpu time : 72.3 secs av.it.: 11.6 + iter # 6 total cpu time : 70.8 secs av.it.: 11.6 thresh= 4.681E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.418E-12 - iter # 7 total cpu time : 72.5 secs av.it.: 11.2 + iter # 7 total cpu time : 71.1 secs av.it.: 11.2 thresh= 1.555E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.319E-14 Inverse dielectric constant at frequency 2.0520 + 0.1000 i Ry @@ -2574,25 +2574,25 @@ Frequency = ( 2.0880, 0.1000) Ry - iter # 1 total cpu time : 72.7 secs av.it.: 6.4 + iter # 1 total cpu time : 71.2 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.980E-06 - iter # 2 total cpu time : 72.9 secs av.it.: 10.2 + iter # 2 total cpu time : 71.4 secs av.it.: 10.2 thresh= 2.232E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.191E-06 - iter # 3 total cpu time : 73.2 secs av.it.: 10.5 + iter # 3 total cpu time : 71.7 secs av.it.: 10.5 thresh= 1.091E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.473E-09 - iter # 4 total cpu time : 73.5 secs av.it.: 11.7 + iter # 4 total cpu time : 71.9 secs av.it.: 11.7 thresh= 7.398E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.516E-10 - iter # 5 total cpu time : 73.7 secs av.it.: 11.0 + iter # 5 total cpu time : 72.2 secs av.it.: 11.0 thresh= 1.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.163E-11 - iter # 6 total cpu time : 74.0 secs av.it.: 11.6 + iter # 6 total cpu time : 72.4 secs av.it.: 11.6 thresh= 4.651E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.724E-12 - iter # 7 total cpu time : 74.3 secs av.it.: 11.4 + iter # 7 total cpu time : 72.7 secs av.it.: 11.4 thresh= 1.650E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.047E-14 Inverse dielectric constant at frequency 2.0880 + 0.1000 i Ry @@ -2610,25 +2610,25 @@ Frequency = ( 2.1240, 0.1000) Ry - iter # 1 total cpu time : 74.4 secs av.it.: 6.4 + iter # 1 total cpu time : 72.8 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.590E-06 - iter # 2 total cpu time : 74.6 secs av.it.: 10.4 + iter # 2 total cpu time : 73.1 secs av.it.: 10.4 thresh= 2.142E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.054E-06 - iter # 3 total cpu time : 74.9 secs av.it.: 10.6 + iter # 3 total cpu time : 73.4 secs av.it.: 10.6 thresh= 1.027E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.471E-09 - iter # 4 total cpu time : 75.1 secs av.it.: 11.8 + iter # 4 total cpu time : 73.6 secs av.it.: 11.8 thresh= 6.686E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.529E-10 - iter # 5 total cpu time : 75.4 secs av.it.: 11.2 + iter # 5 total cpu time : 73.9 secs av.it.: 11.2 thresh= 1.879E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.946E-11 - iter # 6 total cpu time : 75.7 secs av.it.: 11.9 + iter # 6 total cpu time : 74.1 secs av.it.: 11.9 thresh= 4.411E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.017E-12 - iter # 7 total cpu time : 76.0 secs av.it.: 10.9 + iter # 7 total cpu time : 74.4 secs av.it.: 10.9 thresh= 1.737E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-14 Inverse dielectric constant at frequency 2.1240 + 0.1000 i Ry @@ -2646,25 +2646,25 @@ Frequency = ( 2.1600, 0.1000) Ry - iter # 1 total cpu time : 76.1 secs av.it.: 6.4 + iter # 1 total cpu time : 74.5 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.228E-06 - iter # 2 total cpu time : 76.4 secs av.it.: 10.6 + iter # 2 total cpu time : 74.7 secs av.it.: 10.6 thresh= 2.056E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.397E-07 - iter # 3 total cpu time : 76.6 secs av.it.: 10.6 + iter # 3 total cpu time : 74.9 secs av.it.: 10.6 thresh= 9.694E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.512E-09 - iter # 4 total cpu time : 76.9 secs av.it.: 12.0 + iter # 4 total cpu time : 75.2 secs av.it.: 12.0 thresh= 5.926E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-10 - iter # 5 total cpu time : 77.2 secs av.it.: 11.3 + iter # 5 total cpu time : 75.4 secs av.it.: 11.3 thresh= 1.667E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.235E-11 - iter # 6 total cpu time : 77.4 secs av.it.: 11.9 + iter # 6 total cpu time : 75.7 secs av.it.: 11.9 thresh= 3.514E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.020E-12 - iter # 7 total cpu time : 77.7 secs av.it.: 11.0 + iter # 7 total cpu time : 75.9 secs av.it.: 11.0 thresh= 1.421E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.271E-14 Inverse dielectric constant at frequency 2.1600 + 0.1000 i Ry @@ -2682,22 +2682,22 @@ Frequency = ( 2.1960, 0.1000) Ry - iter # 1 total cpu time : 77.8 secs av.it.: 6.4 + iter # 1 total cpu time : 76.1 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.871E-06 - iter # 2 total cpu time : 78.0 secs av.it.: 10.7 + iter # 2 total cpu time : 76.3 secs av.it.: 10.7 thresh= 1.967E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.473E-07 - iter # 3 total cpu time : 78.3 secs av.it.: 10.6 + iter # 3 total cpu time : 76.6 secs av.it.: 10.6 thresh= 9.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.482E-09 - iter # 4 total cpu time : 78.5 secs av.it.: 12.0 + iter # 4 total cpu time : 76.8 secs av.it.: 12.0 thresh= 4.982E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.310E-10 - iter # 5 total cpu time : 78.8 secs av.it.: 11.4 + iter # 5 total cpu time : 77.1 secs av.it.: 11.4 thresh= 1.145E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.793E-12 - iter # 6 total cpu time : 79.0 secs av.it.: 12.1 + iter # 6 total cpu time : 77.3 secs av.it.: 12.1 thresh= 2.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.491E-13 Inverse dielectric constant at frequency 2.1960 + 0.1000 i Ry @@ -2715,22 +2715,22 @@ Frequency = ( 2.2320, 0.1000) Ry - iter # 1 total cpu time : 79.2 secs av.it.: 6.2 + iter # 1 total cpu time : 77.4 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.620E-06 - iter # 2 total cpu time : 79.4 secs av.it.: 10.7 + iter # 2 total cpu time : 77.6 secs av.it.: 10.7 thresh= 1.903E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.567E-07 - iter # 3 total cpu time : 79.7 secs av.it.: 10.8 + iter # 3 total cpu time : 77.9 secs av.it.: 10.8 thresh= 8.699E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.162E-09 - iter # 4 total cpu time : 79.9 secs av.it.: 11.9 + iter # 4 total cpu time : 78.1 secs av.it.: 11.9 thresh= 4.649E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-10 - iter # 5 total cpu time : 80.2 secs av.it.: 11.3 + iter # 5 total cpu time : 78.4 secs av.it.: 11.3 thresh= 1.289E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.883E-12 - iter # 6 total cpu time : 80.5 secs av.it.: 12.2 + iter # 6 total cpu time : 78.7 secs av.it.: 12.2 thresh= 1.698E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.948E-13 Inverse dielectric constant at frequency 2.2320 + 0.1000 i Ry @@ -2748,22 +2748,22 @@ Frequency = ( 2.2680, 0.1000) Ry - iter # 1 total cpu time : 80.6 secs av.it.: 6.2 + iter # 1 total cpu time : 78.8 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.378E-06 - iter # 2 total cpu time : 80.9 secs av.it.: 10.8 + iter # 2 total cpu time : 79.0 secs av.it.: 10.8 thresh= 1.838E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.859E-07 - iter # 3 total cpu time : 81.1 secs av.it.: 11.0 + iter # 3 total cpu time : 79.3 secs av.it.: 11.0 thresh= 8.282E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.721E-09 - iter # 4 total cpu time : 81.3 secs av.it.: 12.2 + iter # 4 total cpu time : 79.6 secs av.it.: 12.2 thresh= 4.149E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.207E-10 - iter # 5 total cpu time : 81.6 secs av.it.: 11.3 + iter # 5 total cpu time : 79.8 secs av.it.: 11.3 thresh= 1.099E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.690E-12 - iter # 6 total cpu time : 81.8 secs av.it.: 12.5 + iter # 6 total cpu time : 80.1 secs av.it.: 12.5 thresh= 1.300E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.724E-14 Inverse dielectric constant at frequency 2.2680 + 0.1000 i Ry @@ -2781,19 +2781,19 @@ Frequency = ( 2.3040, 0.1000) Ry - iter # 1 total cpu time : 81.9 secs av.it.: 6.2 + iter # 1 total cpu time : 80.2 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.076E-06 - iter # 2 total cpu time : 82.1 secs av.it.: 10.9 + iter # 2 total cpu time : 80.4 secs av.it.: 10.9 thresh= 1.754E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.468E-07 - iter # 3 total cpu time : 82.4 secs av.it.: 11.1 + iter # 3 total cpu time : 80.7 secs av.it.: 11.1 thresh= 8.043E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.197E-09 - iter # 4 total cpu time : 82.6 secs av.it.: 11.9 + iter # 4 total cpu time : 81.0 secs av.it.: 11.9 thresh= 3.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.484E-11 - iter # 5 total cpu time : 82.9 secs av.it.: 11.6 + iter # 5 total cpu time : 81.3 secs av.it.: 11.6 thresh= 8.052E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.977E-13 Inverse dielectric constant at frequency 2.3040 + 0.1000 i Ry @@ -2811,19 +2811,19 @@ Frequency = ( 2.3400, 0.1000) Ry - iter # 1 total cpu time : 83.0 secs av.it.: 6.6 + iter # 1 total cpu time : 81.4 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.940E-06 - iter # 2 total cpu time : 83.3 secs av.it.: 11.0 + iter # 2 total cpu time : 81.7 secs av.it.: 11.0 thresh= 1.715E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.732E-07 - iter # 3 total cpu time : 83.5 secs av.it.: 11.1 + iter # 3 total cpu time : 81.9 secs av.it.: 11.1 thresh= 7.571E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.012E-09 - iter # 4 total cpu time : 83.7 secs av.it.: 12.3 + iter # 4 total cpu time : 82.2 secs av.it.: 12.3 thresh= 3.181E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.534E-11 - iter # 5 total cpu time : 83.9 secs av.it.: 11.1 + iter # 5 total cpu time : 82.4 secs av.it.: 11.1 thresh= 7.439E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.199E-13 Inverse dielectric constant at frequency 2.3400 + 0.1000 i Ry @@ -2841,19 +2841,19 @@ Frequency = ( 2.3760, 0.1000) Ry - iter # 1 total cpu time : 84.1 secs av.it.: 6.7 + iter # 1 total cpu time : 82.6 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.708E-06 - iter # 2 total cpu time : 84.3 secs av.it.: 11.0 + iter # 2 total cpu time : 82.8 secs av.it.: 11.0 thresh= 1.645E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.301E-07 - iter # 3 total cpu time : 84.6 secs av.it.: 11.2 + iter # 3 total cpu time : 83.0 secs av.it.: 11.2 thresh= 7.281E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.382E-10 - iter # 4 total cpu time : 84.9 secs av.it.: 12.2 + iter # 4 total cpu time : 83.3 secs av.it.: 12.2 thresh= 2.717E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.237E-11 - iter # 5 total cpu time : 85.1 secs av.it.: 11.6 + iter # 5 total cpu time : 83.6 secs av.it.: 11.6 thresh= 4.730E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.497E-13 Inverse dielectric constant at frequency 2.3760 + 0.1000 i Ry @@ -2871,19 +2871,19 @@ Frequency = ( 2.4120, 0.1000) Ry - iter # 1 total cpu time : 85.2 secs av.it.: 6.7 + iter # 1 total cpu time : 83.7 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.619E-06 - iter # 2 total cpu time : 85.5 secs av.it.: 11.2 + iter # 2 total cpu time : 84.0 secs av.it.: 11.2 thresh= 1.618E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.592E-07 - iter # 3 total cpu time : 85.7 secs av.it.: 11.3 + iter # 3 total cpu time : 84.2 secs av.it.: 11.3 thresh= 6.776E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.146E-09 - iter # 4 total cpu time : 86.0 secs av.it.: 12.5 + iter # 4 total cpu time : 84.5 secs av.it.: 12.5 thresh= 3.386E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-10 - iter # 5 total cpu time : 86.2 secs av.it.: 11.2 + iter # 5 total cpu time : 84.7 secs av.it.: 11.2 thresh= 1.107E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-13 Inverse dielectric constant at frequency 2.4120 + 0.1000 i Ry @@ -2901,19 +2901,19 @@ Frequency = ( 2.4480, 0.1000) Ry - iter # 1 total cpu time : 86.4 secs av.it.: 6.9 + iter # 1 total cpu time : 84.8 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.382E-06 - iter # 2 total cpu time : 86.6 secs av.it.: 11.2 + iter # 2 total cpu time : 85.1 secs av.it.: 11.2 thresh= 1.543E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.312E-07 - iter # 3 total cpu time : 86.8 secs av.it.: 11.4 + iter # 3 total cpu time : 85.3 secs av.it.: 11.4 thresh= 6.566E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.915E-10 - iter # 4 total cpu time : 87.0 secs av.it.: 12.7 + iter # 4 total cpu time : 85.6 secs av.it.: 12.7 thresh= 2.432E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.574E-11 - iter # 5 total cpu time : 87.3 secs av.it.: 11.6 + iter # 5 total cpu time : 85.8 secs av.it.: 11.6 thresh= 5.978E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.621E-13 Inverse dielectric constant at frequency 2.4480 + 0.1000 i Ry @@ -2931,19 +2931,19 @@ Frequency = ( 2.4840, 0.1000) Ry - iter # 1 total cpu time : 87.4 secs av.it.: 6.8 + iter # 1 total cpu time : 85.9 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.231E-06 - iter # 2 total cpu time : 87.7 secs av.it.: 11.4 + iter # 2 total cpu time : 86.2 secs av.it.: 11.4 thresh= 1.494E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.925E-07 - iter # 3 total cpu time : 87.9 secs av.it.: 11.6 + iter # 3 total cpu time : 86.5 secs av.it.: 11.6 thresh= 6.265E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.420E-10 - iter # 4 total cpu time : 88.2 secs av.it.: 12.8 + iter # 4 total cpu time : 86.7 secs av.it.: 12.8 thresh= 2.534E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.549E-11 - iter # 5 total cpu time : 88.5 secs av.it.: 11.8 + iter # 5 total cpu time : 87.0 secs av.it.: 11.8 thresh= 6.744E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.321E-13 Inverse dielectric constant at frequency 2.4840 + 0.1000 i Ry @@ -2961,19 +2961,19 @@ Frequency = ( 2.5200, 0.1000) Ry - iter # 1 total cpu time : 88.6 secs av.it.: 6.9 + iter # 1 total cpu time : 87.1 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-06 - iter # 2 total cpu time : 88.9 secs av.it.: 11.5 + iter # 2 total cpu time : 87.3 secs av.it.: 11.5 thresh= 1.431E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.691E-07 - iter # 3 total cpu time : 89.1 secs av.it.: 11.8 + iter # 3 total cpu time : 87.6 secs av.it.: 11.8 thresh= 6.076E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.517E-10 - iter # 4 total cpu time : 89.4 secs av.it.: 12.8 + iter # 4 total cpu time : 87.9 secs av.it.: 12.8 thresh= 2.125E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.224E-11 - iter # 5 total cpu time : 89.7 secs av.it.: 11.8 + iter # 5 total cpu time : 88.1 secs av.it.: 11.8 thresh= 6.499E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.513E-13 Inverse dielectric constant at frequency 2.5200 + 0.1000 i Ry @@ -2991,19 +2991,19 @@ Frequency = ( 2.5560, 0.1000) Ry - iter # 1 total cpu time : 89.8 secs av.it.: 6.9 + iter # 1 total cpu time : 88.2 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.937E-06 - iter # 2 total cpu time : 90.0 secs av.it.: 11.6 + iter # 2 total cpu time : 88.4 secs av.it.: 11.6 thresh= 1.392E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.344E-07 - iter # 3 total cpu time : 90.2 secs av.it.: 11.9 + iter # 3 total cpu time : 88.7 secs av.it.: 11.9 thresh= 5.783E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.235E-10 - iter # 4 total cpu time : 90.5 secs av.it.: 13.0 + iter # 4 total cpu time : 89.0 secs av.it.: 13.0 thresh= 2.058E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.554E-11 - iter # 5 total cpu time : 90.8 secs av.it.: 11.9 + iter # 5 total cpu time : 89.2 secs av.it.: 11.9 thresh= 5.053E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.651E-13 Inverse dielectric constant at frequency 2.5560 + 0.1000 i Ry @@ -3021,19 +3021,19 @@ Frequency = ( 2.5920, 0.1000) Ry - iter # 1 total cpu time : 90.9 secs av.it.: 6.8 + iter # 1 total cpu time : 89.3 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.865E-06 - iter # 2 total cpu time : 91.1 secs av.it.: 11.8 + iter # 2 total cpu time : 89.6 secs av.it.: 11.8 thresh= 1.366E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.016E-07 - iter # 3 total cpu time : 91.4 secs av.it.: 12.0 + iter # 3 total cpu time : 89.8 secs av.it.: 12.0 thresh= 5.492E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.484E-10 - iter # 4 total cpu time : 91.6 secs av.it.: 13.0 + iter # 4 total cpu time : 90.1 secs av.it.: 13.0 thresh= 2.546E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.969E-11 - iter # 5 total cpu time : 91.9 secs av.it.: 12.0 + iter # 5 total cpu time : 90.3 secs av.it.: 12.0 thresh= 6.300E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.968E-13 Inverse dielectric constant at frequency 2.5920 + 0.1000 i Ry @@ -3051,19 +3051,19 @@ Frequency = ( 2.6280, 0.1000) Ry - iter # 1 total cpu time : 92.0 secs av.it.: 6.8 + iter # 1 total cpu time : 90.5 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.744E-06 - iter # 2 total cpu time : 92.3 secs av.it.: 12.1 + iter # 2 total cpu time : 90.7 secs av.it.: 12.1 thresh= 1.320E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.881E-07 - iter # 3 total cpu time : 92.5 secs av.it.: 12.1 + iter # 3 total cpu time : 91.0 secs av.it.: 12.1 thresh= 5.368E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.473E-10 - iter # 4 total cpu time : 92.8 secs av.it.: 13.1 + iter # 4 total cpu time : 91.3 secs av.it.: 13.1 thresh= 2.339E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.701E-11 - iter # 5 total cpu time : 93.1 secs av.it.: 12.5 + iter # 5 total cpu time : 91.5 secs av.it.: 12.5 thresh= 6.084E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.709E-13 Inverse dielectric constant at frequency 2.6280 + 0.1000 i Ry @@ -3081,19 +3081,19 @@ Frequency = ( 2.6640, 0.1000) Ry - iter # 1 total cpu time : 93.2 secs av.it.: 7.3 + iter # 1 total cpu time : 91.7 secs av.it.: 7.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.577E-06 - iter # 2 total cpu time : 93.5 secs av.it.: 12.0 + iter # 2 total cpu time : 91.9 secs av.it.: 12.0 thresh= 1.256E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.856E-07 - iter # 3 total cpu time : 93.8 secs av.it.: 12.4 + iter # 3 total cpu time : 92.2 secs av.it.: 12.4 thresh= 5.345E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.177E-10 - iter # 4 total cpu time : 94.1 secs av.it.: 13.4 + iter # 4 total cpu time : 92.5 secs av.it.: 13.4 thresh= 2.044E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.248E-11 - iter # 5 total cpu time : 94.3 secs av.it.: 12.5 + iter # 5 total cpu time : 92.7 secs av.it.: 12.5 thresh= 5.699E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.015E-13 Inverse dielectric constant at frequency 2.6640 + 0.1000 i Ry @@ -3111,19 +3111,19 @@ Frequency = ( 2.7000, 0.1000) Ry - iter # 1 total cpu time : 94.5 secs av.it.: 7.6 + iter # 1 total cpu time : 92.9 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.507E-06 - iter # 2 total cpu time : 94.8 secs av.it.: 12.3 + iter # 2 total cpu time : 93.2 secs av.it.: 12.3 thresh= 1.228E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.663E-07 - iter # 3 total cpu time : 95.0 secs av.it.: 12.4 + iter # 3 total cpu time : 93.5 secs av.it.: 12.4 thresh= 5.160E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.677E-10 - iter # 4 total cpu time : 95.3 secs av.it.: 13.6 + iter # 4 total cpu time : 93.8 secs av.it.: 13.6 thresh= 1.918E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-11 - iter # 5 total cpu time : 95.6 secs av.it.: 12.8 + iter # 5 total cpu time : 94.0 secs av.it.: 12.8 thresh= 5.102E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.459E-13 Inverse dielectric constant at frequency 2.7000 + 0.1000 i Ry @@ -3141,19 +3141,19 @@ Frequency = ( 2.7360, 0.1000) Ry - iter # 1 total cpu time : 95.7 secs av.it.: 7.7 + iter # 1 total cpu time : 94.2 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.502E-06 - iter # 2 total cpu time : 96.0 secs av.it.: 12.3 + iter # 2 total cpu time : 94.4 secs av.it.: 12.3 thresh= 1.226E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.370E-07 - iter # 3 total cpu time : 96.3 secs av.it.: 12.6 + iter # 3 total cpu time : 94.7 secs av.it.: 12.6 thresh= 4.868E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.828E-10 - iter # 4 total cpu time : 96.5 secs av.it.: 13.6 + iter # 4 total cpu time : 95.0 secs av.it.: 13.6 thresh= 1.956E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.396E-11 - iter # 5 total cpu time : 96.8 secs av.it.: 13.1 + iter # 5 total cpu time : 95.3 secs av.it.: 13.1 thresh= 4.895E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.441E-13 Inverse dielectric constant at frequency 2.7360 + 0.1000 i Ry @@ -3171,19 +3171,19 @@ Frequency = ( 2.7720, 0.1000) Ry - iter # 1 total cpu time : 97.0 secs av.it.: 7.7 + iter # 1 total cpu time : 95.4 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.405E-06 - iter # 2 total cpu time : 97.3 secs av.it.: 12.4 + iter # 2 total cpu time : 95.7 secs av.it.: 12.4 thresh= 1.185E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.356E-07 - iter # 3 total cpu time : 97.6 secs av.it.: 12.7 + iter # 3 total cpu time : 96.0 secs av.it.: 12.7 thresh= 4.854E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.893E-10 - iter # 4 total cpu time : 97.9 secs av.it.: 14.1 + iter # 4 total cpu time : 96.3 secs av.it.: 14.1 thresh= 1.701E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.281E-12 - iter # 5 total cpu time : 98.1 secs av.it.: 13.2 + iter # 5 total cpu time : 96.6 secs av.it.: 13.2 thresh= 3.046E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.790E-13 Inverse dielectric constant at frequency 2.7720 + 0.1000 i Ry @@ -3201,19 +3201,19 @@ Frequency = ( 2.8080, 0.1000) Ry - iter # 1 total cpu time : 98.3 secs av.it.: 7.8 + iter # 1 total cpu time : 96.7 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E-06 - iter # 2 total cpu time : 98.5 secs av.it.: 12.4 + iter # 2 total cpu time : 97.0 secs av.it.: 12.4 thresh= 1.211E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.010E-07 - iter # 3 total cpu time : 98.8 secs av.it.: 12.8 + iter # 3 total cpu time : 97.2 secs av.it.: 12.8 thresh= 4.483E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.387E-10 - iter # 4 total cpu time : 99.1 secs av.it.: 13.6 + iter # 4 total cpu time : 97.5 secs av.it.: 13.6 thresh= 2.896E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-10 - iter # 5 total cpu time : 99.4 secs av.it.: 12.9 + iter # 5 total cpu time : 97.8 secs av.it.: 12.9 thresh= 1.009E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.620E-13 Inverse dielectric constant at frequency 2.8080 + 0.1000 i Ry @@ -3231,19 +3231,19 @@ Frequency = ( 2.8440, 0.1000) Ry - iter # 1 total cpu time : 99.5 secs av.it.: 7.8 + iter # 1 total cpu time : 97.9 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-06 - iter # 2 total cpu time : 99.8 secs av.it.: 12.5 + iter # 2 total cpu time : 98.2 secs av.it.: 12.5 thresh= 1.175E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.972E-07 - iter # 3 total cpu time : 100.1 secs av.it.: 12.8 + iter # 3 total cpu time : 98.5 secs av.it.: 12.8 thresh= 4.441E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.598E-10 - iter # 4 total cpu time : 100.4 secs av.it.: 13.8 + iter # 4 total cpu time : 98.8 secs av.it.: 13.8 thresh= 2.144E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.342E-11 - iter # 5 total cpu time : 100.7 secs av.it.: 12.5 + iter # 5 total cpu time : 99.1 secs av.it.: 12.5 thresh= 7.964E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-13 Inverse dielectric constant at frequency 2.8440 + 0.1000 i Ry @@ -3261,19 +3261,19 @@ Frequency = ( 2.8800, 0.1000) Ry - iter # 1 total cpu time : 100.8 secs av.it.: 8.0 + iter # 1 total cpu time : 99.2 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.281E-06 - iter # 2 total cpu time : 101.1 secs av.it.: 12.5 + iter # 2 total cpu time : 99.5 secs av.it.: 12.5 thresh= 1.132E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.947E-07 - iter # 3 total cpu time : 101.4 secs av.it.: 12.6 + iter # 3 total cpu time : 99.7 secs av.it.: 12.6 thresh= 4.413E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.890E-10 - iter # 4 total cpu time : 101.7 secs av.it.: 14.1 + iter # 4 total cpu time : 100.0 secs av.it.: 14.1 thresh= 1.375E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-11 - iter # 5 total cpu time : 102.0 secs av.it.: 13.3 + iter # 5 total cpu time : 100.3 secs av.it.: 13.3 thresh= 3.316E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.329E-14 Inverse dielectric constant at frequency 2.8800 + 0.1000 i Ry @@ -3291,19 +3291,19 @@ Frequency = ( 2.9160, 0.1000) Ry - iter # 1 total cpu time : 102.1 secs av.it.: 8.1 + iter # 1 total cpu time : 100.4 secs av.it.: 8.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.205E-06 - iter # 2 total cpu time : 102.4 secs av.it.: 12.6 + iter # 2 total cpu time : 100.7 secs av.it.: 12.6 thresh= 1.098E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.848E-07 - iter # 3 total cpu time : 102.6 secs av.it.: 12.9 + iter # 3 total cpu time : 101.0 secs av.it.: 12.9 thresh= 4.298E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.212E-10 - iter # 4 total cpu time : 102.9 secs av.it.: 14.2 + iter # 4 total cpu time : 101.2 secs av.it.: 14.2 thresh= 1.101E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.288E-12 - iter # 5 total cpu time : 103.2 secs av.it.: 13.1 + iter # 5 total cpu time : 101.5 secs av.it.: 13.1 thresh= 2.071E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.324E-14 Inverse dielectric constant at frequency 2.9160 + 0.1000 i Ry @@ -3321,19 +3321,19 @@ Frequency = ( 2.9520, 0.1000) Ry - iter # 1 total cpu time : 103.4 secs av.it.: 8.0 + iter # 1 total cpu time : 101.7 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.153E-06 - iter # 2 total cpu time : 103.6 secs av.it.: 12.6 + iter # 2 total cpu time : 101.9 secs av.it.: 12.6 thresh= 1.074E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.694E-07 - iter # 3 total cpu time : 103.9 secs av.it.: 13.0 + iter # 3 total cpu time : 102.2 secs av.it.: 13.0 thresh= 4.116E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.513E-10 - iter # 4 total cpu time : 104.2 secs av.it.: 13.9 + iter # 4 total cpu time : 102.5 secs av.it.: 13.9 thresh= 1.230E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.974E-12 - iter # 5 total cpu time : 104.5 secs av.it.: 13.3 + iter # 5 total cpu time : 102.8 secs av.it.: 13.3 thresh= 2.824E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.628E-14 Inverse dielectric constant at frequency 2.9520 + 0.1000 i Ry @@ -3351,19 +3351,19 @@ Frequency = ( 2.9880, 0.1000) Ry - iter # 1 total cpu time : 104.7 secs av.it.: 8.1 + iter # 1 total cpu time : 102.9 secs av.it.: 8.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.082E-06 - iter # 2 total cpu time : 105.0 secs av.it.: 12.6 + iter # 2 total cpu time : 103.2 secs av.it.: 12.6 thresh= 1.040E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.585E-07 - iter # 3 total cpu time : 105.3 secs av.it.: 12.9 + iter # 3 total cpu time : 103.4 secs av.it.: 12.9 thresh= 3.981E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-10 - iter # 4 total cpu time : 105.5 secs av.it.: 14.2 + iter # 4 total cpu time : 103.7 secs av.it.: 14.2 thresh= 1.020E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.954E-12 - iter # 5 total cpu time : 105.8 secs av.it.: 13.3 + iter # 5 total cpu time : 104.0 secs av.it.: 13.3 thresh= 2.440E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.676E-14 Inverse dielectric constant at frequency 2.9880 + 0.1000 i Ry @@ -3381,19 +3381,19 @@ Frequency = ( 3.0240, 0.1000) Ry - iter # 1 total cpu time : 106.0 secs av.it.: 8.0 + iter # 1 total cpu time : 104.1 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.023E-06 - iter # 2 total cpu time : 106.3 secs av.it.: 12.8 + iter # 2 total cpu time : 104.4 secs av.it.: 12.8 thresh= 1.012E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E-07 - iter # 3 total cpu time : 106.6 secs av.it.: 12.9 + iter # 3 total cpu time : 104.7 secs av.it.: 12.9 thresh= 3.829E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.760E-11 - iter # 4 total cpu time : 106.9 secs av.it.: 14.4 + iter # 4 total cpu time : 104.9 secs av.it.: 14.4 thresh= 9.879E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.790E-12 - iter # 5 total cpu time : 107.2 secs av.it.: 13.1 + iter # 5 total cpu time : 105.2 secs av.it.: 13.1 thresh= 2.606E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.409E-14 Inverse dielectric constant at frequency 3.0240 + 0.1000 i Ry @@ -3411,19 +3411,19 @@ Frequency = ( 3.0600, 0.1000) Ry - iter # 1 total cpu time : 107.3 secs av.it.: 8.1 + iter # 1 total cpu time : 105.4 secs av.it.: 8.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.590E-07 - iter # 2 total cpu time : 107.6 secs av.it.: 12.9 + iter # 2 total cpu time : 105.7 secs av.it.: 12.9 thresh= 9.793E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.383E-07 - iter # 3 total cpu time : 107.9 secs av.it.: 13.1 + iter # 3 total cpu time : 105.9 secs av.it.: 13.1 thresh= 3.719E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.968E-11 - iter # 4 total cpu time : 108.2 secs av.it.: 14.5 + iter # 4 total cpu time : 106.2 secs av.it.: 14.5 thresh= 7.725E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.637E-12 - iter # 5 total cpu time : 108.5 secs av.it.: 13.6 + iter # 5 total cpu time : 106.4 secs av.it.: 13.6 thresh= 1.907E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.611E-15 Inverse dielectric constant at frequency 3.0600 + 0.1000 i Ry @@ -3441,19 +3441,19 @@ Frequency = ( 3.0960, 0.1000) Ry - iter # 1 total cpu time : 108.6 secs av.it.: 8.1 + iter # 1 total cpu time : 106.6 secs av.it.: 8.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.146E-07 - iter # 2 total cpu time : 108.9 secs av.it.: 13.0 + iter # 2 total cpu time : 106.8 secs av.it.: 13.0 thresh= 9.563E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.285E-07 - iter # 3 total cpu time : 109.2 secs av.it.: 13.2 + iter # 3 total cpu time : 107.2 secs av.it.: 13.2 thresh= 3.585E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.883E-11 - iter # 4 total cpu time : 109.5 secs av.it.: 14.4 + iter # 4 total cpu time : 107.5 secs av.it.: 14.4 thresh= 8.297E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.105E-12 - iter # 5 total cpu time : 109.8 secs av.it.: 13.8 + iter # 5 total cpu time : 107.8 secs av.it.: 13.8 thresh= 1.762E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.607E-14 Inverse dielectric constant at frequency 3.0960 + 0.1000 i Ry @@ -3471,19 +3471,19 @@ Frequency = ( 3.1320, 0.1000) Ry - iter # 1 total cpu time : 110.0 secs av.it.: 8.1 + iter # 1 total cpu time : 107.9 secs av.it.: 8.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.775E-07 - iter # 2 total cpu time : 110.3 secs av.it.: 13.0 + iter # 2 total cpu time : 108.2 secs av.it.: 13.0 thresh= 9.367E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.191E-07 - iter # 3 total cpu time : 110.6 secs av.it.: 13.2 + iter # 3 total cpu time : 108.5 secs av.it.: 13.2 thresh= 3.451E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-10 - iter # 4 total cpu time : 110.9 secs av.it.: 14.2 + iter # 4 total cpu time : 108.8 secs av.it.: 14.2 thresh= 1.045E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.705E-12 - iter # 5 total cpu time : 111.2 secs av.it.: 13.7 + iter # 5 total cpu time : 109.1 secs av.it.: 13.7 thresh= 1.925E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.138E-14 Inverse dielectric constant at frequency 3.1320 + 0.1000 i Ry @@ -3501,19 +3501,19 @@ Frequency = ( 3.1680, 0.1000) Ry - iter # 1 total cpu time : 111.7 secs av.it.: 8.0 + iter # 1 total cpu time : 109.2 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.425E-07 - iter # 2 total cpu time : 111.9 secs av.it.: 13.1 + iter # 2 total cpu time : 109.5 secs av.it.: 13.1 thresh= 9.179E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-07 - iter # 3 total cpu time : 112.2 secs av.it.: 13.3 + iter # 3 total cpu time : 109.8 secs av.it.: 13.3 thresh= 3.310E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.649E-10 - iter # 4 total cpu time : 112.5 secs av.it.: 14.1 + iter # 4 total cpu time : 110.1 secs av.it.: 14.1 thresh= 1.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.719E-12 - iter # 5 total cpu time : 112.8 secs av.it.: 14.0 + iter # 5 total cpu time : 110.4 secs av.it.: 14.0 thresh= 1.928E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.674E-15 Inverse dielectric constant at frequency 3.1680 + 0.1000 i Ry @@ -3531,19 +3531,19 @@ Frequency = ( 3.2040, 0.1000) Ry - iter # 1 total cpu time : 113.0 secs av.it.: 7.9 + iter # 1 total cpu time : 110.6 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.071E-07 - iter # 2 total cpu time : 113.3 secs av.it.: 13.4 + iter # 2 total cpu time : 110.8 secs av.it.: 13.4 thresh= 8.984E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-07 - iter # 3 total cpu time : 113.5 secs av.it.: 13.0 + iter # 3 total cpu time : 111.1 secs av.it.: 13.0 thresh= 3.167E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.027E-10 - iter # 4 total cpu time : 113.9 secs av.it.: 14.3 + iter # 4 total cpu time : 111.4 secs av.it.: 14.3 thresh= 1.424E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.495E-12 - iter # 5 total cpu time : 114.1 secs av.it.: 13.5 + iter # 5 total cpu time : 111.6 secs av.it.: 13.5 thresh= 2.120E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.620E-15 Inverse dielectric constant at frequency 3.2040 + 0.1000 i Ry @@ -3561,19 +3561,19 @@ Frequency = ( 3.2400, 0.1000) Ry - iter # 1 total cpu time : 114.3 secs av.it.: 7.7 + iter # 1 total cpu time : 111.8 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.480E-07 - iter # 2 total cpu time : 114.6 secs av.it.: 13.4 + iter # 2 total cpu time : 112.0 secs av.it.: 13.4 thresh= 8.649E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.796E-08 - iter # 3 total cpu time : 114.9 secs av.it.: 13.0 + iter # 3 total cpu time : 112.3 secs av.it.: 13.0 thresh= 3.130E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.678E-11 - iter # 4 total cpu time : 115.2 secs av.it.: 14.4 + iter # 4 total cpu time : 112.6 secs av.it.: 14.4 thresh= 9.315E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.930E-12 - iter # 5 total cpu time : 115.6 secs av.it.: 13.5 + iter # 5 total cpu time : 112.9 secs av.it.: 13.5 thresh= 1.712E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.204E-15 Inverse dielectric constant at frequency 3.2400 + 0.1000 i Ry @@ -3591,19 +3591,19 @@ Frequency = ( 3.2760, 0.1000) Ry - iter # 1 total cpu time : 115.7 secs av.it.: 7.7 + iter # 1 total cpu time : 113.1 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.740E-07 - iter # 2 total cpu time : 116.0 secs av.it.: 13.3 + iter # 2 total cpu time : 113.3 secs av.it.: 13.3 thresh= 8.210E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.016E-07 - iter # 3 total cpu time : 116.3 secs av.it.: 13.5 + iter # 3 total cpu time : 113.6 secs av.it.: 13.5 thresh= 3.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.391E-11 - iter # 4 total cpu time : 116.6 secs av.it.: 14.7 + iter # 4 total cpu time : 113.9 secs av.it.: 14.7 thresh= 9.160E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.300E-12 - iter # 5 total cpu time : 116.9 secs av.it.: 13.1 + iter # 5 total cpu time : 114.2 secs av.it.: 13.1 thresh= 2.302E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.840E-15 Inverse dielectric constant at frequency 3.2760 + 0.1000 i Ry @@ -3621,19 +3621,19 @@ Frequency = ( 3.3120, 0.1000) Ry - iter # 1 total cpu time : 117.0 secs av.it.: 8.1 + iter # 1 total cpu time : 114.3 secs av.it.: 8.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.760E-07 - iter # 2 total cpu time : 117.4 secs av.it.: 13.5 + iter # 2 total cpu time : 114.6 secs av.it.: 13.5 thresh= 8.222E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.021E-08 - iter # 3 total cpu time : 117.7 secs av.it.: 13.2 + iter # 3 total cpu time : 114.9 secs av.it.: 13.2 thresh= 3.004E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.810E-11 - iter # 4 total cpu time : 118.0 secs av.it.: 15.0 + iter # 4 total cpu time : 115.2 secs av.it.: 15.0 thresh= 6.173E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.877E-12 - iter # 5 total cpu time : 118.3 secs av.it.: 13.2 + iter # 5 total cpu time : 115.5 secs av.it.: 13.2 thresh= 1.370E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.699E-16 Inverse dielectric constant at frequency 3.3120 + 0.1000 i Ry @@ -3651,19 +3651,19 @@ Frequency = ( 3.3480, 0.1000) Ry - iter # 1 total cpu time : 118.4 secs av.it.: 7.9 + iter # 1 total cpu time : 115.6 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.840E-07 - iter # 2 total cpu time : 118.8 secs av.it.: 13.6 + iter # 2 total cpu time : 115.9 secs av.it.: 13.6 thresh= 8.270E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.958E-08 - iter # 3 total cpu time : 119.0 secs av.it.: 13.1 + iter # 3 total cpu time : 116.2 secs av.it.: 13.1 thresh= 2.821E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.069E-10 - iter # 4 total cpu time : 119.3 secs av.it.: 14.6 + iter # 4 total cpu time : 116.4 secs av.it.: 14.6 thresh= 1.438E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.932E-12 - iter # 5 total cpu time : 119.6 secs av.it.: 13.3 + iter # 5 total cpu time : 116.7 secs av.it.: 13.3 thresh= 2.436E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.011E-15 Inverse dielectric constant at frequency 3.3480 + 0.1000 i Ry @@ -3681,19 +3681,19 @@ Frequency = ( 3.3840, 0.1000) Ry - iter # 1 total cpu time : 119.8 secs av.it.: 7.8 + iter # 1 total cpu time : 116.9 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.376E-07 - iter # 2 total cpu time : 120.1 secs av.it.: 13.8 + iter # 2 total cpu time : 117.1 secs av.it.: 13.8 thresh= 7.985E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.117E-08 - iter # 3 total cpu time : 120.3 secs av.it.: 13.2 + iter # 3 total cpu time : 117.4 secs av.it.: 13.2 thresh= 2.849E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.871E-11 - iter # 4 total cpu time : 120.6 secs av.it.: 14.8 + iter # 4 total cpu time : 117.7 secs av.it.: 14.8 thresh= 8.289E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.150E-12 - iter # 5 total cpu time : 120.9 secs av.it.: 13.6 + iter # 5 total cpu time : 118.0 secs av.it.: 13.6 thresh= 1.466E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.908E-16 Inverse dielectric constant at frequency 3.3840 + 0.1000 i Ry @@ -3711,19 +3711,19 @@ Frequency = ( 3.4200, 0.1000) Ry - iter # 1 total cpu time : 121.1 secs av.it.: 7.9 + iter # 1 total cpu time : 118.1 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.018E-07 - iter # 2 total cpu time : 121.4 secs av.it.: 13.6 + iter # 2 total cpu time : 118.4 secs av.it.: 13.6 thresh= 7.757E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.134E-08 - iter # 3 total cpu time : 121.7 secs av.it.: 13.2 + iter # 3 total cpu time : 118.6 secs av.it.: 13.2 thresh= 2.852E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.082E-11 - iter # 4 total cpu time : 122.1 secs av.it.: 15.1 + iter # 4 total cpu time : 118.9 secs av.it.: 15.1 thresh= 4.563E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.780E-12 - iter # 5 total cpu time : 122.4 secs av.it.: 13.6 + iter # 5 total cpu time : 119.2 secs av.it.: 13.6 thresh= 1.334E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.102E-15 Inverse dielectric constant at frequency 3.4200 + 0.1000 i Ry @@ -3741,19 +3741,19 @@ Frequency = ( 3.4560, 0.1000) Ry - iter # 1 total cpu time : 122.5 secs av.it.: 7.9 + iter # 1 total cpu time : 119.4 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.670E-07 - iter # 2 total cpu time : 122.8 secs av.it.: 13.7 + iter # 2 total cpu time : 119.6 secs av.it.: 13.7 thresh= 7.530E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.185E-08 - iter # 3 total cpu time : 123.1 secs av.it.: 13.4 + iter # 3 total cpu time : 119.9 secs av.it.: 13.4 thresh= 2.861E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.441E-11 - iter # 4 total cpu time : 123.5 secs av.it.: 15.1 + iter # 4 total cpu time : 120.2 secs av.it.: 15.1 thresh= 6.664E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-12 - iter # 5 total cpu time : 123.7 secs av.it.: 13.5 + iter # 5 total cpu time : 120.5 secs av.it.: 13.5 thresh= 1.488E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.518E-15 Inverse dielectric constant at frequency 3.4560 + 0.1000 i Ry @@ -3771,19 +3771,19 @@ Frequency = ( 3.4920, 0.1000) Ry - iter # 1 total cpu time : 123.9 secs av.it.: 7.9 + iter # 1 total cpu time : 120.7 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.670E-07 - iter # 2 total cpu time : 124.2 secs av.it.: 14.0 + iter # 2 total cpu time : 120.9 secs av.it.: 14.0 thresh= 7.530E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.432E-08 - iter # 3 total cpu time : 124.5 secs av.it.: 13.6 + iter # 3 total cpu time : 121.3 secs av.it.: 13.6 thresh= 2.726E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.029E-11 - iter # 4 total cpu time : 124.8 secs av.it.: 14.9 + iter # 4 total cpu time : 121.6 secs av.it.: 14.9 thresh= 4.504E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.500E-12 - iter # 5 total cpu time : 125.1 secs av.it.: 13.9 + iter # 5 total cpu time : 121.9 secs av.it.: 13.9 thresh= 1.581E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.389E-15 Inverse dielectric constant at frequency 3.4920 + 0.1000 i Ry @@ -3801,16 +3801,16 @@ Frequency = ( 3.5280, 0.1000) Ry - iter # 1 total cpu time : 125.3 secs av.it.: 7.4 + iter # 1 total cpu time : 122.1 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.415E-07 - iter # 2 total cpu time : 125.6 secs av.it.: 14.0 + iter # 2 total cpu time : 122.4 secs av.it.: 14.0 thresh= 7.358E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.168E-08 - iter # 3 total cpu time : 125.8 secs av.it.: 13.6 + iter # 3 total cpu time : 122.7 secs av.it.: 13.6 thresh= 2.677E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.119E-11 - iter # 4 total cpu time : 126.2 secs av.it.: 15.4 + iter # 4 total cpu time : 123.1 secs av.it.: 15.4 thresh= 3.346E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.942E-13 Inverse dielectric constant at frequency 3.5280 + 0.1000 i Ry @@ -3828,16 +3828,16 @@ Frequency = ( 3.5640, 0.1000) Ry - iter # 1 total cpu time : 126.3 secs av.it.: 7.2 + iter # 1 total cpu time : 123.2 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.209E-07 - iter # 2 total cpu time : 126.7 secs av.it.: 13.7 + iter # 2 total cpu time : 123.5 secs av.it.: 13.7 thresh= 7.217E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.671E-08 - iter # 3 total cpu time : 127.0 secs av.it.: 13.9 + iter # 3 total cpu time : 123.8 secs av.it.: 13.9 thresh= 2.583E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.432E-11 - iter # 4 total cpu time : 127.3 secs av.it.: 15.4 + iter # 4 total cpu time : 124.1 secs av.it.: 15.4 thresh= 3.784E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.358E-13 Inverse dielectric constant at frequency 3.5640 + 0.1000 i Ry @@ -3855,16 +3855,16 @@ Frequency = ( 3.6000, 0.1000) Ry - iter # 1 total cpu time : 127.5 secs av.it.: 7.5 + iter # 1 total cpu time : 124.3 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.929E-07 - iter # 2 total cpu time : 127.7 secs av.it.: 14.1 + iter # 2 total cpu time : 124.6 secs av.it.: 14.1 thresh= 7.020E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.342E-08 - iter # 3 total cpu time : 128.0 secs av.it.: 13.7 + iter # 3 total cpu time : 124.9 secs av.it.: 13.7 thresh= 2.518E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-11 - iter # 4 total cpu time : 128.4 secs av.it.: 15.8 + iter # 4 total cpu time : 125.2 secs av.it.: 15.8 thresh= 3.229E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.523E-13 Inverse dielectric constant at frequency 3.6000 + 0.1000 i Ry @@ -3878,39 +3878,39 @@ Finished linear response calculation... - lr_eels_main : 128.33s CPU 161.80s WALL ( 1 calls) + lr_eels_main : 127.59s CPU 158.27s WALL ( 1 calls) lr_solve_e : 0.00s CPU 0.01s WALL ( 1 calls) - h_psi : 101.04s CPU 110.24s WALL ( 412627 calls) - incdrhoscf : 5.69s CPU 6.07s WALL ( 11070 calls) + h_psi : 100.63s CPU 108.42s WALL ( 412627 calls) + incdrhoscf : 5.97s CPU 6.32s WALL ( 11070 calls) lr_dv_setup : 0.00s CPU 0.00s WALL ( 1 calls) - dv_of_drho : 0.09s CPU 0.09s WALL ( 615 calls) - ortho : 0.40s CPU 0.49s WALL ( 22158 calls) + dv_of_drho : 0.08s CPU 0.09s WALL ( 615 calls) + ortho : 0.40s CPU 0.47s WALL ( 22158 calls) US routines General routines - calbec : 5.15s CPU 5.97s WALL ( 824721 calls) - fft : 0.08s CPU 0.10s WALL ( 1952 calls) - fftw : 93.62s CPU 101.15s WALL ( 1501810 calls) - davcio : 1.47s CPU 22.12s WALL ( 78038 calls) + calbec : 4.87s CPU 5.60s WALL ( 824721 calls) + fft : 0.08s CPU 0.09s WALL ( 1952 calls) + fftw : 94.62s CPU 101.12s WALL ( 1501810 calls) + davcio : 1.50s CPU 21.13s WALL ( 78038 calls) Parallel routines EELS routines - lr_run_nscf : 0.32s CPU 0.38s WALL ( 1 calls) + lr_run_nscf : 0.31s CPU 0.37s WALL ( 1 calls) lr_setup_nsc : 0.00s CPU 0.00s WALL ( 1 calls) lr_dvpsi_eel : 0.00s CPU 0.00s WALL ( 18 calls) lr_smallgq : 0.00s CPU 0.00s WALL ( 1 calls) lr_summary : 0.00s CPU 0.00s WALL ( 1 calls) - turboEELS : 2m 8.33s CPU 2m41.80s WALL + turboEELS : 2m 7.59s CPU 2m38.27s WALL - This run was terminated on: 16:33: 4 15Jul2020 + This run was terminated on: 18: 7:53 15Jul2020 =------------------------------------------------------------------------------= JOB DONE. diff --git a/TDDFPT/examples/example18/run_example b/TDDFPT/examples/example18/run_example index 831574333..99c46c2c6 100755 --- a/TDDFPT/examples/example18/run_example +++ b/TDDFPT/examples/example18/run_example @@ -135,7 +135,7 @@ cat > $PREFIX.tddfpt.in << EOF q3 = 0.0 units = 0 start = 0.0 - finish = 3.6 + end = 3.6 increment = 0.036 epsil = 0.1 /