Program PHONON v.6.2 starts on 19Sep2020 at 18:40: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 40 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 40 Reading data from directory: /scratch/MatSim//dfpt_24_24_137407890/1_1_1_4/dfpt_24_24_137407890.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 14 4 1426 1426 226 Max 15 15 5 1459 1459 249 Sum 595 595 187 57943 57943 9313 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % % % If you are calculating the stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1 / 61 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.041666667 0.024056261 0.000000000 3 0.083333333 0.048112522 0.000000000 4 0.125000000 0.072168784 0.000000000 5 0.166666667 0.096225045 0.000000000 6 0.208333333 0.120281306 0.000000000 7 0.250000000 0.144337567 0.000000000 8 0.291666667 0.168393829 0.000000000 9 0.333333333 0.192450090 0.000000000 10 0.375000000 0.216506351 0.000000000 11 0.416666667 0.240562612 0.000000000 12 0.458333333 0.264618873 0.000000000 13 -0.500000000 -0.288675135 0.000000000 14 0.083333333 -0.000000000 0.000000000 15 0.125000000 0.024056261 0.000000000 16 0.166666667 0.048112522 0.000000000 17 0.208333333 0.072168784 0.000000000 18 0.250000000 0.096225045 0.000000000 19 0.291666667 0.120281306 0.000000000 20 0.333333333 0.144337567 0.000000000 21 0.375000000 0.168393829 0.000000000 22 0.416666667 0.192450090 0.000000000 23 0.458333333 0.216506351 0.000000000 24 0.500000000 0.240562612 0.000000000 25 0.166666667 -0.000000000 0.000000000 26 0.208333333 0.024056261 0.000000000 27 0.250000000 0.048112522 0.000000000 28 0.291666667 0.072168784 0.000000000 29 0.333333333 0.096225045 0.000000000 30 0.375000000 0.120281306 0.000000000 31 0.416666667 0.144337567 0.000000000 32 0.458333333 0.168393829 0.000000000 33 0.500000000 0.192450090 0.000000000 34 0.541666667 0.216506351 0.000000000 35 0.250000000 0.000000000 0.000000000 36 0.291666667 0.024056261 0.000000000 37 0.333333333 0.048112522 0.000000000 38 0.375000000 0.072168784 0.000000000 39 0.416666667 0.096225045 0.000000000 40 0.458333333 0.120281306 0.000000000 41 0.500000000 0.144337567 0.000000000 42 0.541666667 0.168393829 0.000000000 43 0.333333333 -0.000000000 0.000000000 44 0.375000000 0.024056261 0.000000000 45 0.416666667 0.048112522 0.000000000 46 0.458333333 0.072168784 0.000000000 47 0.500000000 0.096225045 0.000000000 48 0.541666667 0.120281306 0.000000000 49 0.583333333 0.144337567 0.000000000 50 0.416666667 0.000000000 0.000000000 51 0.458333333 0.024056261 0.000000000 52 0.500000000 0.048112522 0.000000000 53 0.541666667 0.072168784 0.000000000 54 0.583333333 0.096225045 0.000000000 55 0.500000000 0.000000000 0.000000000 56 0.541666667 0.024056261 0.000000000 57 0.583333333 0.048112522 0.000000000 58 0.625000000 0.072168784 0.000000000 59 0.583333333 -0.000000000 0.000000000 60 0.625000000 0.024056261 0.000000000 61 0.666666667 -0.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 title='MyTitle' bravais-lattice index = 0 lattice parameter (alat) = 4.6752 a.u. unit-cell volume = 429.2476 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 100.0000 Ry charge density cut-off = 400.0000 Ry convergence threshold = 1.0E-18 beta = 0.0100 number of iterations used = 8 Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0) celldm(1)= 4.67518 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.5000 -0.8660 0.0000 ) a(2) = ( 0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 4.8504 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 -0.5774 0.0000 ) b(2) = ( 1.0000 0.5774 0.0000 ) b(3) = ( 0.0000 0.0000 0.2062 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0100 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0100 tau( 2) = ( 0.50000 0.28868 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 221.4611 ( 1445 G-vectors) FFT grid: ( 30, 30,150) number of k points= 19 gaussian smearing, width (Ry)= 0.0100 PseudoPot. # 1 for C read from file: /home/MatSim/dhvaneel.visaria/VDW/graphene/df2/C.UPF MD5 check sum: 27a522600988f1ff8828069e1aec5f37 Pseudo is Norm-conserving, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1073 points, 1 beta functions with: l(1) = 1 Mode symmetry, D_6h(6/mmm) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -B_1g Done Representation 2 2 modes -E_2g Done Representation 3 1 modes -A_2u To be done Representation 4 2 modes -E_1u To be done PHONON : 0.68s CPU 4.22s WALL Representation # 3 mode # 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.1541E-27 2.3915E-43 iter # 1 total cpu time : 4.6 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.470E-01 Pert. # 1: Fermi energy shift (Ry) = 2.1541E-27 2.3915E-43 iter # 2 total cpu time : 4.9 secs av.it.: 2.3 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.504E-01 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 1.1958E-43 iter # 3 total cpu time : 5.3 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.561E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 1.1958E-43 iter # 4 total cpu time : 5.7 secs av.it.: 3.0 thresh= 9.778E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.739E-02 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 1.1958E-43 iter # 5 total cpu time : 6.0 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.471E-02 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 1.1958E-43 iter # 6 total cpu time : 6.2 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.645E-03 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 1.1958E-43 iter # 7 total cpu time : 6.5 secs av.it.: 4.3 thresh= 6.815E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.284E-03 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 1.1958E-43 iter # 8 total cpu time : 6.9 secs av.it.: 3.9 thresh= 7.269E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.599E-02 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 1.1958E-43 iter # 9 total cpu time : 7.2 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.722E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 1.1958E-43 iter # 10 total cpu time : 7.5 secs av.it.: 4.6 thresh= 5.218E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.378E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 1.1958E-43 iter # 11 total cpu time : 7.8 secs av.it.: 2.2 thresh= 3.713E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.810E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 12 total cpu time : 8.0 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.283E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 13 total cpu time : 8.3 secs av.it.: 2.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.529E-02 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 1.1958E-43 iter # 14 total cpu time : 8.6 secs av.it.: 2.5 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.829E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 15 total cpu time : 8.9 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.776E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 16 total cpu time : 9.2 secs av.it.: 4.4 thresh= 9.887E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.203E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 17 total cpu time : 9.6 secs av.it.: 4.4 thresh= 9.057E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.273E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 18 total cpu time : 9.9 secs av.it.: 3.0 thresh= 3.568E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.887E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 19 total cpu time : 10.1 secs av.it.: 1.0 thresh= 7.673E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.952E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 20 total cpu time : 10.4 secs av.it.: 3.9 thresh= 8.338E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.777E+00 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 21 total cpu time : 10.7 secs av.it.: 2.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.499E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 22 total cpu time : 11.0 secs av.it.: 3.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.913E+00 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 23 total cpu time : 11.3 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.713E+00 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 2.9894E-44 iter # 24 total cpu time : 11.6 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.431E+00 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 25 total cpu time : 11.9 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.497E+00 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 26 total cpu time : 12.2 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.734E+00 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 27 total cpu time : 12.5 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.101E+00 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 28 total cpu time : 12.8 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.029E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 1.1958E-43 iter # 29 total cpu time : 13.1 secs av.it.: 3.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.166E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 1.1958E-43 iter # 30 total cpu time : 13.4 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.918E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 31 total cpu time : 13.7 secs av.it.: 3.5 thresh= 8.317E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.470E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 32 total cpu time : 14.0 secs av.it.: 3.7 thresh= 3.834E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.703E-03 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 1.1958E-43 iter # 33 total cpu time : 14.3 secs av.it.: 3.5 thresh= 9.329E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.449E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 1.1958E-43 iter # 34 total cpu time : 14.6 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.755E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 1.1958E-43 iter # 35 total cpu time : 14.9 secs av.it.: 1.4 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.044E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 1.1958E-43 iter # 36 total cpu time : 15.2 secs av.it.: 3.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.434E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 37 total cpu time : 15.5 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.455E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 38 total cpu time : 15.7 secs av.it.: 2.0 thresh= 4.955E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.985E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 39 total cpu time : 16.0 secs av.it.: 3.0 thresh= 5.464E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.378E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 40 total cpu time : 16.3 secs av.it.: 3.6 thresh= 7.986E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.684E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 41 total cpu time : 16.6 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.735E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 42 total cpu time : 16.9 secs av.it.: 3.6 thresh= 4.165E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.204E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 43 total cpu time : 17.2 secs av.it.: 1.0 thresh= 7.214E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.116E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 44 total cpu time : 17.5 secs av.it.: 4.4 thresh= 7.152E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.750E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 45 total cpu time : 17.8 secs av.it.: 2.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.712E-02 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 46 total cpu time : 18.1 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.147E-02 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 47 total cpu time : 18.4 secs av.it.: 2.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.358E-02 Pert. # 1: Fermi energy shift (Ry) = -3.3658E-29 5.9789E-44 iter # 48 total cpu time : 18.7 secs av.it.: 3.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.512E-02 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 49 total cpu time : 18.9 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.361E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 50 total cpu time : 19.2 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.009E-01 Pert. # 1: Fermi energy shift (Ry) = 8.4145E-30 5.9789E-44 iter # 51 total cpu time : 19.5 secs av.it.: 2.4 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.753E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 52 total cpu time : 19.8 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.303E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 53 total cpu time : 20.1 secs av.it.: 3.7 thresh= 4.799E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.994E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 54 total cpu time : 20.5 secs av.it.: 3.0 thresh= 4.465E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.503E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 55 total cpu time : 20.8 secs av.it.: 2.2 thresh= 7.418E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.173E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 56 total cpu time : 21.1 secs av.it.: 1.0 thresh= 5.633E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.200E-02 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 57 total cpu time : 21.3 secs av.it.: 2.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.112E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 58 total cpu time : 21.6 secs av.it.: 2.1 thresh= 9.006E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.484E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 59 total cpu time : 21.9 secs av.it.: 2.0 thresh= 6.696E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.597E-03 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 60 total cpu time : 22.2 secs av.it.: 3.4 thresh= 6.780E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.622E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 61 total cpu time : 22.5 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.262E-02 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 62 total cpu time : 22.8 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.941E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 63 total cpu time : 23.1 secs av.it.: 2.2 thresh= 9.456E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.859E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 1.1958E-43 iter # 64 total cpu time : 23.4 secs av.it.: 4.3 thresh= 9.412E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.122E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 65 total cpu time : 23.7 secs av.it.: 2.6 thresh= 6.421E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.248E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 66 total cpu time : 23.9 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.343E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 67 total cpu time : 24.2 secs av.it.: 1.8 thresh= 9.666E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.449E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 68 total cpu time : 24.5 secs av.it.: 2.0 thresh= 6.670E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.605E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 69 total cpu time : 24.8 secs av.it.: 1.0 thresh= 8.721E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.341E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 70 total cpu time : 25.1 secs av.it.: 3.6 thresh= 8.568E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.614E-01 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 71 total cpu time : 25.4 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.061E-01 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 1.1958E-43 iter # 72 total cpu time : 25.6 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.041E-02 Pert. # 1: Fermi energy shift (Ry) = 1.6829E-29 5.9789E-44 iter # 73 total cpu time : 26.0 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.764E-01 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 74 total cpu time : 26.3 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.357E-01 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 75 total cpu time : 26.5 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.812E-01 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 76 total cpu time : 26.8 secs av.it.: 2.4 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.059E-01 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 77 total cpu time : 27.1 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.216E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 1.1958E-43 iter # 78 total cpu time : 27.4 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.724E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 1.1958E-43 iter # 79 total cpu time : 27.7 secs av.it.: 3.2 thresh= 4.152E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.045E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 80 total cpu time : 28.0 secs av.it.: 2.0 thresh= 3.232E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.170E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 81 total cpu time : 28.3 secs av.it.: 2.2 thresh= 3.421E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.705E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 1.1958E-43 iter # 82 total cpu time : 28.6 secs av.it.: 3.0 thresh= 7.553E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.949E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 1.1958E-43 iter # 83 total cpu time : 28.8 secs av.it.: 1.0 thresh= 8.336E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.960E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 84 total cpu time : 29.1 secs av.it.: 2.0 thresh= 8.342E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.658E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 85 total cpu time : 29.4 secs av.it.: 3.8 thresh= 9.305E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.727E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 86 total cpu time : 29.7 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.993E-02 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 5.9789E-44 iter # 87 total cpu time : 30.0 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.108E-01 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 88 total cpu time : 30.3 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.013E-01 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 5.9789E-44 iter # 89 total cpu time : 30.6 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.531E-01 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 90 total cpu time : 30.9 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.080E-01 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 91 total cpu time : 31.2 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.078E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 92 total cpu time : 31.5 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.276E-03 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 93 total cpu time : 31.8 secs av.it.: 3.6 thresh= 9.631E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.190E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 94 total cpu time : 32.1 secs av.it.: 2.2 thresh= 4.679E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.203E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 95 total cpu time : 32.3 secs av.it.: 1.1 thresh= 9.057E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.123E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 96 total cpu time : 32.6 secs av.it.: 2.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.182E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 97 total cpu time : 32.9 secs av.it.: 2.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.572E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 98 total cpu time : 33.2 secs av.it.: 4.2 thresh= 3.965E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.429E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 99 total cpu time : 33.5 secs av.it.: 5.1 thresh= 1.852E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.126E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 100 total cpu time : 33.9 secs av.it.: 5.4 thresh= 3.356E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.988E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 101 total cpu time : 34.2 secs av.it.: 3.0 thresh= 9.481E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.119E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 102 total cpu time : 34.5 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.369E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 103 total cpu time : 34.8 secs av.it.: 3.8 thresh= 2.317E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.309E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 104 total cpu time : 35.1 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.335E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 2.9894E-44 iter # 105 total cpu time : 35.4 secs av.it.: 1.1 thresh= 6.584E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.672E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 2.9894E-44 iter # 106 total cpu time : 35.7 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.694E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 107 total cpu time : 36.0 secs av.it.: 3.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.603E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 108 total cpu time : 36.3 secs av.it.: 4.5 thresh= 5.102E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.537E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 109 total cpu time : 36.6 secs av.it.: 3.4 thresh= 3.921E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.985E-02 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 110 total cpu time : 36.9 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.396E-01 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 111 total cpu time : 37.2 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.388E-01 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 112 total cpu time : 37.5 secs av.it.: 2.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.947E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 113 total cpu time : 37.8 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.028E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 114 total cpu time : 38.1 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.468E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 115 total cpu time : 38.4 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.169E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 116 total cpu time : 38.7 secs av.it.: 2.9 thresh= 4.658E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.859E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 117 total cpu time : 39.0 secs av.it.: 2.0 thresh= 1.964E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.379E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 118 total cpu time : 39.2 secs av.it.: 2.9 thresh= 3.062E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.096E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 119 total cpu time : 39.6 secs av.it.: 3.7 thresh= 4.579E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.624E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 120 total cpu time : 39.9 secs av.it.: 4.6 thresh= 4.030E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.241E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 121 total cpu time : 40.2 secs av.it.: 2.9 thresh= 5.693E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.678E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 122 total cpu time : 40.5 secs av.it.: 3.9 thresh= 9.838E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.345E-02 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 123 total cpu time : 40.8 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.734E-04 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 124 total cpu time : 41.1 secs av.it.: 3.2 thresh= 2.176E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.001E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 125 total cpu time : 41.4 secs av.it.: 3.5 thresh= 5.478E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.909E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 126 total cpu time : 41.7 secs av.it.: 3.5 thresh= 8.893E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.467E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 127 total cpu time : 42.0 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.604E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 128 total cpu time : 42.3 secs av.it.: 3.3 thresh= 6.003E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.796E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 129 total cpu time : 42.6 secs av.it.: 3.9 thresh= 7.613E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.876E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 130 total cpu time : 42.9 secs av.it.: 3.0 thresh= 6.226E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.002E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 131 total cpu time : 43.2 secs av.it.: 3.0 thresh= 3.165E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.044E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 132 total cpu time : 43.4 secs av.it.: 2.0 thresh= 6.359E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.561E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 133 total cpu time : 43.7 secs av.it.: 2.6 thresh= 8.695E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.709E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 2.9894E-44 iter # 134 total cpu time : 44.0 secs av.it.: 3.0 thresh= 8.191E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.336E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 2.9894E-44 iter # 135 total cpu time : 44.3 secs av.it.: 2.0 thresh= 6.585E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.606E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 2.9894E-44 iter # 136 total cpu time : 44.6 secs av.it.: 1.8 thresh= 5.105E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.395E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 137 total cpu time : 44.8 secs av.it.: 3.0 thresh= 9.163E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.564E-04 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 2.9894E-44 iter # 138 total cpu time : 45.2 secs av.it.: 5.2 thresh= 2.359E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.974E-03 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 2.9894E-44 iter # 139 total cpu time : 45.4 secs av.it.: 1.0 thresh= 7.729E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.879E-03 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 2.9894E-44 iter # 140 total cpu time : 45.7 secs av.it.: 4.0 thresh= 7.668E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.101E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 2.9894E-44 iter # 141 total cpu time : 46.0 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.819E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 142 total cpu time : 46.4 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.999E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 143 total cpu time : 46.7 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.135E-01 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 144 total cpu time : 46.9 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.128E-01 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 145 total cpu time : 47.2 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.168E-01 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 146 total cpu time : 47.5 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.032E-01 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 147 total cpu time : 47.8 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.099E-01 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 148 total cpu time : 48.1 secs av.it.: 3.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.771E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 149 total cpu time : 48.4 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.711E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 150 total cpu time : 48.7 secs av.it.: 1.9 thresh= 9.333E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.378E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 151 total cpu time : 49.0 secs av.it.: 3.3 thresh= 2.716E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.711E-02 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 152 total cpu time : 49.3 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.088E-03 Pert. # 1: Fermi energy shift (Ry) = -3.3658E-29 5.9789E-44 iter # 153 total cpu time : 49.6 secs av.it.: 3.0 thresh= 4.569E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.361E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 154 total cpu time : 49.9 secs av.it.: 3.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.168E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 155 total cpu time : 50.3 secs av.it.: 3.0 thresh= 3.417E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.069E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 156 total cpu time : 50.6 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.019E-02 Pert. # 1: Fermi energy shift (Ry) = 8.4145E-30 5.9789E-44 iter # 157 total cpu time : 50.9 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.126E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 158 total cpu time : 51.1 secs av.it.: 1.5 thresh= 6.423E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.790E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 159 total cpu time : 51.4 secs av.it.: 1.9 thresh= 8.240E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.241E-03 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 160 total cpu time : 51.7 secs av.it.: 3.4 thresh= 3.523E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.948E-03 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 161 total cpu time : 52.0 secs av.it.: 1.0 thresh= 7.712E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.451E-03 Pert. # 1: Fermi energy shift (Ry) = 5.2591E-31 5.9789E-44 iter # 162 total cpu time : 52.3 secs av.it.: 3.0 thresh= 4.950E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.607E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 163 total cpu time : 52.6 secs av.it.: 4.5 thresh= 2.758E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.832E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 164 total cpu time : 52.9 secs av.it.: 5.1 thresh= 5.322E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.558E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 165 total cpu time : 53.2 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.045E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 166 total cpu time : 53.5 secs av.it.: 3.9 thresh= 3.232E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.316E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 167 total cpu time : 53.8 secs av.it.: 3.6 thresh= 3.627E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.561E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 168 total cpu time : 54.1 secs av.it.: 1.0 thresh= 6.754E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.631E-03 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 169 total cpu time : 54.4 secs av.it.: 3.6 thresh= 6.805E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.372E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 170 total cpu time : 54.7 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.526E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 171 total cpu time : 54.9 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.381E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 172 total cpu time : 55.2 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.841E-01 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 173 total cpu time : 55.5 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.103E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 174 total cpu time : 55.8 secs av.it.: 1.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.884E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 175 total cpu time : 56.1 secs av.it.: 2.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.792E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 2.9894E-44 iter # 176 total cpu time : 56.4 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.001E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 177 total cpu time : 56.7 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.075E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 178 total cpu time : 56.9 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.056E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 179 total cpu time : 57.3 secs av.it.: 4.5 thresh= 4.534E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.870E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 180 total cpu time : 57.5 secs av.it.: 2.6 thresh= 8.289E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.214E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 181 total cpu time : 57.9 secs av.it.: 4.0 thresh= 8.493E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.610E-03 Pert. # 1: Fermi energy shift (Ry) = 1.6829E-29 5.9789E-44 iter # 182 total cpu time : 58.1 secs av.it.: 2.9 thresh= 7.490E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.124E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 183 total cpu time : 58.4 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.344E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 184 total cpu time : 58.7 secs av.it.: 2.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.648E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 185 total cpu time : 59.0 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.681E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 2.9894E-44 iter # 186 total cpu time : 59.3 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.968E-01 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 187 total cpu time : 59.6 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.243E-01 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 2.9894E-44 iter # 188 total cpu time : 59.9 secs av.it.: 2.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.456E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 2.9894E-44 iter # 189 total cpu time : 60.2 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.720E-02 Pert. # 1: Fermi energy shift (Ry) = 8.4145E-30 2.9894E-44 iter # 190 total cpu time : 60.5 secs av.it.: 2.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.878E-02 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 2.9894E-44 iter # 191 total cpu time : 60.7 secs av.it.: 1.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.168E-01 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 192 total cpu time : 61.0 secs av.it.: 2.5 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.058E-01 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 2.9894E-44 iter # 193 total cpu time : 61.3 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.838E-02 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 2.9894E-44 iter # 194 total cpu time : 61.5 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.179E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 195 total cpu time : 61.8 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.010E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 196 total cpu time : 62.1 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.007E-02 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 -7.4736E-45 iter # 197 total cpu time : 62.4 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.325E-01 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 7.4736E-45 iter # 198 total cpu time : 62.7 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.516E-01 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 -3.7368E-45 iter # 199 total cpu time : 63.0 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.657E-01 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 5.9789E-44 iter # 200 total cpu time : 63.3 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.252E-01 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 201 total cpu time : 63.6 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.219E-01 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 202 total cpu time : 63.9 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.722E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 2.9894E-44 iter # 203 total cpu time : 64.2 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.504E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 204 total cpu time : 64.5 secs av.it.: 2.4 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.232E-01 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 2.9894E-44 iter # 205 total cpu time : 64.8 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.692E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 2.9894E-44 iter # 206 total cpu time : 65.1 secs av.it.: 3.5 thresh= 4.114E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.401E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 2.9894E-44 iter # 207 total cpu time : 65.5 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.499E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 2.9894E-44 iter # 208 total cpu time : 65.9 secs av.it.: 3.6 thresh= 4.999E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.174E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 2.9894E-44 iter # 209 total cpu time : 66.2 secs av.it.: 3.1 thresh= 3.427E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.005E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 2.9894E-44 iter # 210 total cpu time : 66.4 secs av.it.: 2.1 thresh= 5.482E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.610E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 2.9894E-44 iter # 211 total cpu time : 66.7 secs av.it.: 3.3 thresh= 8.130E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.125E-02 Pert. # 1: Fermi energy shift (Ry) = -2.1036E-30 5.9789E-44 iter # 212 total cpu time : 67.0 secs av.it.: 3.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.748E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 213 total cpu time : 67.4 secs av.it.: 4.1 thresh= 4.181E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.520E-02 Pert. # 1: Fermi energy shift (Ry) = -1.6829E-29 5.9789E-44 iter # 214 total cpu time : 67.6 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.668E-01 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 215 total cpu time : 67.9 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.151E-03 Pert. # 1: Fermi energy shift (Ry) = -3.3658E-29 5.9789E-44 iter # 216 total cpu time : 68.2 secs av.it.: 3.7 thresh= 7.177E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.435E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 217 total cpu time : 68.5 secs av.it.: 3.5 thresh= 7.372E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.608E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 218 total cpu time : 68.9 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.382E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 219 total cpu time : 69.2 secs av.it.: 3.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.500E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 220 total cpu time : 69.4 secs av.it.: 2.0 thresh= 3.873E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.655E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 221 total cpu time : 69.7 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.898E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 222 total cpu time : 70.0 secs av.it.: 3.0 thresh= 6.999E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.087E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 223 total cpu time : 70.4 secs av.it.: 4.2 thresh= 2.022E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.696E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 224 total cpu time : 70.7 secs av.it.: 4.4 thresh= 5.192E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.011E-03 Pert. # 1: Fermi energy shift (Ry) = 8.4145E-30 5.9789E-44 iter # 225 total cpu time : 70.9 secs av.it.: 1.7 thresh= 4.485E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.158E-03 Pert. # 1: Fermi energy shift (Ry) = 8.4145E-30 5.9789E-44 iter # 226 total cpu time : 71.2 secs av.it.: 1.0 thresh= 4.645E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.196E-03 Pert. # 1: Fermi energy shift (Ry) = -3.3658E-29 5.9789E-44 iter # 227 total cpu time : 71.5 secs av.it.: 4.0 thresh= 4.686E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.441E-01 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 228 total cpu time : 71.8 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.234E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 229 total cpu time : 72.0 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.970E-02 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 230 total cpu time : 72.3 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.007E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 231 total cpu time : 72.6 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.646E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 232 total cpu time : 72.9 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.518E-01 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 233 total cpu time : 73.2 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.085E-01 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 234 total cpu time : 73.5 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.353E-01 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 1.1958E-43 iter # 235 total cpu time : 73.8 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.208E-02 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 1.1958E-43 iter # 236 total cpu time : 74.1 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.392E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 1.1958E-43 iter # 237 total cpu time : 74.4 secs av.it.: 3.6 thresh= 7.343E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.403E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 1.1958E-43 iter # 238 total cpu time : 74.7 secs av.it.: 4.4 thresh= 5.833E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.773E-04 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 239 total cpu time : 75.0 secs av.it.: 2.0 thresh= 3.126E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.571E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 1.1958E-43 iter # 240 total cpu time : 75.3 secs av.it.: 4.4 thresh= 3.964E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.688E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 241 total cpu time : 75.7 secs av.it.: 5.0 thresh= 3.112E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.255E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 242 total cpu time : 76.0 secs av.it.: 4.6 thresh= 4.749E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.347E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 243 total cpu time : 76.3 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.358E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 244 total cpu time : 76.6 secs av.it.: 4.2 thresh= 6.602E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.447E-02 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 245 total cpu time : 76.9 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.104E-02 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 246 total cpu time : 77.2 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.348E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 247 total cpu time : 77.4 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.284E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 248 total cpu time : 77.7 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.957E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 249 total cpu time : 78.0 secs av.it.: 1.0 thresh= 8.920E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.235E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 250 total cpu time : 78.3 secs av.it.: 4.0 thresh= 9.075E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.883E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 251 total cpu time : 78.6 secs av.it.: 4.6 thresh= 6.988E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.023E-01 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 252 total cpu time : 78.9 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.678E-01 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 1.1958E-43 iter # 253 total cpu time : 79.2 secs av.it.: 2.5 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.994E-02 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 254 total cpu time : 79.5 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.820E-03 Pert. # 1: Fermi energy shift (Ry) = -4.2073E-30 5.9789E-44 iter # 255 total cpu time : 79.8 secs av.it.: 3.1 thresh= 9.909E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.557E-01 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 256 total cpu time : 80.2 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.561E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 257 total cpu time : 80.6 secs av.it.: 4.3 thresh= 5.967E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.828E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 258 total cpu time : 80.9 secs av.it.: 4.6 thresh= 4.275E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.545E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 259 total cpu time : 81.2 secs av.it.: 2.1 thresh= 6.741E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.373E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 260 total cpu time : 81.5 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.096E-02 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 5.9789E-44 iter # 261 total cpu time : 81.7 secs av.it.: 1.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.078E-01 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 5.9789E-44 iter # 262 total cpu time : 82.0 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.856E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 263 total cpu time : 82.3 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.209E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 264 total cpu time : 82.6 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.005E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 265 total cpu time : 82.8 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.017E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 266 total cpu time : 83.1 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.346E-02 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 5.9789E-44 iter # 267 total cpu time : 83.4 secs av.it.: 2.4 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.808E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 268 total cpu time : 83.7 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.535E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 269 total cpu time : 84.0 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.207E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 270 total cpu time : 84.3 secs av.it.: 2.4 thresh= 2.865E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.120E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 271 total cpu time : 84.6 secs av.it.: 3.0 thresh= 4.604E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.470E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 272 total cpu time : 84.8 secs av.it.: 1.6 thresh= 2.733E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.367E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 273 total cpu time : 85.1 secs av.it.: 3.5 thresh= 2.090E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.047E-03 Pert. # 1: Fermi energy shift (Ry) = 8.4145E-30 5.9789E-44 iter # 274 total cpu time : 85.5 secs av.it.: 4.5 thresh= 3.236E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.693E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 275 total cpu time : 85.8 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.676E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 276 total cpu time : 86.1 secs av.it.: 3.3 thresh= 9.837E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.942E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 277 total cpu time : 86.4 secs av.it.: 4.4 thresh= 6.279E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.650E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 278 total cpu time : 86.7 secs av.it.: 2.9 thresh= 9.823E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.358E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 279 total cpu time : 86.9 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.459E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 280 total cpu time : 87.2 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.402E-02 Pert. # 1: Fermi energy shift (Ry) = 8.4145E-30 5.9789E-44 iter # 281 total cpu time : 87.5 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.122E-02 Pert. # 1: Fermi energy shift (Ry) = -1.6829E-29 5.9789E-44 iter # 282 total cpu time : 87.7 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.819E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 283 total cpu time : 88.0 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.298E-01 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 284 total cpu time : 88.3 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.448E-01 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 285 total cpu time : 88.6 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.874E-01 Pert. # 1: Fermi energy shift (Ry) = 1.6829E-29 5.9789E-44 iter # 286 total cpu time : 88.9 secs av.it.: 2.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.730E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 287 total cpu time : 89.2 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.579E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 288 total cpu time : 89.5 secs av.it.: 1.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.392E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 289 total cpu time : 89.8 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.006E-03 Pert. # 1: Fermi energy shift (Ry) = 1.6829E-29 5.9789E-44 iter # 290 total cpu time : 90.1 secs av.it.: 3.6 thresh= 6.329E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.428E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 291 total cpu time : 90.3 secs av.it.: 1.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.960E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 292 total cpu time : 90.6 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.816E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 293 total cpu time : 90.9 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.778E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 294 total cpu time : 91.2 secs av.it.: 1.3 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.964E-04 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 295 total cpu time : 91.5 secs av.it.: 4.3 thresh= 2.442E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.243E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 296 total cpu time : 91.8 secs av.it.: 4.2 thresh= 1.801E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.976E-04 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 297 total cpu time : 92.1 secs av.it.: 5.0 thresh= 1.725E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.334E-03 Pert. # 1: Fermi energy shift (Ry) = -3.3658E-29 5.9789E-44 iter # 298 total cpu time : 92.4 secs av.it.: 1.2 thresh= 3.653E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.926E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 299 total cpu time : 92.7 secs av.it.: 2.9 thresh= 8.322E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.624E-02 Pert. # 1: Fermi energy shift (Ry) = -1.6829E-29 5.9789E-44 iter # 300 total cpu time : 93.0 secs av.it.: 1.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.836E-03 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 301 total cpu time : 93.3 secs av.it.: 2.9 thresh= 6.954E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.346E-03 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 302 total cpu time : 93.5 secs av.it.: 1.0 thresh= 7.312E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.759E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 303 total cpu time : 93.8 secs av.it.: 4.4 thresh= 6.131E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.689E-02 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 304 total cpu time : 94.1 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.704E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 305 total cpu time : 94.4 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.493E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 306 total cpu time : 94.7 secs av.it.: 2.1 thresh= 4.993E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.900E-03 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 307 total cpu time : 95.0 secs av.it.: 3.0 thresh= 7.681E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.222E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 308 total cpu time : 95.4 secs av.it.: 4.8 thresh= 1.491E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.401E-03 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 309 total cpu time : 95.7 secs av.it.: 2.9 thresh= 7.349E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.110E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 310 total cpu time : 96.0 secs av.it.: 1.9 thresh= 3.332E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.184E-04 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 311 total cpu time : 96.2 secs av.it.: 1.7 thresh= 1.784E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.500E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 312 total cpu time : 96.5 secs av.it.: 4.1 thresh= 1.581E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.493E-05 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 313 total cpu time : 96.8 secs av.it.: 1.2 thresh= 9.216E-04 alpha_mix = 0.010 |ddv_scf|^2 = 4.319E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 314 total cpu time : 97.1 secs av.it.: 3.7 thresh= 2.078E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.586E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 315 total cpu time : 97.4 secs av.it.: 3.0 thresh= 2.363E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.794E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 316 total cpu time : 97.7 secs av.it.: 3.1 thresh= 6.924E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.115E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 317 total cpu time : 98.0 secs av.it.: 1.4 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.967E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 318 total cpu time : 98.3 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.102E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 319 total cpu time : 98.6 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.339E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 320 total cpu time : 98.9 secs av.it.: 3.6 thresh= 9.132E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.375E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 321 total cpu time : 99.2 secs av.it.: 3.1 thresh= 4.873E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.377E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 322 total cpu time : 99.5 secs av.it.: 2.7 thresh= 4.875E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.104E-04 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 323 total cpu time : 99.8 secs av.it.: 3.4 thresh= 1.450E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.998E-03 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 324 total cpu time : 100.0 secs av.it.: 1.0 thresh= 4.470E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.686E-03 Pert. # 1: Fermi energy shift (Ry) = 1.6829E-29 5.9789E-44 iter # 325 total cpu time : 100.3 secs av.it.: 2.0 thresh= 4.106E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.518E-02 Pert. # 1: Fermi energy shift (Ry) = 1.6829E-29 5.9789E-44 iter # 326 total cpu time : 100.6 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.503E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 327 total cpu time : 100.9 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.713E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 328 total cpu time : 101.2 secs av.it.: 2.9 thresh= 9.856E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.170E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 329 total cpu time : 101.5 secs av.it.: 3.0 thresh= 4.659E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.623E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 330 total cpu time : 101.8 secs av.it.: 3.1 thresh= 8.731E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.417E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 331 total cpu time : 102.1 secs av.it.: 4.3 thresh= 4.916E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.743E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 332 total cpu time : 102.3 secs av.it.: 1.1 thresh= 9.350E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.753E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 333 total cpu time : 102.7 secs av.it.: 4.4 thresh= 6.894E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.865E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 334 total cpu time : 103.0 secs av.it.: 3.8 thresh= 6.975E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.479E-02 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 335 total cpu time : 103.2 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.349E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 336 total cpu time : 103.5 secs av.it.: 1.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.651E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 337 total cpu time : 103.8 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.170E-01 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 338 total cpu time : 104.1 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.146E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 339 total cpu time : 104.4 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.797E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 2.9894E-44 iter # 340 total cpu time : 104.7 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.775E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 341 total cpu time : 105.0 secs av.it.: 3.3 thresh= 8.231E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.438E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 342 total cpu time : 105.3 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.687E-03 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 343 total cpu time : 105.6 secs av.it.: 3.8 thresh= 6.072E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.533E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 344 total cpu time : 105.9 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.582E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 345 total cpu time : 106.2 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.262E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 346 total cpu time : 106.5 secs av.it.: 3.3 thresh= 8.522E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.436E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 347 total cpu time : 106.7 secs av.it.: 1.0 thresh= 9.714E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.283E-03 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 348 total cpu time : 107.1 secs av.it.: 3.4 thresh= 9.635E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.470E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 349 total cpu time : 107.3 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.771E-02 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 350 total cpu time : 107.6 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.576E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 351 total cpu time : 107.9 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.565E-02 Pert. # 1: Fermi energy shift (Ry) = 4.2073E-30 5.9789E-44 iter # 352 total cpu time : 108.1 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.138E-01 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 353 total cpu time : 108.4 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.466E-02 Pert. # 1: Fermi energy shift (Ry) = -3.3658E-29 5.9789E-44 iter # 354 total cpu time : 108.7 secs av.it.: 2.5 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.715E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 355 total cpu time : 109.0 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.568E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 356 total cpu time : 109.3 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.340E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 357 total cpu time : 109.6 secs av.it.: 3.4 thresh= 4.837E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.822E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 358 total cpu time : 109.9 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.474E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 359 total cpu time : 110.2 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.565E-03 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 360 total cpu time : 110.5 secs av.it.: 3.6 thresh= 5.065E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.821E-02 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 361 total cpu time : 110.8 secs av.it.: 2.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.072E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 362 total cpu time : 111.1 secs av.it.: 3.0 thresh= 3.274E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.997E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 363 total cpu time : 111.4 secs av.it.: 4.0 thresh= 2.449E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.980E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 364 total cpu time : 111.7 secs av.it.: 4.2 thresh= 2.997E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.014E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 365 total cpu time : 112.0 secs av.it.: 4.0 thresh= 1.007E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.479E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 366 total cpu time : 112.4 secs av.it.: 3.9 thresh= 1.216E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.380E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 367 total cpu time : 112.7 secs av.it.: 3.9 thresh= 1.543E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.601E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 368 total cpu time : 113.0 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.218E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 369 total cpu time : 113.3 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.180E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 370 total cpu time : 113.5 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.681E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 371 total cpu time : 113.8 secs av.it.: 2.0 thresh= 8.174E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.769E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 372 total cpu time : 114.1 secs av.it.: 1.4 thresh= 6.139E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.022E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 373 total cpu time : 114.4 secs av.it.: 2.8 thresh= 8.380E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.462E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 374 total cpu time : 114.7 secs av.it.: 3.0 thresh= 3.823E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.764E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 375 total cpu time : 115.0 secs av.it.: 4.1 thresh= 4.200E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.723E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 376 total cpu time : 115.3 secs av.it.: 3.9 thresh= 6.873E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.337E-04 Pert. # 1: Fermi energy shift (Ry) = -1.0518E-30 5.9789E-44 iter # 377 total cpu time : 115.6 secs av.it.: 4.3 thresh= 2.310E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.195E-04 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 378 total cpu time : 115.9 secs av.it.: 2.9 thresh= 1.787E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.393E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 379 total cpu time : 116.2 secs av.it.: 3.1 thresh= 3.065E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.505E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 380 total cpu time : 116.5 secs av.it.: 2.6 thresh= 5.920E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.759E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 381 total cpu time : 116.8 secs av.it.: 2.0 thresh= 4.195E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.323E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 382 total cpu time : 117.1 secs av.it.: 3.0 thresh= 4.819E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.524E-03 Pert. # 1: Fermi energy shift (Ry) = -1.6829E-29 5.9789E-44 iter # 383 total cpu time : 117.4 secs av.it.: 4.0 thresh= 8.077E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.504E-03 Pert. # 1: Fermi energy shift (Ry) = 1.6829E-29 5.9789E-44 iter # 384 total cpu time : 117.6 secs av.it.: 1.9 thresh= 7.419E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.459E-03 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 385 total cpu time : 117.9 secs av.it.: 3.3 thresh= 4.959E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.047E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 386 total cpu time : 118.2 secs av.it.: 2.0 thresh= 5.520E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.875E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 387 total cpu time : 118.5 secs av.it.: 4.2 thresh= 4.331E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.550E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 388 total cpu time : 118.8 secs av.it.: 1.0 thresh= 8.093E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.574E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 389 total cpu time : 119.1 secs av.it.: 1.3 thresh= 3.094E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.126E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 390 total cpu time : 119.3 secs av.it.: 2.8 thresh= 7.160E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.354E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 391 total cpu time : 119.6 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.394E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 392 total cpu time : 119.9 secs av.it.: 1.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.972E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 393 total cpu time : 120.2 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.138E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 394 total cpu time : 120.4 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.507E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 395 total cpu time : 120.7 secs av.it.: 2.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.161E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 396 total cpu time : 121.0 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.470E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 397 total cpu time : 121.3 secs av.it.: 2.9 thresh= 7.396E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.749E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 398 total cpu time : 121.6 secs av.it.: 3.2 thresh= 9.353E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.572E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 399 total cpu time : 121.9 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.078E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 400 total cpu time : 122.2 secs av.it.: 3.1 thresh= 5.548E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.727E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 401 total cpu time : 122.5 secs av.it.: 3.6 thresh= 4.156E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.719E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 402 total cpu time : 122.7 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 5.908E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 403 total cpu time : 123.0 secs av.it.: 2.1 thresh= 7.686E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.545E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 404 total cpu time : 123.3 secs av.it.: 3.2 thresh= 5.044E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.065E-03 Pert. # 1: Fermi energy shift (Ry) = 1.6829E-29 5.9789E-44 iter # 405 total cpu time : 123.6 secs av.it.: 3.0 thresh= 5.536E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.066E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 406 total cpu time : 123.9 secs av.it.: 1.7 thresh= 8.406E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.466E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 407 total cpu time : 124.2 secs av.it.: 2.9 thresh= 8.041E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.886E-04 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 408 total cpu time : 124.5 secs av.it.: 2.0 thresh= 3.144E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.723E-04 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 409 total cpu time : 124.8 secs av.it.: 4.1 thresh= 2.593E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.196E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 410 total cpu time : 125.1 secs av.it.: 3.1 thresh= 2.279E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.818E-04 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 411 total cpu time : 125.4 secs av.it.: 3.1 thresh= 1.348E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.298E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 412 total cpu time : 125.7 secs av.it.: 2.0 thresh= 1.139E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.326E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 413 total cpu time : 126.0 secs av.it.: 1.0 thresh= 2.308E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.682E-03 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 1.1958E-43 iter # 414 total cpu time : 126.3 secs av.it.: 2.2 thresh= 5.178E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.262E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 415 total cpu time : 126.6 secs av.it.: 4.8 thresh= 2.294E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.538E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 416 total cpu time : 126.8 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.483E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 417 total cpu time : 127.1 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.384E-02 Pert. # 1: Fermi energy shift (Ry) = -8.4145E-30 5.9789E-44 iter # 418 total cpu time : 127.4 secs av.it.: 1.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.228E-01 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 419 total cpu time : 127.6 secs av.it.: 1.2 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.682E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 420 total cpu time : 127.9 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.265E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 421 total cpu time : 128.2 secs av.it.: 2.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.128E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 422 total cpu time : 128.5 secs av.it.: 1.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.057E-01 Pert. # 1: Fermi energy shift (Ry) = -3.3658E-29 5.9789E-44 iter # 423 total cpu time : 128.7 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.298E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 424 total cpu time : 129.0 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 3.725E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 425 total cpu time : 129.3 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.861E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 426 total cpu time : 129.6 secs av.it.: 2.7 thresh= 9.413E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.044E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 427 total cpu time : 129.8 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.225E-01 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 428 total cpu time : 130.1 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.534E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 429 total cpu time : 130.4 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.268E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 430 total cpu time : 130.7 secs av.it.: 3.0 thresh= 8.525E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.086E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 431 total cpu time : 131.0 secs av.it.: 3.0 thresh= 7.132E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.181E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 432 total cpu time : 131.3 secs av.it.: 4.5 thresh= 5.640E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.933E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 1.1958E-43 iter # 433 total cpu time : 131.6 secs av.it.: 2.0 thresh= 4.397E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.995E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 434 total cpu time : 131.9 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.497E-03 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 5.9789E-44 iter # 435 total cpu time : 132.2 secs av.it.: 3.7 thresh= 4.997E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.281E-03 Pert. # 1: Fermi energy shift (Ry) = -2.1541E-27 1.1958E-43 iter # 436 total cpu time : 132.5 secs av.it.: 2.9 thresh= 7.267E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.989E-03 Pert. # 1: Fermi energy shift (Ry) = -2.1541E-27 2.9894E-44 iter # 437 total cpu time : 132.8 secs av.it.: 2.9 thresh= 4.460E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.884E-04 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 2.9894E-44 iter # 438 total cpu time : 133.1 secs av.it.: 3.9 thresh= 2.624E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.410E-04 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 439 total cpu time : 133.4 secs av.it.: 4.9 thresh= 3.068E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.657E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 440 total cpu time : 133.7 secs av.it.: 3.0 thresh= 2.767E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.700E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 1.1958E-43 iter # 441 total cpu time : 134.0 secs av.it.: 2.0 thresh= 8.185E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.338E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 442 total cpu time : 134.2 secs av.it.: 1.1 thresh= 9.663E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.743E-04 Pert. # 1: Fermi energy shift (Ry) = 1.0771E-27 5.9789E-44 iter # 443 total cpu time : 134.5 secs av.it.: 2.5 thresh= 2.957E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.804E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 444 total cpu time : 134.9 secs av.it.: 5.6 thresh= 1.950E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.476E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 445 total cpu time : 135.2 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 4.639E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 446 total cpu time : 135.5 secs av.it.: 3.0 thresh= 6.811E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.212E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 447 total cpu time : 135.8 secs av.it.: 4.0 thresh= 7.882E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.701E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 448 total cpu time : 136.1 secs av.it.: 2.0 thresh= 9.849E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.899E-05 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 449 total cpu time : 136.4 secs av.it.: 4.7 thresh= 9.949E-04 alpha_mix = 0.010 |ddv_scf|^2 = 2.159E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 450 total cpu time : 136.7 secs av.it.: 4.3 thresh= 1.469E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.191E-04 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 451 total cpu time : 137.0 secs av.it.: 2.1 thresh= 2.682E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.531E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 452 total cpu time : 137.3 secs av.it.: 2.0 thresh= 3.087E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.254E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 453 total cpu time : 137.6 secs av.it.: 2.7 thresh= 6.522E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.724E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 454 total cpu time : 137.9 secs av.it.: 3.3 thresh= 6.103E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.314E-04 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 455 total cpu time : 138.1 secs av.it.: 2.3 thresh= 2.305E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.960E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 456 total cpu time : 138.4 secs av.it.: 2.0 thresh= 3.156E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.412E-04 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 457 total cpu time : 138.8 secs av.it.: 5.5 thresh= 1.847E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.059E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 458 total cpu time : 139.1 secs av.it.: 2.9 thresh= 7.112E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.381E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 459 total cpu time : 139.3 secs av.it.: 1.0 thresh= 6.619E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.875E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 460 total cpu time : 139.6 secs av.it.: 2.8 thresh= 4.331E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.276E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 461 total cpu time : 139.9 secs av.it.: 2.0 thresh= 3.572E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.495E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 462 total cpu time : 140.2 secs av.it.: 3.0 thresh= 3.866E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.673E-05 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 463 total cpu time : 140.6 secs av.it.: 3.2 thresh= 9.313E-04 alpha_mix = 0.010 |ddv_scf|^2 = 1.012E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 464 total cpu time : 140.9 secs av.it.: 4.0 thresh= 1.006E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.281E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 465 total cpu time : 141.2 secs av.it.: 4.5 thresh= 1.510E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.856E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 466 total cpu time : 141.5 secs av.it.: 2.0 thresh= 2.204E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.049E-03 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 467 total cpu time : 141.8 secs av.it.: 2.7 thresh= 4.527E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.323E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 468 total cpu time : 142.0 secs av.it.: 2.9 thresh= 4.820E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.306E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 469 total cpu time : 142.4 secs av.it.: 3.6 thresh= 1.519E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.587E-03 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 470 total cpu time : 142.6 secs av.it.: 3.2 thresh= 3.984E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.571E-03 Pert. # 1: Fermi energy shift (Ry) = -3.3658E-29 5.9789E-44 iter # 471 total cpu time : 142.9 secs av.it.: 1.0 thresh= 5.976E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.944E-03 Pert. # 1: Fermi energy shift (Ry) = -3.3658E-29 5.9789E-44 iter # 472 total cpu time : 143.2 secs av.it.: 2.2 thresh= 5.426E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.491E-03 Pert. # 1: Fermi energy shift (Ry) = 8.4145E-30 5.9789E-44 iter # 473 total cpu time : 143.5 secs av.it.: 3.2 thresh= 3.861E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.137E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 474 total cpu time : 143.8 secs av.it.: 4.4 thresh= 3.372E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.319E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 475 total cpu time : 144.1 secs av.it.: 2.8 thresh= 6.572E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.858E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 476 total cpu time : 144.4 secs av.it.: 3.9 thresh= 1.964E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.433E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 477 total cpu time : 144.7 secs av.it.: 2.7 thresh= 4.933E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.118E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 478 total cpu time : 145.0 secs av.it.: 1.4 thresh= 3.344E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.771E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 479 total cpu time : 145.3 secs av.it.: 3.5 thresh= 2.602E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.311E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 480 total cpu time : 145.5 secs av.it.: 1.0 thresh= 4.807E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.616E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 481 total cpu time : 145.8 secs av.it.: 1.1 thresh= 5.114E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.268E-04 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 482 total cpu time : 146.1 secs av.it.: 3.6 thresh= 2.504E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.403E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 483 total cpu time : 146.4 secs av.it.: 1.1 thresh= 3.746E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.557E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 484 total cpu time : 146.6 secs av.it.: 1.0 thresh= 9.251E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.532E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 485 total cpu time : 146.9 secs av.it.: 1.0 thresh= 9.237E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.255E-03 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 486 total cpu time : 147.2 secs av.it.: 3.5 thresh= 4.749E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.320E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 487 total cpu time : 147.4 secs av.it.: 2.0 thresh= 3.633E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.003E-04 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 488 total cpu time : 147.7 secs av.it.: 3.3 thresh= 2.646E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.608E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 489 total cpu time : 148.0 secs av.it.: 2.9 thresh= 6.007E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.954E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 490 total cpu time : 148.3 secs av.it.: 2.0 thresh= 6.288E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.956E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 491 total cpu time : 148.6 secs av.it.: 2.0 thresh= 6.290E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.657E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 492 total cpu time : 148.9 secs av.it.: 2.0 thresh= 6.047E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.653E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 493 total cpu time : 149.1 secs av.it.: 2.9 thresh= 4.066E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.326E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 494 total cpu time : 149.4 secs av.it.: 2.8 thresh= 3.641E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.276E-04 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 495 total cpu time : 149.8 secs av.it.: 3.9 thresh= 2.697E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.214E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 496 total cpu time : 150.0 secs av.it.: 1.0 thresh= 5.669E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.190E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 497 total cpu time : 150.4 secs av.it.: 3.9 thresh= 8.479E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.200E-02 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 498 total cpu time : 150.7 secs av.it.: 3.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.772E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 499 total cpu time : 151.0 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 8.826E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 500 total cpu time : 151.3 secs av.it.: 3.0 thresh= 2.971E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.375E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 501 total cpu time : 151.5 secs av.it.: 2.3 thresh= 3.708E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.189E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 502 total cpu time : 151.8 secs av.it.: 2.9 thresh= 3.449E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.387E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 503 total cpu time : 152.1 secs av.it.: 2.0 thresh= 4.886E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.485E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 504 total cpu time : 152.4 secs av.it.: 1.7 thresh= 3.853E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.138E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 505 total cpu time : 152.7 secs av.it.: 3.1 thresh= 3.373E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.124E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 506 total cpu time : 153.0 secs av.it.: 4.3 thresh= 2.850E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.863E-03 Pert. # 1: Fermi energy shift (Ry) = 3.3658E-29 5.9789E-44 iter # 507 total cpu time : 153.3 secs av.it.: 3.0 thresh= 6.215E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.160E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 508 total cpu time : 153.6 secs av.it.: 3.1 thresh= 5.621E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.875E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 509 total cpu time : 153.9 secs av.it.: 3.6 thresh= 4.330E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.195E-03 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 510 total cpu time : 154.2 secs av.it.: 4.4 thresh= 3.457E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.549E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 511 total cpu time : 154.5 secs av.it.: 2.0 thresh= 7.449E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.929E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 512 total cpu time : 154.8 secs av.it.: 4.2 thresh= 2.816E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.541E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 513 total cpu time : 155.1 secs av.it.: 2.5 thresh= 2.354E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.847E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 514 total cpu time : 155.5 secs av.it.: 4.9 thresh= 1.961E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.932E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 515 total cpu time : 155.9 secs av.it.: 3.6 thresh= 2.221E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.099E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 516 total cpu time : 156.2 secs av.it.: 2.9 thresh= 5.567E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.011E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 517 total cpu time : 156.5 secs av.it.: 4.4 thresh= 3.180E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.620E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 518 total cpu time : 156.8 secs av.it.: 2.1 thresh= 9.284E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.444E-02 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 519 total cpu time : 157.0 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.816E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 520 total cpu time : 157.3 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.839E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 521 total cpu time : 157.6 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.536E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 522 total cpu time : 157.9 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.343E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 523 total cpu time : 158.2 secs av.it.: 4.1 thresh= 1.531E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.063E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 524 total cpu time : 158.5 secs av.it.: 2.9 thresh= 3.260E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.769E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 525 total cpu time : 158.7 secs av.it.: 2.0 thresh= 6.139E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.805E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 526 total cpu time : 159.0 secs av.it.: 2.8 thresh= 4.249E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.473E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 527 total cpu time : 159.3 secs av.it.: 2.0 thresh= 3.837E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.927E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 528 total cpu time : 159.6 secs av.it.: 3.7 thresh= 4.389E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.570E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 529 total cpu time : 159.9 secs av.it.: 3.0 thresh= 8.106E-03 alpha_mix = 0.010 |ddv_scf|^2 = 5.159E-03 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 530 total cpu time : 160.2 secs av.it.: 3.6 thresh= 7.183E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.294E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 531 total cpu time : 160.5 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.111E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 532 total cpu time : 160.8 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.111E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 533 total cpu time : 161.0 secs av.it.: 2.4 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.565E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 534 total cpu time : 161.3 secs av.it.: 1.1 thresh= 5.065E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.381E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 535 total cpu time : 161.6 secs av.it.: 1.1 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.806E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 536 total cpu time : 161.8 secs av.it.: 1.8 thresh= 4.250E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.060E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 537 total cpu time : 162.1 secs av.it.: 2.0 thresh= 9.519E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.009E-02 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 1.1958E-43 iter # 538 total cpu time : 162.4 secs av.it.: 2.3 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 6.530E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 539 total cpu time : 162.7 secs av.it.: 2.0 thresh= 8.081E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.492E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 540 total cpu time : 162.9 secs av.it.: 1.5 thresh= 3.863E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.598E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 541 total cpu time : 163.2 secs av.it.: 3.2 thresh= 5.998E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.548E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 542 total cpu time : 163.5 secs av.it.: 1.2 thresh= 6.744E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.510E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 543 total cpu time : 163.8 secs av.it.: 2.1 thresh= 9.225E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.503E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 544 total cpu time : 164.1 secs av.it.: 2.9 thresh= 8.064E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.861E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 545 total cpu time : 164.4 secs av.it.: 3.0 thresh= 6.214E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.396E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 546 total cpu time : 164.6 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.587E-02 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 1.1958E-43 iter # 547 total cpu time : 164.9 secs av.it.: 2.7 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 1.082E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 1.1958E-43 iter # 548 total cpu time : 165.2 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.528E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 549 total cpu time : 165.5 secs av.it.: 2.2 thresh= 9.761E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.410E-02 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 550 total cpu time : 165.7 secs av.it.: 1.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 9.613E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 551 total cpu time : 166.0 secs av.it.: 2.7 thresh= 9.804E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.392E-04 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 552 total cpu time : 166.3 secs av.it.: 2.8 thresh= 2.897E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.772E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 553 total cpu time : 166.6 secs av.it.: 2.0 thresh= 9.885E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.657E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 1.1958E-43 iter # 554 total cpu time : 166.9 secs av.it.: 2.0 thresh= 9.827E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.993E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 555 total cpu time : 167.1 secs av.it.: 1.5 thresh= 4.464E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.959E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 1.1958E-43 iter # 556 total cpu time : 167.4 secs av.it.: 2.9 thresh= 9.980E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.308E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 557 total cpu time : 167.7 secs av.it.: 2.0 thresh= 8.549E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.302E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 2.9894E-44 iter # 558 total cpu time : 168.0 secs av.it.: 3.6 thresh= 9.645E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.277E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 559 total cpu time : 168.3 secs av.it.: 4.3 thresh= 3.574E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.303E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 2.9894E-44 iter # 560 total cpu time : 168.6 secs av.it.: 3.9 thresh= 3.609E-03 alpha_mix = 0.010 |ddv_scf|^2 = 6.046E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 561 total cpu time : 168.9 secs av.it.: 4.1 thresh= 2.459E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.877E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 562 total cpu time : 169.2 secs av.it.: 2.0 thresh= 4.332E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.634E-04 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 563 total cpu time : 169.5 secs av.it.: 3.2 thresh= 1.906E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.606E-04 Pert. # 1: Fermi energy shift (Ry) = 8.4145E-30 5.9789E-44 iter # 564 total cpu time : 169.8 secs av.it.: 3.3 thresh= 2.146E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.059E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 565 total cpu time : 170.2 secs av.it.: 5.4 thresh= 1.749E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.528E-04 Pert. # 1: Fermi energy shift (Ry) = 6.7316E-29 5.9789E-44 iter # 566 total cpu time : 170.5 secs av.it.: 4.9 thresh= 1.590E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.318E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 567 total cpu time : 170.9 secs av.it.: 5.0 thresh= 1.523E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.132E-02 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 568 total cpu time : 171.2 secs av.it.: 2.9 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.973E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 569 total cpu time : 171.4 secs av.it.: 3.0 thresh= 8.929E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.239E-02 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 570 total cpu time : 171.7 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 7.404E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 571 total cpu time : 172.0 secs av.it.: 1.5 thresh= 8.605E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.046E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 572 total cpu time : 172.3 secs av.it.: 2.9 thresh= 3.234E-03 alpha_mix = 0.010 |ddv_scf|^2 = 2.197E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 573 total cpu time : 172.6 secs av.it.: 2.0 thresh= 4.687E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.102E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 574 total cpu time : 172.8 secs av.it.: 1.0 thresh= 3.320E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.312E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 575 total cpu time : 173.1 secs av.it.: 2.0 thresh= 3.623E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.311E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 576 total cpu time : 173.4 secs av.it.: 1.5 thresh= 6.566E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.411E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 577 total cpu time : 173.7 secs av.it.: 3.5 thresh= 6.642E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.201E-02 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 578 total cpu time : 173.9 secs av.it.: 2.0 thresh= 1.000E-02 alpha_mix = 0.010 |ddv_scf|^2 = 2.130E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 579 total cpu time : 174.2 secs av.it.: 3.0 thresh= 4.615E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.405E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 5.9789E-44 iter # 580 total cpu time : 174.5 secs av.it.: 2.0 thresh= 6.637E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.167E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 581 total cpu time : 174.8 secs av.it.: 2.4 thresh= 5.628E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.324E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 582 total cpu time : 175.1 secs av.it.: 1.0 thresh= 3.639E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.312E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 583 total cpu time : 175.3 secs av.it.: 1.0 thresh= 5.755E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.235E-03 Pert. # 1: Fermi energy shift (Ry) = -2.1036E-30 5.9789E-44 iter # 584 total cpu time : 175.6 secs av.it.: 4.2 thresh= 3.514E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.174E-03 Pert. # 1: Fermi energy shift (Ry) = -1.3463E-28 5.9789E-44 iter # 585 total cpu time : 175.9 secs av.it.: 4.1 thresh= 6.460E-03 alpha_mix = 0.010 |ddv_scf|^2 = 7.367E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 586 total cpu time : 176.2 secs av.it.: 3.5 thresh= 2.714E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.210E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 587 total cpu time : 176.5 secs av.it.: 1.0 thresh= 6.489E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.254E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 588 total cpu time : 176.8 secs av.it.: 2.1 thresh= 6.522E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.245E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 589 total cpu time : 177.1 secs av.it.: 3.5 thresh= 5.696E-03 alpha_mix = 0.010 |ddv_scf|^2 = 9.766E-04 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 590 total cpu time : 177.4 secs av.it.: 4.1 thresh= 3.125E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.285E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 591 total cpu time : 177.6 secs av.it.: 1.0 thresh= 2.878E-03 alpha_mix = 0.010 |ddv_scf|^2 = 8.428E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 592 total cpu time : 177.9 secs av.it.: 2.0 thresh= 9.180E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.280E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 593 total cpu time : 178.2 secs av.it.: 1.1 thresh= 5.727E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.756E-04 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 594 total cpu time : 178.4 secs av.it.: 2.0 thresh= 1.938E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.732E-03 Pert. # 1: Fermi energy shift (Ry) = -6.7316E-29 5.9789E-44 iter # 595 total cpu time : 178.7 secs av.it.: 2.0 thresh= 6.879E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.648E-03 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 5.9789E-44 iter # 596 total cpu time : 179.0 secs av.it.: 1.1 thresh= 6.818E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.511E-03 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 5.9789E-44 iter # 597 total cpu time : 179.3 secs av.it.: 3.0 thresh= 3.887E-03 alpha_mix = 0.010 |ddv_scf|^2 = 1.813E-03 Pert. # 1: Fermi energy shift (Ry) = 5.3853E-28 5.9789E-44 iter # 598 total cpu time : 179.6 secs av.it.: 1.9 thresh= 4.258E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.103E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3463E-28 5.9789E-44 iter # 599 total cpu time : 179.8 secs av.it.: 1.9 thresh= 5.570E-03 alpha_mix = 0.010 |ddv_scf|^2 = 4.447E-03 Pert. # 1: Fermi energy shift (Ry) = -2.6926E-28 5.9789E-44 iter # 600 total cpu time : 180.1 secs av.it.: 1.0 thresh= 6.669E-03 alpha_mix = 0.010 |ddv_scf|^2 = 3.575E-03 End of self-consistent calculation No convergence has been achieved PHONON : 2m38.77s CPU 3m 0.13s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 158.08s CPU 175.91s WALL ( 1 calls) phqscf : 158.08s CPU 175.91s WALL ( 2 calls) solve_linter : 158.08s CPU 175.90s WALL ( 1 calls) phqscf : 158.08s CPU 175.91s WALL ( 3 calls) solve_linter : 158.08s CPU 175.90s WALL ( 1 calls) solve_linter : 158.08s CPU 175.90s WALL ( 1 calls) dvqpsi_us : 0.04s CPU 0.03s WALL ( 19 calls) ortho : 0.41s CPU 0.48s WALL ( 11400 calls) cgsolve : 30.22s CPU 32.95s WALL ( 11400 calls) incdrhoscf : 8.74s CPU 9.56s WALL ( 11400 calls) vpsifft : 7.92s CPU 8.85s WALL ( 11381 calls) dv_of_drho : 19.93s CPU 20.28s WALL ( 600 calls) mix_pot : 3.94s CPU 7.44s WALL ( 600 calls) ef_shift : 0.17s CPU 0.23s WALL ( 600 calls) localdos : 0.02s CPU 0.01s WALL ( 1 calls) psymdvscf : 84.37s CPU 84.55s WALL ( 600 calls) dvqpsi_us : 0.04s CPU 0.03s WALL ( 19 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 19 calls) cgsolve : 30.22s CPU 32.95s WALL ( 11400 calls) ch_psi : 29.26s CPU 31.94s WALL ( 44706 calls) ch_psi : 29.26s CPU 31.94s WALL ( 44706 calls) h_psi : 26.90s CPU 29.42s WALL ( 44706 calls) last : 1.78s CPU 1.95s WALL ( 44706 calls) h_psi : 26.90s CPU 29.42s WALL ( 44706 calls) add_vuspsi : 0.25s CPU 0.28s WALL ( 44706 calls) incdrhoscf : 8.74s CPU 9.56s WALL ( 11400 calls) General routines calbec : 1.59s CPU 1.61s WALL ( 89507 calls) fft : 9.76s CPU 10.08s WALL ( 64264 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 40.06s CPU 44.04s WALL ( 476168 calls) davcio : 0.93s CPU 1.20s WALL ( 57564 calls) write_rec : 0.58s CPU 8.94s WALL ( 600 calls) PHONON : 2m38.77s CPU 3m 0.13s WALL This run was terminated on: 18:43: 9 19Sep2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 1216088 exit codes: 1 Application 1216088 resources: utime ~6589s, stime ~239s, Rss ~15488, inblocks ~0, outblocks ~4241264