Program PHONON v.5.0.2 (svn rev. 9392) starts on 22Apr2014 at 20:24:21 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); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file Bi.pbe-d-mt.UPF: wavefunction(s) 5F renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 185 165 48 5437 4539 716 Max 186 166 49 5442 4555 719 Sum 1481 1321 385 43507 36377 5743 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 10q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 0.250000000 3 0.000000000 0.000000000 -0.500000000 4 0.000000000 0.250000000 0.250000000 5 0.000000000 0.250000000 -0.500000000 6 0.000000000 -0.500000000 -0.500000000 7 0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.500000000 9 0.250000000 -0.500000000 -0.500000000 10 -0.500000000 -0.500000000 -0.500000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 0 lattice parameter (alat) = 7.2310 a.u. unit-cell volume = 378.0961 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 80.0000 Ry charge density cut-off = 360.0000 Ry convergence threshold = 1.0E-13 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 7.23104 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) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Bi 208.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Bi 208.9800 tau( 2) = ( 0.50000 0.50000 0.50000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 476.8088 ( 5439 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 423.8300 ( 4541 G-vectors) smooth grid: ( 45, 45, 45) number of k points= 35 Methfessel-Paxton smearing, width (Ry)= 0.0300 PseudoPot. # 1 for Bi read from file: /home/fan/2012dongxu/pwscf/pseudo/Bi.pbe-d-mt.UPF MD5 check sum: 3c588ec6715688a7240084d38320fa9a Pseudo is Norm-conserving, Zval = 15.0 Generated by new atomic code, or converted to UPF format Using radial grid of 331 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 0.78s CPU 1.53s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation kpoint 10 ibnd 17 solve_linter: root not converged 0.258E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.162E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.204E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.264E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.628E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.120E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.437E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.522E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.653E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.416E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.659E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.158E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.122E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.109E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.126E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.449E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.873E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.617E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.151E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.180E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.205E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.162E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.129E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.162E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.156E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.198E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.199E-01 Pert. # 1: Fermi energy shift (Ry) = 0.3469E-17 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.1156E-17 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -0.2313E-17 0.0000E+00 iter # 1 total cpu time : 162.0 secs av.it.: 95.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.969E-05 kpoint 10 ibnd 17 solve_linter: root not converged 0.105E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.999E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.812E-02 kpoint 11 ibnd 16 solve_linter: root not converged 0.286E-03 kpoint 11 ibnd 16 solve_linter: root not converged 0.338E-03 kpoint 11 ibnd 16 solve_linter: root not converged 0.264E-03 kpoint 12 ibnd 15 solve_linter: root not converged 0.161E-02 kpoint 12 ibnd 15 solve_linter: root not converged 0.599E-02 kpoint 12 ibnd 15 solve_linter: root not converged 0.149E-02 kpoint 13 ibnd 16 solve_linter: root not converged 0.358E-03 kpoint 13 ibnd 16 solve_linter: root not converged 0.278E-02 kpoint 13 ibnd 16 solve_linter: root not converged 0.181E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.934E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.181E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.226E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.891E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.116E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.171E+01 kpoint 21 ibnd 16 solve_linter: root not converged 0.141E-02 kpoint 21 ibnd 16 solve_linter: root not converged 0.718E-02 kpoint 21 ibnd 16 solve_linter: root not converged 0.814E-03 kpoint 22 ibnd 17 solve_linter: root not converged 0.427E-03 kpoint 22 ibnd 17 solve_linter: root not converged 0.503E-03 kpoint 22 ibnd 17 solve_linter: root not converged 0.571E-03 kpoint 23 ibnd 17 solve_linter: root not converged 0.108E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.585E-02 kpoint 23 ibnd 17 solve_linter: root not converged 0.215E-02 kpoint 25 ibnd 17 solve_linter: root not converged 0.344E-03 kpoint 25 ibnd 17 solve_linter: root not converged 0.286E-03 kpoint 25 ibnd 17 solve_linter: root not converged 0.403E-03 kpoint 26 ibnd 16 solve_linter: root not converged 0.654E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.894E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.735E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.393E-03 kpoint 28 ibnd 17 solve_linter: root not converged 0.399E-03 kpoint 28 ibnd 17 solve_linter: root not converged 0.337E-03 kpoint 29 ibnd 18 solve_linter: root not converged 0.199E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.147E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.197E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.235E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.245E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.217E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.106E-02 kpoint 31 ibnd 19 solve_linter: root not converged 0.801E-03 kpoint 31 ibnd 19 solve_linter: root not converged 0.910E-03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.2313E-17 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 401.3 secs av.it.: 111.3 thresh= 0.311E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.260E-04 kpoint 10 ibnd 17 solve_linter: root not converged 0.557E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.494E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.529E-02 kpoint 11 ibnd 16 solve_linter: root not converged 0.846E-03 kpoint 11 ibnd 16 solve_linter: root not converged 0.823E-03 kpoint 11 ibnd 16 solve_linter: root not converged 0.761E-03 kpoint 12 ibnd 15 solve_linter: root not converged 0.877E-03 kpoint 12 ibnd 15 solve_linter: root not converged 0.138E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.769E-03 kpoint 13 ibnd 16 solve_linter: root not converged 0.254E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.313E-02 kpoint 14 ibnd 15 solve_linter: root not converged 0.210E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.758E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.158E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.478E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.112E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.152E+02 kpoint 21 ibnd 16 solve_linter: root not converged 0.839E-03 kpoint 21 ibnd 16 solve_linter: root not converged 0.556E-02 kpoint 23 ibnd 17 solve_linter: root not converged 0.669E-02 kpoint 23 ibnd 17 solve_linter: root not converged 0.401E-02 kpoint 23 ibnd 17 solve_linter: root not converged 0.410E-02 kpoint 25 ibnd 17 solve_linter: root not converged 0.374E-02 kpoint 25 ibnd 17 solve_linter: root not converged 0.325E-02 kpoint 25 ibnd 17 solve_linter: root not converged 0.369E-02 kpoint 26 ibnd 16 solve_linter: root not converged 0.517E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.645E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.681E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.108E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.141E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.904E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.127E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.107E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.146E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.173E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.134E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.139E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.556E-03 kpoint 31 ibnd 19 solve_linter: root not converged 0.413E-03 kpoint 35 ibnd 19 solve_linter: root not converged 0.106E-01 Pert. # 1: Fermi energy shift (Ry) = 0.3874E-16 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.9252E-17 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 580.9 secs av.it.: 108.6 thresh= 0.510E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-05 kpoint 10 ibnd 17 solve_linter: root not converged 0.180E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.216E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.167E-02 kpoint 11 ibnd 16 solve_linter: root not converged 0.213E-03 kpoint 11 ibnd 16 solve_linter: root not converged 0.264E-03 kpoint 11 ibnd 16 solve_linter: root not converged 0.188E-03 kpoint 12 ibnd 15 solve_linter: root not converged 0.281E-03 kpoint 13 ibnd 16 solve_linter: root not converged 0.559E-02 kpoint 13 ibnd 16 solve_linter: root not converged 0.779E-03 kpoint 13 ibnd 16 solve_linter: root not converged 0.124E-02 kpoint 14 ibnd 15 solve_linter: root not converged 0.155E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.277E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.784E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.187E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.543E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.315E+01 kpoint 21 ibnd 16 solve_linter: root not converged 0.338E-03 kpoint 21 ibnd 16 solve_linter: root not converged 0.191E-03 kpoint 21 ibnd 16 solve_linter: root not converged 0.356E-03 kpoint 22 ibnd 17 solve_linter: root not converged 0.252E-03 kpoint 23 ibnd 17 solve_linter: root not converged 0.144E-02 kpoint 23 ibnd 17 solve_linter: root not converged 0.103E-02 kpoint 23 ibnd 17 solve_linter: root not converged 0.602E-03 kpoint 25 ibnd 17 solve_linter: root not converged 0.909E-03 kpoint 25 ibnd 17 solve_linter: root not converged 0.524E-03 kpoint 25 ibnd 17 solve_linter: root not converged 0.720E-03 kpoint 26 ibnd 16 solve_linter: root not converged 0.357E-02 kpoint 26 ibnd 16 solve_linter: root not converged 0.781E-02 kpoint 26 ibnd 16 solve_linter: root not converged 0.118E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.461E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.282E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.466E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.418E-02 kpoint 29 ibnd 18 solve_linter: root not converged 0.413E-02 kpoint 29 ibnd 18 solve_linter: root not converged 0.337E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.572E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.492E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.597E-02 kpoint 31 ibnd 19 solve_linter: root not converged 0.374E-03 kpoint 31 ibnd 19 solve_linter: root not converged 0.245E-03 kpoint 31 ibnd 19 solve_linter: root not converged 0.345E-03 Pert. # 1: Fermi energy shift (Ry) = -0.1156E-17 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.4626E-17 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -0.9252E-17 0.0000E+00 iter # 4 total cpu time : 756.4 secs av.it.: 106.8 thresh= 0.156E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-05 kpoint 10 ibnd 17 solve_linter: root not converged 0.188E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.319E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.210E-02 kpoint 11 ibnd 16 solve_linter: root not converged 0.317E-03 kpoint 11 ibnd 16 solve_linter: root not converged 0.314E-03 kpoint 11 ibnd 16 solve_linter: root not converged 0.109E-03 kpoint 12 ibnd 15 solve_linter: root not converged 0.228E-03 kpoint 12 ibnd 15 solve_linter: root not converged 0.398E-03 kpoint 12 ibnd 15 solve_linter: root not converged 0.285E-03 kpoint 13 ibnd 16 solve_linter: root not converged 0.208E-03 kpoint 13 ibnd 16 solve_linter: root not converged 0.652E-03 kpoint 13 ibnd 16 solve_linter: root not converged 0.546E-03 kpoint 14 ibnd 15 solve_linter: root not converged 0.269E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.272E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.365E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.810E+04 kpoint 15 ibnd 15 solve_linter: root not converged 0.691E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.205E+02 kpoint 21 ibnd 16 solve_linter: root not converged 0.203E-03 kpoint 21 ibnd 16 solve_linter: root not converged 0.174E-03 kpoint 22 ibnd 17 solve_linter: root not converged 0.142E-03 kpoint 22 ibnd 17 solve_linter: root not converged 0.139E-03 kpoint 23 ibnd 17 solve_linter: root not converged 0.318E-02 kpoint 23 ibnd 17 solve_linter: root not converged 0.499E-03 kpoint 23 ibnd 17 solve_linter: root not converged 0.167E-02 kpoint 25 ibnd 17 solve_linter: root not converged 0.102E-02 kpoint 25 ibnd 17 solve_linter: root not converged 0.128E-02 kpoint 25 ibnd 17 solve_linter: root not converged 0.129E-02 kpoint 26 ibnd 16 solve_linter: root not converged 0.142E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.209E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.234E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.924E-04 kpoint 28 ibnd 17 solve_linter: root not converged 0.994E-04 kpoint 28 ibnd 17 solve_linter: root not converged 0.541E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.435E-02 kpoint 29 ibnd 18 solve_linter: root not converged 0.430E-02 kpoint 29 ibnd 18 solve_linter: root not converged 0.461E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.547E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.516E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.627E-02 kpoint 31 ibnd 19 solve_linter: root not converged 0.266E-03 kpoint 31 ibnd 19 solve_linter: root not converged 0.208E-03 kpoint 31 ibnd 19 solve_linter: root not converged 0.220E-03 kpoint 35 ibnd 19 solve_linter: root not converged 0.246E-03 Pert. # 1: Fermi energy shift (Ry) = 0.1359E-15 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.1850E-15 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.7401E-16 0.0000E+00 iter # 5 total cpu time : 935.5 secs av.it.: 109.4 thresh= 0.126E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-03 kpoint 10 ibnd 17 solve_linter: root not converged 0.407E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.435E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.245E-02 kpoint 13 ibnd 16 solve_linter: root not converged 0.424E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.471E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.128E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.213E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.125E+04 kpoint 15 ibnd 15 solve_linter: root not converged 0.331E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.478E+01 kpoint 23 ibnd 17 solve_linter: root not converged 0.349E-02 kpoint 23 ibnd 17 solve_linter: root not converged 0.474E-02 kpoint 26 ibnd 16 solve_linter: root not converged 0.742E-02 kpoint 26 ibnd 16 solve_linter: root not converged 0.127E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.589E-02 kpoint 28 ibnd 17 solve_linter: root not converged 0.981E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.330E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.668E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.688E-02 kpoint 29 ibnd 18 solve_linter: root not converged 0.703E-02 kpoint 29 ibnd 18 solve_linter: root not converged 0.501E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.930E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.630E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.990E-02 Pert. # 1: Fermi energy shift (Ry) = -0.1469E-15 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.1850E-15 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -0.7401E-16 0.0000E+00 iter # 6 total cpu time : 1100.0 secs av.it.: 99.3 thresh= 0.104E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.162E-03 kpoint 10 ibnd 17 solve_linter: root not converged 0.236E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.159E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.182E-02 kpoint 13 ibnd 16 solve_linter: root not converged 0.176E-02 kpoint 14 ibnd 15 solve_linter: root not converged 0.292E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.701E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.109E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.568E+05 kpoint 15 ibnd 15 solve_linter: root not converged 0.361E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.450E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.292E-02 kpoint 23 ibnd 17 solve_linter: root not converged 0.251E-02 kpoint 23 ibnd 17 solve_linter: root not converged 0.321E-02 kpoint 26 ibnd 16 solve_linter: root not converged 0.923E-02 kpoint 26 ibnd 16 solve_linter: root not converged 0.252E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.133E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.763E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.300E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.482E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.495E-02 kpoint 29 ibnd 18 solve_linter: root not converged 0.529E-02 kpoint 29 ibnd 18 solve_linter: root not converged 0.340E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.747E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.491E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.741E-02 Pert. # 1: Fermi energy shift (Ry) = 0.4413E-14 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.2961E-15 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 1254.7 secs av.it.: 93.3 thresh= 0.127E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.561E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.112E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.995E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.171E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.118E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.133E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.638E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.825E+04 kpoint 15 ibnd 15 solve_linter: root not converged 0.164E+04 kpoint 15 ibnd 15 solve_linter: root not converged 0.836E+01 kpoint 26 ibnd 16 solve_linter: root not converged 0.983E-02 kpoint 26 ibnd 16 solve_linter: root not converged 0.856E-02 kpoint 28 ibnd 17 solve_linter: root not converged 0.820E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.226E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.125E-01 Pert. # 1: Fermi energy shift (Ry) = -0.1980E-14 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.8882E-15 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 1373.4 secs av.it.: 65.2 thresh= 0.749E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.897E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.211E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.262E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.223E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.663E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.143E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.297E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.371E+06 kpoint 15 ibnd 15 solve_linter: root not converged 0.176E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.697E+02 kpoint 26 ibnd 16 solve_linter: root not converged 0.114E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.972E-02 kpoint 26 ibnd 16 solve_linter: root not converged 0.115E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.210E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.191E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.116E-01 Pert. # 1: Fermi energy shift (Ry) = -0.1155E-13 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 1504.7 secs av.it.: 69.2 thresh= 0.947E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.380E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.512E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.581E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.516E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.325E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.228E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.174E+04 kpoint 15 ibnd 15 solve_linter: root not converged 0.515E+05 kpoint 15 ibnd 15 solve_linter: root not converged 0.775E+04 kpoint 15 ibnd 15 solve_linter: root not converged 0.131E+02 kpoint 26 ibnd 16 solve_linter: root not converged 0.318E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.331E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.268E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.590E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.248E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.675E-01 Pert. # 1: Fermi energy shift (Ry) = 0.2013E-13 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.4737E-14 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.4737E-14 0.0000E+00 iter # 10 total cpu time : 1651.0 secs av.it.: 78.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.384E+01 kpoint 10 ibnd 17 solve_linter: root not converged 0.519E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.915E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.914E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.187E+03 kpoint 14 ibnd 15 solve_linter: root not converged 0.762E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.771E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.235E+07 kpoint 15 ibnd 15 solve_linter: root not converged 0.817E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.119E+03 kpoint 26 ibnd 16 solve_linter: root not converged 0.543E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.466E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.350E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.320E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.439E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.299E+02 kpoint 30 ibnd 17 solve_linter: root not converged 0.105E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.167E-01 Pert. # 1: Fermi energy shift (Ry) = -0.8053E-13 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.1895E-13 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 11 total cpu time : 1787.4 secs av.it.: 80.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.173E+03 kpoint 10 ibnd 17 solve_linter: root not converged 0.934E-02 kpoint 10 ibnd 17 solve_linter: root not converged 0.105E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.758E-02 kpoint 14 ibnd 15 solve_linter: root not converged 0.909E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.768E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.450E+04 kpoint 15 ibnd 15 solve_linter: root not converged 0.322E+06 kpoint 15 ibnd 15 solve_linter: root not converged 0.348E+05 kpoint 15 ibnd 15 solve_linter: root not converged 0.221E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.130E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.116E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.117E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.133E+00 kpoint 26 ibnd 16 solve_linter: root not converged 0.523E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.147E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.163E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.195E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.164E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.163E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.133E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.160E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.209E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.214E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.210E-01 Pert. # 1: Fermi energy shift (Ry) = 0.1137E-12 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.1895E-13 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 12 total cpu time : 1943.1 secs av.it.: 90.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E+04 kpoint 10 ibnd 17 solve_linter: root not converged 0.221E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.218E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.167E+00 kpoint 11 ibnd 16 solve_linter: root not converged 0.195E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.157E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.192E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.159E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.195E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.180E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.400E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.121E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.534E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.518E+03 kpoint 14 ibnd 15 solve_linter: root not converged 0.955E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.202E+04 kpoint 15 ibnd 15 solve_linter: root not converged 0.147E+08 kpoint 15 ibnd 15 solve_linter: root not converged 0.363E+04 kpoint 15 ibnd 15 solve_linter: root not converged 0.263E+04 kpoint 23 ibnd 17 solve_linter: root not converged 0.143E+00 kpoint 23 ibnd 17 solve_linter: root not converged 0.947E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.135E+00 kpoint 25 ibnd 17 solve_linter: root not converged 0.725E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.856E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.748E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.134E+01 kpoint 26 ibnd 16 solve_linter: root not converged 0.120E+01 kpoint 26 ibnd 16 solve_linter: root not converged 0.141E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.327E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.156E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.358E+01 kpoint 29 ibnd 18 solve_linter: root not converged 0.352E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.321E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.302E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.344E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.378E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.459E+00 kpoint 31 ibnd 19 solve_linter: root not converged 0.256E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.139E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.227E-01 Pert. # 1: Fermi energy shift (Ry) = 0.1516E-12 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.1516E-12 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -0.3032E-12 0.0000E+00 iter # 13 total cpu time : 2123.7 secs av.it.: 108.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E+06 kpoint 10 ibnd 17 solve_linter: root not converged 0.522E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.387E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.378E+00 kpoint 11 ibnd 16 solve_linter: root not converged 0.165E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.155E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.164E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.305E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.366E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.419E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.860E-02 kpoint 13 ibnd 16 solve_linter: root not converged 0.120E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.106E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.524E+03 kpoint 14 ibnd 15 solve_linter: root not converged 0.312E+04 kpoint 14 ibnd 15 solve_linter: root not converged 0.105E+05 kpoint 15 ibnd 15 solve_linter: root not converged 0.199E+07 kpoint 15 ibnd 15 solve_linter: root not converged 0.149E+06 kpoint 15 ibnd 15 solve_linter: root not converged 0.232E+03 kpoint 21 ibnd 16 solve_linter: root not converged 0.997E-02 kpoint 21 ibnd 16 solve_linter: root not converged 0.270E-01 kpoint 21 ibnd 16 solve_linter: root not converged 0.286E-01 kpoint 22 ibnd 17 solve_linter: root not converged 0.219E-01 kpoint 22 ibnd 17 solve_linter: root not converged 0.166E-01 kpoint 22 ibnd 17 solve_linter: root not converged 0.182E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.232E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.224E+00 kpoint 23 ibnd 17 solve_linter: root not converged 0.789E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.869E-02 kpoint 25 ibnd 17 solve_linter: root not converged 0.129E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.105E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.247E+01 kpoint 26 ibnd 16 solve_linter: root not converged 0.446E+00 kpoint 26 ibnd 16 solve_linter: root not converged 0.290E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.130E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.132E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.164E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.756E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.849E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.783E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.110E+01 kpoint 30 ibnd 17 solve_linter: root not converged 0.964E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.124E+01 kpoint 31 ibnd 19 solve_linter: root not converged 0.906E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.546E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.886E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.109E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.120E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.114E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.128E-01 Pert. # 1: Fermi energy shift (Ry) = 0.1213E-11 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.6063E-12 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 14 total cpu time : 2309.1 secs av.it.: 110.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.364E+07 kpoint 10 ibnd 17 solve_linter: root not converged 0.338E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.365E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.480E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.122E+00 kpoint 11 ibnd 16 solve_linter: root not converged 0.138E+00 kpoint 11 ibnd 16 solve_linter: root not converged 0.124E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.121E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.796E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.236E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.317E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.335E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.267E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.482E+04 kpoint 14 ibnd 15 solve_linter: root not converged 0.119E+05 kpoint 14 ibnd 15 solve_linter: root not converged 0.102E+05 kpoint 15 ibnd 15 solve_linter: root not converged 0.196E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.204E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.186E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.205E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.225E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.522E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.227E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.503E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.464E-01 kpoint 21 ibnd 16 solve_linter: root not converged 0.104E+01 kpoint 21 ibnd 16 solve_linter: root not converged 0.783E+00 kpoint 21 ibnd 16 solve_linter: root not converged 0.272E+00 kpoint 22 ibnd 17 solve_linter: root not converged 0.644E+00 kpoint 22 ibnd 17 solve_linter: root not converged 0.466E+00 kpoint 22 ibnd 17 solve_linter: root not converged 0.406E+00 kpoint 23 ibnd 17 solve_linter: root not converged 0.157E+01 kpoint 23 ibnd 17 solve_linter: root not converged 0.857E+00 kpoint 23 ibnd 17 solve_linter: root not converged 0.311E+00 kpoint 24 ibnd 17 solve_linter: root not converged 0.878E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.673E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.624E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.327E+00 kpoint 25 ibnd 17 solve_linter: root not converged 0.436E+00 kpoint 25 ibnd 17 solve_linter: root not converged 0.384E+00 kpoint 26 ibnd 16 solve_linter: root not converged 0.107E+03 kpoint 26 ibnd 16 solve_linter: root not converged 0.885E+02 kpoint 26 ibnd 16 solve_linter: root not converged 0.856E+02 kpoint 27 ibnd 17 solve_linter: root not converged 0.231E+00 kpoint 27 ibnd 17 solve_linter: root not converged 0.284E+00 kpoint 27 ibnd 17 solve_linter: root not converged 0.273E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.363E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.367E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.375E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.254E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.233E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.214E+02 kpoint 30 ibnd 17 solve_linter: root not converged 0.267E+02 kpoint 30 ibnd 17 solve_linter: root not converged 0.277E+02 kpoint 30 ibnd 17 solve_linter: root not converged 0.336E+02 kpoint 31 ibnd 19 solve_linter: root not converged 0.165E+01 kpoint 31 ibnd 19 solve_linter: root not converged 0.985E+00 kpoint 31 ibnd 19 solve_linter: root not converged 0.154E+01 kpoint 33 ibnd 19 solve_linter: root not converged 0.161E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.171E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.124E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.368E+00 kpoint 34 ibnd 19 solve_linter: root not converged 0.316E+00 kpoint 34 ibnd 19 solve_linter: root not converged 0.330E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.210E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.214E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.317E+00 Pert. # 1: Fermi energy shift (Ry) = 0.1940E-10 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.4851E-11 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 15 total cpu time : 2509.3 secs av.it.: 119.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.151E+09 kpoint 10 ibnd 17 solve_linter: root not converged 0.149E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.131E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.783E-02 kpoint 11 ibnd 16 solve_linter: root not converged 0.380E+00 kpoint 11 ibnd 16 solve_linter: root not converged 0.409E+00 kpoint 11 ibnd 16 solve_linter: root not converged 0.563E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.201E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.200E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.902E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.971E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.110E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.116E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.613E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.194E+05 kpoint 14 ibnd 15 solve_linter: root not converged 0.817E+04 kpoint 15 ibnd 15 solve_linter: root not converged 0.785E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.557E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.811E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.118E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.929E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.194E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.947E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.196E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.198E+00 kpoint 21 ibnd 16 solve_linter: root not converged 0.565E+01 kpoint 21 ibnd 16 solve_linter: root not converged 0.266E+01 kpoint 21 ibnd 16 solve_linter: root not converged 0.633E+01 kpoint 22 ibnd 17 solve_linter: root not converged 0.251E+01 kpoint 22 ibnd 17 solve_linter: root not converged 0.146E+01 kpoint 22 ibnd 17 solve_linter: root not converged 0.124E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.202E+01 kpoint 23 ibnd 17 solve_linter: root not converged 0.229E+01 kpoint 23 ibnd 17 solve_linter: root not converged 0.117E+02 kpoint 24 ibnd 17 solve_linter: root not converged 0.286E+00 kpoint 24 ibnd 17 solve_linter: root not converged 0.255E+00 kpoint 24 ibnd 17 solve_linter: root not converged 0.213E+00 kpoint 25 ibnd 17 solve_linter: root not converged 0.989E+00 kpoint 25 ibnd 17 solve_linter: root not converged 0.148E+01 kpoint 25 ibnd 17 solve_linter: root not converged 0.143E+01 kpoint 26 ibnd 16 solve_linter: root not converged 0.188E+03 kpoint 26 ibnd 16 solve_linter: root not converged 0.257E+03 kpoint 26 ibnd 16 solve_linter: root not converged 0.290E+03 kpoint 27 ibnd 17 solve_linter: root not converged 0.700E+00 kpoint 27 ibnd 17 solve_linter: root not converged 0.885E+00 kpoint 27 ibnd 17 solve_linter: root not converged 0.922E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.146E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.130E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.142E+01 kpoint 29 ibnd 18 solve_linter: root not converged 0.920E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.948E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.784E+02 kpoint 30 ibnd 17 solve_linter: root not converged 0.114E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.917E-02 kpoint 30 ibnd 17 solve_linter: root not converged 0.890E-02 kpoint 31 ibnd 19 solve_linter: root not converged 0.283E+00 kpoint 31 ibnd 19 solve_linter: root not converged 0.464E+01 kpoint 31 ibnd 19 solve_linter: root not converged 0.843E+01 kpoint 33 ibnd 19 solve_linter: root not converged 0.307E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.221E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.353E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.120E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.125E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.130E+01 kpoint 35 ibnd 19 solve_linter: root not converged 0.157E+03 kpoint 35 ibnd 19 solve_linter: root not converged 0.123E+01 kpoint 35 ibnd 19 solve_linter: root not converged 0.907E+00 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.1940E-10 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 16 total cpu time : 2709.1 secs av.it.: 122.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.342E+10 kpoint 10 ibnd 17 solve_linter: root not converged 0.475E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.514E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.382E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.150E+01 kpoint 11 ibnd 16 solve_linter: root not converged 0.163E+01 kpoint 11 ibnd 16 solve_linter: root not converged 0.137E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.152E+02 kpoint 12 ibnd 15 solve_linter: root not converged 0.445E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.118E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.200E+02 kpoint 13 ibnd 16 solve_linter: root not converged 0.663E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.339E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.359E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.215E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.174E+06 kpoint 15 ibnd 15 solve_linter: root not converged 0.202E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.301E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.240E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.151E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.805E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.663E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.107E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.587E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.285E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.391E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.540E+00 kpoint 21 ibnd 16 solve_linter: root not converged 0.794E+01 kpoint 21 ibnd 16 solve_linter: root not converged 0.905E+01 kpoint 21 ibnd 16 solve_linter: root not converged 0.311E+01 kpoint 22 ibnd 17 solve_linter: root not converged 0.847E+01 kpoint 22 ibnd 17 solve_linter: root not converged 0.657E+01 kpoint 22 ibnd 17 solve_linter: root not converged 0.943E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.179E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.112E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.426E+01 kpoint 24 ibnd 17 solve_linter: root not converged 0.753E-02 kpoint 24 ibnd 17 solve_linter: root not converged 0.822E-02 kpoint 24 ibnd 17 solve_linter: root not converged 0.810E-02 kpoint 25 ibnd 17 solve_linter: root not converged 0.428E+01 kpoint 25 ibnd 17 solve_linter: root not converged 0.512E+01 kpoint 25 ibnd 17 solve_linter: root not converged 0.458E+01 kpoint 26 ibnd 16 solve_linter: root not converged 0.133E+04 kpoint 26 ibnd 16 solve_linter: root not converged 0.961E+03 kpoint 26 ibnd 16 solve_linter: root not converged 0.112E+04 kpoint 27 ibnd 17 solve_linter: root not converged 0.142E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.141E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.168E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.504E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.518E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.545E+01 kpoint 29 ibnd 18 solve_linter: root not converged 0.292E+03 kpoint 29 ibnd 18 solve_linter: root not converged 0.280E+03 kpoint 29 ibnd 18 solve_linter: root not converged 0.267E+03 kpoint 30 ibnd 17 solve_linter: root not converged 0.349E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.268E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.355E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.170E+02 kpoint 31 ibnd 19 solve_linter: root not converged 0.126E+02 kpoint 31 ibnd 19 solve_linter: root not converged 0.576E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.811E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.577E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.425E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.450E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.411E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.417E+01 kpoint 35 ibnd 19 solve_linter: root not converged 0.269E+01 kpoint 35 ibnd 19 solve_linter: root not converged 0.486E+02 kpoint 35 ibnd 19 solve_linter: root not converged 0.222E+05 Pert. # 1: Fermi energy shift (Ry) = -0.3104E-09 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.1552E-09 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 17 total cpu time : 2913.6 secs av.it.: 124.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E+12 kpoint 10 ibnd 17 solve_linter: root not converged 0.449E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.380E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.289E+00 kpoint 11 ibnd 16 solve_linter: root not converged 0.971E+01 kpoint 11 ibnd 16 solve_linter: root not converged 0.119E+02 kpoint 11 ibnd 16 solve_linter: root not converged 0.193E+02 kpoint 12 ibnd 15 solve_linter: root not converged 0.286E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.257E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.527E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.807E-02 kpoint 13 ibnd 16 solve_linter: root not converged 0.335E+02 kpoint 13 ibnd 16 solve_linter: root not converged 0.343E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.110E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.632E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.267E+06 kpoint 15 ibnd 15 solve_linter: root not converged 0.211E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.195E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.293E+01 kpoint 16 ibnd 16 solve_linter: root not converged 0.106E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.869E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.944E-02 kpoint 17 ibnd 17 solve_linter: root not converged 0.118E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.115E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.162E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.322E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.588E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.686E+01 kpoint 21 ibnd 16 solve_linter: root not converged 0.205E+03 kpoint 21 ibnd 16 solve_linter: root not converged 0.206E+03 kpoint 21 ibnd 16 solve_linter: root not converged 0.288E+03 kpoint 22 ibnd 17 solve_linter: root not converged 0.692E+02 kpoint 22 ibnd 17 solve_linter: root not converged 0.498E+02 kpoint 22 ibnd 17 solve_linter: root not converged 0.609E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.424E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.537E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.368E+03 kpoint 24 ibnd 17 solve_linter: root not converged 0.661E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.635E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.834E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.332E+02 kpoint 25 ibnd 17 solve_linter: root not converged 0.502E+02 kpoint 25 ibnd 17 solve_linter: root not converged 0.462E+02 kpoint 26 ibnd 16 solve_linter: root not converged 0.445E+04 kpoint 26 ibnd 16 solve_linter: root not converged 0.806E+04 kpoint 26 ibnd 16 solve_linter: root not converged 0.613E+04 kpoint 27 ibnd 17 solve_linter: root not converged 0.108E+00 kpoint 27 ibnd 17 solve_linter: root not converged 0.143E+00 kpoint 27 ibnd 17 solve_linter: root not converged 0.130E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.450E+02 kpoint 28 ibnd 17 solve_linter: root not converged 0.400E+02 kpoint 28 ibnd 17 solve_linter: root not converged 0.367E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.310E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.286E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.266E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.334E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.317E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.259E+00 kpoint 31 ibnd 19 solve_linter: root not converged 0.289E+03 kpoint 31 ibnd 19 solve_linter: root not converged 0.228E+01 kpoint 31 ibnd 19 solve_linter: root not converged 0.281E+03 kpoint 33 ibnd 19 solve_linter: root not converged 0.100E+01 kpoint 33 ibnd 19 solve_linter: root not converged 0.787E+00 kpoint 33 ibnd 19 solve_linter: root not converged 0.124E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.392E+02 kpoint 34 ibnd 19 solve_linter: root not converged 0.382E+02 kpoint 34 ibnd 19 solve_linter: root not converged 0.420E+02 kpoint 35 ibnd 19 solve_linter: root not converged 0.282E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.586E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.694E-01 Pert. # 1: Fermi energy shift (Ry) = -0.6209E-09 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.1242E-08 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 18 total cpu time : 3124.0 secs av.it.: 128.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.315E+13 kpoint 10 ibnd 17 solve_linter: root not converged 0.300E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.332E+00 kpoint 10 ibnd 17 solve_linter: root not converged 0.318E+00 kpoint 11 ibnd 16 solve_linter: root not converged 0.121E+02 kpoint 11 ibnd 16 solve_linter: root not converged 0.123E+02 kpoint 11 ibnd 16 solve_linter: root not converged 0.113E+02 kpoint 12 ibnd 15 solve_linter: root not converged 0.752E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.114E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.392E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.369E+02 kpoint 13 ibnd 16 solve_linter: root not converged 0.274E+02 kpoint 13 ibnd 16 solve_linter: root not converged 0.505E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.108E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.503E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.430E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.212E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.288E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.197E+01 kpoint 16 ibnd 16 solve_linter: root not converged 0.767E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.375E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.138E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.758E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.105E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.162E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.304E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.373E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.339E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.225E-01 kpoint 21 ibnd 16 solve_linter: root not converged 0.413E+02 kpoint 21 ibnd 16 solve_linter: root not converged 0.302E+02 kpoint 21 ibnd 16 solve_linter: root not converged 0.375E+02 kpoint 22 ibnd 17 solve_linter: root not converged 0.702E+02 kpoint 22 ibnd 17 solve_linter: root not converged 0.600E+02 kpoint 22 ibnd 17 solve_linter: root not converged 0.480E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.612E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.962E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.384E+02 kpoint 24 ibnd 17 solve_linter: root not converged 0.626E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.623E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.636E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.340E+02 kpoint 25 ibnd 17 solve_linter: root not converged 0.368E+02 kpoint 25 ibnd 17 solve_linter: root not converged 0.286E+02 kpoint 26 ibnd 16 solve_linter: root not converged 0.110E+05 kpoint 26 ibnd 16 solve_linter: root not converged 0.114E+04 kpoint 26 ibnd 16 solve_linter: root not converged 0.704E+04 kpoint 27 ibnd 17 solve_linter: root not converged 0.103E+00 kpoint 27 ibnd 17 solve_linter: root not converged 0.923E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.132E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.396E+02 kpoint 28 ibnd 17 solve_linter: root not converged 0.418E+02 kpoint 28 ibnd 17 solve_linter: root not converged 0.483E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.240E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.283E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.278E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.241E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.278E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.274E+00 kpoint 31 ibnd 19 solve_linter: root not converged 0.539E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.176E+03 kpoint 31 ibnd 19 solve_linter: root not converged 0.180E+03 kpoint 33 ibnd 19 solve_linter: root not converged 0.588E+00 kpoint 33 ibnd 19 solve_linter: root not converged 0.725E+00 kpoint 33 ibnd 19 solve_linter: root not converged 0.666E+00 kpoint 34 ibnd 19 solve_linter: root not converged 0.351E+02 kpoint 34 ibnd 19 solve_linter: root not converged 0.368E+02 kpoint 34 ibnd 19 solve_linter: root not converged 0.348E+02 kpoint 35 ibnd 19 solve_linter: root not converged 0.695E+03 kpoint 35 ibnd 19 solve_linter: root not converged 0.125E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.181E+02 Pert. # 1: Fermi energy shift (Ry) = 0.4967E-08 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.4967E-08 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 19 total cpu time : 3335.5 secs av.it.: 128.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E+15 kpoint 10 ibnd 17 solve_linter: root not converged 0.297E+01 kpoint 10 ibnd 17 solve_linter: root not converged 0.367E+01 kpoint 10 ibnd 17 solve_linter: root not converged 0.313E+01 kpoint 11 ibnd 16 solve_linter: root not converged 0.120E+03 kpoint 11 ibnd 16 solve_linter: root not converged 0.807E+02 kpoint 11 ibnd 16 solve_linter: root not converged 0.150E+03 kpoint 12 ibnd 15 solve_linter: root not converged 0.175E+02 kpoint 12 ibnd 15 solve_linter: root not converged 0.382E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.192E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.197E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.241E+03 kpoint 13 ibnd 16 solve_linter: root not converged 0.987E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.346E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.342E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.358E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.233E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.160E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.234E+02 kpoint 16 ibnd 16 solve_linter: root not converged 0.823E-02 kpoint 16 ibnd 16 solve_linter: root not converged 0.909E-02 kpoint 16 ibnd 16 solve_linter: root not converged 0.877E-02 kpoint 17 ibnd 17 solve_linter: root not converged 0.703E+01 kpoint 17 ibnd 17 solve_linter: root not converged 0.224E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.104E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.177E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.168E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.137E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.173E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.806E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.184E-01 kpoint 21 ibnd 16 solve_linter: root not converged 0.277E+03 kpoint 21 ibnd 16 solve_linter: root not converged 0.132E+04 kpoint 21 ibnd 16 solve_linter: root not converged 0.114E+04 kpoint 22 ibnd 17 solve_linter: root not converged 0.909E-02 kpoint 22 ibnd 17 solve_linter: root not converged 0.323E+03 kpoint 22 ibnd 17 solve_linter: root not converged 0.461E+03 kpoint 23 ibnd 17 solve_linter: root not converged 0.964E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.569E+03 kpoint 23 ibnd 17 solve_linter: root not converged 0.136E+04 kpoint 24 ibnd 17 solve_linter: root not converged 0.650E+00 kpoint 24 ibnd 17 solve_linter: root not converged 0.590E+00 kpoint 24 ibnd 17 solve_linter: root not converged 0.597E+00 kpoint 25 ibnd 17 solve_linter: root not converged 0.280E+03 kpoint 25 ibnd 17 solve_linter: root not converged 0.438E+03 kpoint 25 ibnd 17 solve_linter: root not converged 0.359E+03 kpoint 26 ibnd 16 solve_linter: root not converged 0.174E+04 kpoint 26 ibnd 16 solve_linter: root not converged 0.486E+05 kpoint 26 ibnd 16 solve_linter: root not converged 0.466E+05 kpoint 27 ibnd 17 solve_linter: root not converged 0.108E+01 kpoint 27 ibnd 17 solve_linter: root not converged 0.120E+01 kpoint 27 ibnd 17 solve_linter: root not converged 0.895E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.389E+03 kpoint 28 ibnd 17 solve_linter: root not converged 0.388E+03 kpoint 28 ibnd 17 solve_linter: root not converged 0.334E+03 kpoint 29 ibnd 18 solve_linter: root not converged 0.262E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.229E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.292E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.184E+01 kpoint 30 ibnd 17 solve_linter: root not converged 0.277E+01 kpoint 30 ibnd 17 solve_linter: root not converged 0.245E+01 kpoint 31 ibnd 19 solve_linter: root not converged 0.198E+04 kpoint 31 ibnd 19 solve_linter: root not converged 0.140E+04 kpoint 31 ibnd 19 solve_linter: root not converged 0.190E+04 kpoint 33 ibnd 19 solve_linter: root not converged 0.758E+01 kpoint 33 ibnd 19 solve_linter: root not converged 0.765E+01 kpoint 33 ibnd 19 solve_linter: root not converged 0.708E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.313E+03 kpoint 34 ibnd 19 solve_linter: root not converged 0.321E+03 kpoint 34 ibnd 19 solve_linter: root not converged 0.341E+03 kpoint 35 ibnd 19 solve_linter: root not converged 0.109E+04 kpoint 35 ibnd 19 solve_linter: root not converged 0.151E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.163E+03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 20 total cpu time : 3552.1 secs av.it.: 132.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.285E+16 kpoint 10 ibnd 17 solve_linter: root not converged 0.686E+01 kpoint 10 ibnd 17 solve_linter: root not converged 0.584E+01 kpoint 10 ibnd 17 solve_linter: root not converged 0.612E+01 kpoint 11 ibnd 16 solve_linter: root not converged 0.140E+03 kpoint 11 ibnd 16 solve_linter: root not converged 0.179E+03 kpoint 11 ibnd 16 solve_linter: root not converged 0.190E+03 kpoint 12 ibnd 15 solve_linter: root not converged 0.490E+02 kpoint 12 ibnd 15 solve_linter: root not converged 0.389E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.129E+02 kpoint 13 ibnd 16 solve_linter: root not converged 0.621E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.137E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.617E+03 kpoint 14 ibnd 15 solve_linter: root not converged 0.531E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.697E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.607E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.465E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.453E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.387E+02 kpoint 16 ibnd 16 solve_linter: root not converged 0.173E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.175E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.176E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.258E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.502E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.228E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.278E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.294E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.294E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.228E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.172E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.748E+00 kpoint 21 ibnd 16 solve_linter: root not converged 0.325E+04 kpoint 21 ibnd 16 solve_linter: root not converged 0.207E+04 kpoint 21 ibnd 16 solve_linter: root not converged 0.394E+03 kpoint 22 ibnd 17 solve_linter: root not converged 0.521E+00 kpoint 22 ibnd 17 solve_linter: root not converged 0.194E+03 kpoint 22 ibnd 17 solve_linter: root not converged 0.375E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.796E+03 kpoint 23 ibnd 17 solve_linter: root not converged 0.294E+04 kpoint 23 ibnd 17 solve_linter: root not converged 0.717E+03 kpoint 24 ibnd 17 solve_linter: root not converged 0.135E+01 kpoint 24 ibnd 17 solve_linter: root not converged 0.109E+01 kpoint 24 ibnd 17 solve_linter: root not converged 0.112E+01 kpoint 25 ibnd 17 solve_linter: root not converged 0.455E+03 kpoint 25 ibnd 17 solve_linter: root not converged 0.628E+03 kpoint 25 ibnd 17 solve_linter: root not converged 0.617E+03 kpoint 26 ibnd 16 solve_linter: root not converged 0.785E+05 kpoint 26 ibnd 16 solve_linter: root not converged 0.367E+05 kpoint 26 ibnd 16 solve_linter: root not converged 0.134E+06 kpoint 27 ibnd 17 solve_linter: root not converged 0.233E+01 kpoint 27 ibnd 17 solve_linter: root not converged 0.209E+01 kpoint 27 ibnd 17 solve_linter: root not converged 0.244E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.606E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.834E+03 kpoint 28 ibnd 17 solve_linter: root not converged 0.158E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.466E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.457E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.484E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.469E+01 kpoint 30 ibnd 17 solve_linter: root not converged 0.488E+01 kpoint 30 ibnd 17 solve_linter: root not converged 0.432E+01 kpoint 31 ibnd 19 solve_linter: root not converged 0.329E+04 kpoint 31 ibnd 19 solve_linter: root not converged 0.114E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.121E-01 kpoint 32 ibnd 19 solve_linter: root not converged 0.126E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.116E+02 kpoint 33 ibnd 19 solve_linter: root not converged 0.199E+02 kpoint 33 ibnd 19 solve_linter: root not converged 0.152E+02 kpoint 34 ibnd 19 solve_linter: root not converged 0.586E+03 kpoint 34 ibnd 19 solve_linter: root not converged 0.676E+03 kpoint 34 ibnd 19 solve_linter: root not converged 0.593E+03 kpoint 35 ibnd 19 solve_linter: root not converged 0.358E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.854E+03 kpoint 35 ibnd 19 solve_linter: root not converged 0.610E+00 Pert. # 1: Fermi energy shift (Ry) = -0.1589E-06 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.1589E-06 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 21 total cpu time : 3770.0 secs av.it.: 133.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E+18 kpoint 10 ibnd 17 solve_linter: root not converged 0.605E+02 kpoint 10 ibnd 17 solve_linter: root not converged 0.788E+02 kpoint 10 ibnd 17 solve_linter: root not converged 0.526E+02 kpoint 11 ibnd 16 solve_linter: root not converged 0.230E+04 kpoint 11 ibnd 16 solve_linter: root not converged 0.176E+04 kpoint 11 ibnd 16 solve_linter: root not converged 0.201E+04 kpoint 12 ibnd 15 solve_linter: root not converged 0.473E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.482E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.487E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.471E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.197E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.615E-02 kpoint 14 ibnd 15 solve_linter: root not converged 0.243E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.232E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.204E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.379E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.324E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.309E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.191E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.198E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.186E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.169E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.229E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.198E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.345E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.402E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.364E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.126E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.551E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.784E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.213E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.356E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.505E-01 kpoint 21 ibnd 16 solve_linter: root not converged 0.903E+04 kpoint 21 ibnd 16 solve_linter: root not converged 0.412E+04 kpoint 21 ibnd 16 solve_linter: root not converged 0.791E+04 kpoint 22 ibnd 17 solve_linter: root not converged 0.398E-01 kpoint 22 ibnd 17 solve_linter: root not converged 0.501E-01 kpoint 22 ibnd 17 solve_linter: root not converged 0.434E-01 kpoint 23 ibnd 17 solve_linter: root not converged 0.115E+04 kpoint 23 ibnd 17 solve_linter: root not converged 0.169E+05 kpoint 23 ibnd 17 solve_linter: root not converged 0.737E+04 kpoint 24 ibnd 17 solve_linter: root not converged 0.128E+02 kpoint 24 ibnd 17 solve_linter: root not converged 0.127E+02 kpoint 24 ibnd 17 solve_linter: root not converged 0.115E+02 kpoint 25 ibnd 17 solve_linter: root not converged 0.614E+04 kpoint 25 ibnd 17 solve_linter: root not converged 0.809E+04 kpoint 25 ibnd 17 solve_linter: root not converged 0.761E+04 kpoint 26 ibnd 16 solve_linter: root not converged 0.320E+06 kpoint 26 ibnd 16 solve_linter: root not converged 0.116E+07 kpoint 26 ibnd 16 solve_linter: root not converged 0.117E+07 kpoint 27 ibnd 17 solve_linter: root not converged 0.228E+02 kpoint 27 ibnd 17 solve_linter: root not converged 0.234E+02 kpoint 27 ibnd 17 solve_linter: root not converged 0.217E+02 kpoint 28 ibnd 17 solve_linter: root not converged 0.159E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.248E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.771E+04 kpoint 29 ibnd 18 solve_linter: root not converged 0.491E+01 kpoint 29 ibnd 18 solve_linter: root not converged 0.491E+01 kpoint 29 ibnd 18 solve_linter: root not converged 0.603E+01 kpoint 30 ibnd 17 solve_linter: root not converged 0.400E+02 kpoint 30 ibnd 17 solve_linter: root not converged 0.487E+02 kpoint 30 ibnd 17 solve_linter: root not converged 0.504E+02 kpoint 31 ibnd 19 solve_linter: root not converged 0.148E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.165E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.172E-01 kpoint 32 ibnd 19 solve_linter: root not converged 0.129E-01 kpoint 32 ibnd 19 solve_linter: root not converged 0.116E-01 kpoint 32 ibnd 19 solve_linter: root not converged 0.109E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.126E+03 kpoint 33 ibnd 19 solve_linter: root not converged 0.150E+03 kpoint 33 ibnd 19 solve_linter: root not converged 0.127E+03 kpoint 34 ibnd 19 solve_linter: root not converged 0.700E+04 kpoint 34 ibnd 19 solve_linter: root not converged 0.636E+04 kpoint 34 ibnd 19 solve_linter: root not converged 0.586E+04 kpoint 35 ibnd 19 solve_linter: root not converged 0.710E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.136E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.250E-01 Pert. # 1: Fermi energy shift (Ry) = -0.1272E-05 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.6358E-06 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 22 total cpu time : 3995.4 secs av.it.: 138.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.256E+19 kpoint 10 ibnd 17 solve_linter: root not converged 0.177E+03 kpoint 10 ibnd 17 solve_linter: root not converged 0.203E+03 kpoint 10 ibnd 17 solve_linter: root not converged 0.176E+03 kpoint 11 ibnd 16 solve_linter: root not converged 0.537E+04 kpoint 11 ibnd 16 solve_linter: root not converged 0.458E+04 kpoint 11 ibnd 16 solve_linter: root not converged 0.558E+04 kpoint 12 ibnd 15 solve_linter: root not converged 0.798E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.131E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.518E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.323E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.156E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.170E+05 kpoint 14 ibnd 15 solve_linter: root not converged 0.583E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.643E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.792E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.107E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.908E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.102E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.490E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.514E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.471E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.397E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.509E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.423E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.934E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.102E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.752E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.579E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.665E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.141E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.506E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.156E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.258E+00 kpoint 21 ibnd 16 solve_linter: root not converged 0.432E+05 kpoint 21 ibnd 16 solve_linter: root not converged 0.302E+05 kpoint 21 ibnd 16 solve_linter: root not converged 0.101E+05 kpoint 22 ibnd 17 solve_linter: root not converged 0.120E+00 kpoint 22 ibnd 17 solve_linter: root not converged 0.109E+00 kpoint 22 ibnd 17 solve_linter: root not converged 0.119E+00 kpoint 23 ibnd 17 solve_linter: root not converged 0.236E+04 kpoint 23 ibnd 17 solve_linter: root not converged 0.329E+05 kpoint 23 ibnd 17 solve_linter: root not converged 0.432E+05 kpoint 24 ibnd 17 solve_linter: root not converged 0.369E+02 kpoint 24 ibnd 17 solve_linter: root not converged 0.293E+02 kpoint 24 ibnd 17 solve_linter: root not converged 0.311E+02 kpoint 25 ibnd 17 solve_linter: root not converged 0.146E+05 kpoint 25 ibnd 17 solve_linter: root not converged 0.169E+05 kpoint 25 ibnd 17 solve_linter: root not converged 0.181E+05 kpoint 26 ibnd 16 solve_linter: root not converged 0.158E+07 kpoint 26 ibnd 16 solve_linter: root not converged 0.354E+07 kpoint 26 ibnd 16 solve_linter: root not converged 0.366E+07 kpoint 27 ibnd 17 solve_linter: root not converged 0.590E+02 kpoint 27 ibnd 17 solve_linter: root not converged 0.537E+02 kpoint 27 ibnd 17 solve_linter: root not converged 0.550E+02 kpoint 28 ibnd 17 solve_linter: root not converged 0.102E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.170E+05 kpoint 28 ibnd 17 solve_linter: root not converged 0.458E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.126E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.122E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.138E+02 kpoint 30 ibnd 17 solve_linter: root not converged 0.115E+03 kpoint 30 ibnd 17 solve_linter: root not converged 0.127E+03 kpoint 30 ibnd 17 solve_linter: root not converged 0.149E+03 kpoint 31 ibnd 19 solve_linter: root not converged 0.471E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.437E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.636E-01 kpoint 32 ibnd 19 solve_linter: root not converged 0.322E-01 kpoint 32 ibnd 19 solve_linter: root not converged 0.317E-01 kpoint 32 ibnd 19 solve_linter: root not converged 0.354E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.355E+03 kpoint 33 ibnd 19 solve_linter: root not converged 0.574E+03 kpoint 33 ibnd 19 solve_linter: root not converged 0.320E+03 kpoint 34 ibnd 19 solve_linter: root not converged 0.158E+05 kpoint 34 ibnd 19 solve_linter: root not converged 0.192E+05 kpoint 34 ibnd 19 solve_linter: root not converged 0.143E+05 kpoint 35 ibnd 19 solve_linter: root not converged 0.260E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.101E+03 kpoint 35 ibnd 19 solve_linter: root not converged 0.691E+00 Pert. # 1: Fermi energy shift (Ry) = -0.1017E-04 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 23 total cpu time : 4224.4 secs av.it.: 140.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E+21 kpoint 10 ibnd 17 solve_linter: root not converged 0.159E+04 kpoint 10 ibnd 17 solve_linter: root not converged 0.201E+04 kpoint 10 ibnd 17 solve_linter: root not converged 0.176E+04 kpoint 11 ibnd 16 solve_linter: root not converged 0.561E+05 kpoint 11 ibnd 16 solve_linter: root not converged 0.399E+05 kpoint 11 ibnd 16 solve_linter: root not converged 0.664E+05 kpoint 12 ibnd 15 solve_linter: root not converged 0.345E+02 kpoint 12 ibnd 15 solve_linter: root not converged 0.326E+04 kpoint 12 ibnd 15 solve_linter: root not converged 0.323E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.204E+02 kpoint 13 ibnd 16 solve_linter: root not converged 0.237E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.107E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.617E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.583E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.584E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.902E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.103E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.121E+01 kpoint 16 ibnd 16 solve_linter: root not converged 0.859E-02 kpoint 16 ibnd 16 solve_linter: root not converged 0.843E-02 kpoint 16 ibnd 16 solve_linter: root not converged 0.741E-02 kpoint 17 ibnd 17 solve_linter: root not converged 0.418E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.550E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.443E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.910E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.860E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.815E+01 kpoint 19 ibnd 17 solve_linter: root not converged 0.760E+01 kpoint 19 ibnd 17 solve_linter: root not converged 0.110E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.285E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.151E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.226E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.381E+02 kpoint 21 ibnd 16 solve_linter: root not converged 0.136E+06 kpoint 21 ibnd 16 solve_linter: root not converged 0.401E+06 kpoint 21 ibnd 16 solve_linter: root not converged 0.255E+06 kpoint 22 ibnd 17 solve_linter: root not converged 0.107E+01 kpoint 22 ibnd 17 solve_linter: root not converged 0.104E+01 kpoint 22 ibnd 17 solve_linter: root not converged 0.928E+00 kpoint 23 ibnd 17 solve_linter: root not converged 0.172E+05 kpoint 23 ibnd 17 solve_linter: root not converged 0.171E+06 kpoint 23 ibnd 17 solve_linter: root not converged 0.414E+06 kpoint 24 ibnd 17 solve_linter: root not converged 0.334E+03 kpoint 24 ibnd 17 solve_linter: root not converged 0.310E+03 kpoint 24 ibnd 17 solve_linter: root not converged 0.297E+03 kpoint 25 ibnd 17 solve_linter: root not converged 0.156E+06 kpoint 25 ibnd 17 solve_linter: root not converged 0.234E+06 kpoint 25 ibnd 17 solve_linter: root not converged 0.198E+06 kpoint 26 ibnd 16 solve_linter: root not converged 0.193E+07 kpoint 26 ibnd 16 solve_linter: root not converged 0.118E+08 kpoint 26 ibnd 16 solve_linter: root not converged 0.363E+07 kpoint 27 ibnd 17 solve_linter: root not converged 0.533E+03 kpoint 27 ibnd 17 solve_linter: root not converged 0.602E+03 kpoint 27 ibnd 17 solve_linter: root not converged 0.492E+03 kpoint 28 ibnd 17 solve_linter: root not converged 0.807E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.173E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.589E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.132E+03 kpoint 29 ibnd 18 solve_linter: root not converged 0.131E+03 kpoint 29 ibnd 18 solve_linter: root not converged 0.158E+03 kpoint 30 ibnd 17 solve_linter: root not converged 0.104E+04 kpoint 30 ibnd 17 solve_linter: root not converged 0.135E+04 kpoint 30 ibnd 17 solve_linter: root not converged 0.138E+04 kpoint 31 ibnd 19 solve_linter: root not converged 0.385E+00 kpoint 31 ibnd 19 solve_linter: root not converged 0.423E+00 kpoint 31 ibnd 19 solve_linter: root not converged 0.456E+00 kpoint 32 ibnd 19 solve_linter: root not converged 0.320E+00 kpoint 32 ibnd 19 solve_linter: root not converged 0.355E+00 kpoint 32 ibnd 19 solve_linter: root not converged 0.368E+00 kpoint 33 ibnd 19 solve_linter: root not converged 0.326E+04 kpoint 33 ibnd 19 solve_linter: root not converged 0.449E+04 kpoint 33 ibnd 19 solve_linter: root not converged 0.333E+04 kpoint 34 ibnd 19 solve_linter: root not converged 0.174E+06 kpoint 34 ibnd 19 solve_linter: root not converged 0.153E+06 kpoint 34 ibnd 19 solve_linter: root not converged 0.156E+06 kpoint 35 ibnd 19 solve_linter: root not converged 0.101E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.111E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.110E-01 Pert. # 1: Fermi energy shift (Ry) = -0.6104E-04 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 24 total cpu time : 4460.5 secs av.it.: 144.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.229E+22 kpoint 10 ibnd 17 solve_linter: root not converged 0.443E+04 kpoint 10 ibnd 17 solve_linter: root not converged 0.477E+04 kpoint 10 ibnd 17 solve_linter: root not converged 0.487E+04 kpoint 11 ibnd 16 solve_linter: root not converged 0.159E+06 kpoint 11 ibnd 16 solve_linter: root not converged 0.136E+06 kpoint 11 ibnd 16 solve_linter: root not converged 0.984E+05 kpoint 12 ibnd 15 solve_linter: root not converged 0.650E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.752E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.665E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.557E-02 kpoint 13 ibnd 16 solve_linter: root not converged 0.104E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.405E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.164E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.184E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.216E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.295E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.268E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.258E+01 kpoint 16 ibnd 16 solve_linter: root not converged 0.226E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.233E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.237E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.165E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.117E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.108E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.251E+02 kpoint 18 ibnd 16 solve_linter: root not converged 0.294E+02 kpoint 18 ibnd 16 solve_linter: root not converged 0.225E+02 kpoint 19 ibnd 17 solve_linter: root not converged 0.267E+01 kpoint 19 ibnd 17 solve_linter: root not converged 0.777E+01 kpoint 19 ibnd 17 solve_linter: root not converged 0.415E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.661E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.935E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.151E+02 kpoint 21 ibnd 16 solve_linter: root not converged 0.809E+06 kpoint 21 ibnd 16 solve_linter: root not converged 0.749E+06 kpoint 21 ibnd 16 solve_linter: root not converged 0.309E+06 kpoint 22 ibnd 17 solve_linter: root not converged 0.343E+01 kpoint 22 ibnd 17 solve_linter: root not converged 0.291E+01 kpoint 22 ibnd 17 solve_linter: root not converged 0.339E+01 kpoint 23 ibnd 17 solve_linter: root not converged 0.127E+06 kpoint 23 ibnd 17 solve_linter: root not converged 0.415E+06 kpoint 23 ibnd 17 solve_linter: root not converged 0.995E+06 kpoint 24 ibnd 17 solve_linter: root not converged 0.102E+04 kpoint 24 ibnd 17 solve_linter: root not converged 0.849E+03 kpoint 24 ibnd 17 solve_linter: root not converged 0.867E+03 kpoint 25 ibnd 17 solve_linter: root not converged 0.446E+06 kpoint 25 ibnd 17 solve_linter: root not converged 0.479E+06 kpoint 25 ibnd 17 solve_linter: root not converged 0.522E+06 kpoint 26 ibnd 16 solve_linter: root not converged 0.106E+09 kpoint 26 ibnd 16 solve_linter: root not converged 0.351E+07 kpoint 26 ibnd 16 solve_linter: root not converged 0.694E+08 kpoint 27 ibnd 17 solve_linter: root not converged 0.144E+04 kpoint 27 ibnd 17 solve_linter: root not converged 0.148E+04 kpoint 27 ibnd 17 solve_linter: root not converged 0.158E+04 kpoint 28 ibnd 17 solve_linter: root not converged 0.847E+02 kpoint 28 ibnd 17 solve_linter: root not converged 0.289E+02 kpoint 28 ibnd 17 solve_linter: root not converged 0.133E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.331E+03 kpoint 29 ibnd 18 solve_linter: root not converged 0.340E+03 kpoint 29 ibnd 18 solve_linter: root not converged 0.404E+03 kpoint 30 ibnd 17 solve_linter: root not converged 0.299E+04 kpoint 30 ibnd 17 solve_linter: root not converged 0.377E+04 kpoint 30 ibnd 17 solve_linter: root not converged 0.422E+04 kpoint 31 ibnd 19 solve_linter: root not converged 0.136E+01 kpoint 31 ibnd 19 solve_linter: root not converged 0.126E+01 kpoint 31 ibnd 19 solve_linter: root not converged 0.162E+01 kpoint 32 ibnd 19 solve_linter: root not converged 0.907E+00 kpoint 32 ibnd 19 solve_linter: root not converged 0.866E+00 kpoint 32 ibnd 19 solve_linter: root not converged 0.948E+00 kpoint 33 ibnd 19 solve_linter: root not converged 0.824E+04 kpoint 33 ibnd 19 solve_linter: root not converged 0.158E+05 kpoint 33 ibnd 19 solve_linter: root not converged 0.895E+04 kpoint 34 ibnd 19 solve_linter: root not converged 0.442E+06 kpoint 34 ibnd 19 solve_linter: root not converged 0.959E-02 kpoint 34 ibnd 19 solve_linter: root not converged 0.189E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.273E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.323E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.346E-01 Pert. # 1: Fermi energy shift (Ry) = -0.1628E-03 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.1628E-03 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 25 total cpu time : 4698.8 secs av.it.: 146.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.901E+23 kpoint 10 ibnd 17 solve_linter: root not converged 0.442E+05 kpoint 10 ibnd 17 solve_linter: root not converged 0.566E+05 kpoint 10 ibnd 17 solve_linter: root not converged 0.432E+05 kpoint 11 ibnd 16 solve_linter: root not converged 0.155E+07 kpoint 11 ibnd 16 solve_linter: root not converged 0.122E+07 kpoint 11 ibnd 16 solve_linter: root not converged 0.113E+07 kpoint 12 ibnd 15 solve_linter: root not converged 0.583E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.170E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.994E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.747E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.201E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.198E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.168E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.158E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.159E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.245E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.238E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.226E+02 kpoint 16 ibnd 16 solve_linter: root not converged 0.176E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.254E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.166E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.126E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.114E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.103E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.232E+03 kpoint 18 ibnd 16 solve_linter: root not converged 0.281E+03 kpoint 18 ibnd 16 solve_linter: root not converged 0.272E+03 kpoint 19 ibnd 17 solve_linter: root not converged 0.499E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.511E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.510E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.180E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.680E+03 kpoint 20 ibnd 16 solve_linter: root not converged 0.204E+01 kpoint 21 ibnd 16 solve_linter: root not converged 0.135E+08 kpoint 21 ibnd 16 solve_linter: root not converged 0.125E+08 kpoint 21 ibnd 16 solve_linter: root not converged 0.846E+07 kpoint 22 ibnd 17 solve_linter: root not converged 0.271E+02 kpoint 22 ibnd 17 solve_linter: root not converged 0.332E+02 kpoint 22 ibnd 17 solve_linter: root not converged 0.312E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.318E+07 kpoint 23 ibnd 17 solve_linter: root not converged 0.118E+08 kpoint 23 ibnd 17 solve_linter: root not converged 0.789E+06 kpoint 24 ibnd 17 solve_linter: root not converged 0.899E+04 kpoint 24 ibnd 17 solve_linter: root not converged 0.924E+04 kpoint 24 ibnd 17 solve_linter: root not converged 0.793E+04 kpoint 25 ibnd 17 solve_linter: root not converged 0.468E+07 kpoint 25 ibnd 17 solve_linter: root not converged 0.512E+07 kpoint 25 ibnd 17 solve_linter: root not converged 0.509E+07 kpoint 26 ibnd 16 solve_linter: root not converged 0.479E+09 kpoint 26 ibnd 16 solve_linter: root not converged 0.104E+10 kpoint 26 ibnd 16 solve_linter: root not converged 0.794E+09 kpoint 27 ibnd 17 solve_linter: root not converged 0.148E+05 kpoint 27 ibnd 17 solve_linter: root not converged 0.159E+05 kpoint 27 ibnd 17 solve_linter: root not converged 0.168E+05 kpoint 28 ibnd 17 solve_linter: root not converged 0.194E+02 kpoint 28 ibnd 17 solve_linter: root not converged 0.334E+02 kpoint 28 ibnd 17 solve_linter: root not converged 0.296E+02 kpoint 29 ibnd 18 solve_linter: root not converged 0.321E+04 kpoint 29 ibnd 18 solve_linter: root not converged 0.371E+04 kpoint 29 ibnd 18 solve_linter: root not converged 0.400E+04 kpoint 30 ibnd 17 solve_linter: root not converged 0.333E+05 kpoint 30 ibnd 17 solve_linter: root not converged 0.323E+05 kpoint 30 ibnd 17 solve_linter: root not converged 0.369E+05 kpoint 31 ibnd 19 solve_linter: root not converged 0.149E+02 kpoint 31 ibnd 19 solve_linter: root not converged 0.107E+02 kpoint 31 ibnd 19 solve_linter: root not converged 0.113E+02 kpoint 32 ibnd 19 solve_linter: root not converged 0.939E+01 kpoint 32 ibnd 19 solve_linter: root not converged 0.915E+01 kpoint 32 ibnd 19 solve_linter: root not converged 0.775E+01 kpoint 33 ibnd 19 solve_linter: root not converged 0.820E+05 kpoint 33 ibnd 19 solve_linter: root not converged 0.112E+06 kpoint 33 ibnd 19 solve_linter: root not converged 0.690E+05 kpoint 34 ibnd 19 solve_linter: root not converged 0.121E+00 kpoint 34 ibnd 19 solve_linter: root not converged 0.129E+00 kpoint 34 ibnd 19 solve_linter: root not converged 0.220E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.326E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.315E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.287E+00 Pert. # 1: Fermi energy shift (Ry) = -0.6510E-03 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.6510E-03 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 26 total cpu time : 4943.7 secs av.it.: 150.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E+25 kpoint 10 ibnd 17 solve_linter: root not converged 0.133E+06 kpoint 10 ibnd 17 solve_linter: root not converged 0.108E+06 kpoint 10 ibnd 17 solve_linter: root not converged 0.122E+06 kpoint 11 ibnd 16 solve_linter: root not converged 0.396E+07 kpoint 11 ibnd 16 solve_linter: root not converged 0.357E+07 kpoint 11 ibnd 16 solve_linter: root not converged 0.401E+07 kpoint 12 ibnd 15 solve_linter: root not converged 0.469E+04 kpoint 12 ibnd 15 solve_linter: root not converged 0.127E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.554E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.445E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.176E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.390E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.453E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.493E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.520E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.708E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.588E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.698E+02 kpoint 16 ibnd 16 solve_linter: root not converged 0.615E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.497E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.498E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.421E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.481E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.344E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.650E+03 kpoint 18 ibnd 16 solve_linter: root not converged 0.540E+03 kpoint 18 ibnd 16 solve_linter: root not converged 0.515E+03 kpoint 19 ibnd 17 solve_linter: root not converged 0.115E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.135E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.138E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.439E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.685E+02 kpoint 20 ibnd 16 solve_linter: root not converged 0.781E+01 kpoint 21 ibnd 16 solve_linter: root not converged 0.564E+08 kpoint 21 ibnd 16 solve_linter: root not converged 0.262E+08 kpoint 21 ibnd 16 solve_linter: root not converged 0.480E+07 kpoint 22 ibnd 17 solve_linter: root not converged 0.871E+02 kpoint 22 ibnd 17 solve_linter: root not converged 0.783E+02 kpoint 22 ibnd 17 solve_linter: root not converged 0.826E+02 kpoint 23 ibnd 17 solve_linter: root not converged 0.857E+07 kpoint 23 ibnd 17 solve_linter: root not converged 0.430E+08 kpoint 23 ibnd 17 solve_linter: root not converged 0.369E+08 kpoint 24 ibnd 17 solve_linter: root not converged 0.272E+05 kpoint 24 ibnd 17 solve_linter: root not converged 0.217E+05 kpoint 24 ibnd 17 solve_linter: root not converged 0.222E+05 kpoint 25 ibnd 17 solve_linter: root not converged 0.887E+07 kpoint 25 ibnd 17 solve_linter: root not converged 0.117E+08 kpoint 25 ibnd 17 solve_linter: root not converged 0.145E+08 kpoint 26 ibnd 16 solve_linter: root not converged 0.835E+09 kpoint 26 ibnd 16 solve_linter: root not converged 0.272E+10 kpoint 26 ibnd 16 solve_linter: root not converged 0.225E+09 kpoint 27 ibnd 17 solve_linter: root not converged 0.402E+05 kpoint 27 ibnd 17 solve_linter: root not converged 0.273E+05 kpoint 27 ibnd 17 solve_linter: root not converged 0.400E+05 kpoint 28 ibnd 17 solve_linter: root not converged 0.371E+04 kpoint 28 ibnd 17 solve_linter: root not converged 0.128E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.139E+01 kpoint 29 ibnd 18 solve_linter: root not converged 0.958E+04 kpoint 29 ibnd 18 solve_linter: root not converged 0.876E+04 kpoint 29 ibnd 18 solve_linter: root not converged 0.978E+04 kpoint 30 ibnd 17 solve_linter: root not converged 0.821E+05 kpoint 30 ibnd 17 solve_linter: root not converged 0.923E+05 kpoint 30 ibnd 17 solve_linter: root not converged 0.104E+06 kpoint 31 ibnd 19 solve_linter: root not converged 0.361E+02 kpoint 31 ibnd 19 solve_linter: root not converged 0.316E+02 kpoint 31 ibnd 19 solve_linter: root not converged 0.409E+02 kpoint 32 ibnd 19 solve_linter: root not converged 0.236E+02 kpoint 32 ibnd 19 solve_linter: root not converged 0.219E+02 kpoint 32 ibnd 19 solve_linter: root not converged 0.250E+02 kpoint 33 ibnd 19 solve_linter: root not converged 0.230E+06 kpoint 33 ibnd 19 solve_linter: root not converged 0.379E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.230E+06 kpoint 34 ibnd 19 solve_linter: root not converged 0.100E+00 kpoint 34 ibnd 19 solve_linter: root not converged 0.222E+00 kpoint 34 ibnd 19 solve_linter: root not converged 0.145E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.737E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.890E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.845E+00 Pert. # 1: Fermi energy shift (Ry) = -0.1042E-01 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 27 total cpu time : 5191.2 secs av.it.: 152.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.797E+26 kpoint 10 ibnd 17 solve_linter: root not converged 0.122E+07 kpoint 10 ibnd 17 solve_linter: root not converged 0.158E+07 kpoint 10 ibnd 17 solve_linter: root not converged 0.128E+07 kpoint 11 ibnd 16 solve_linter: root not converged 0.243E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.293E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.291E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.656E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.953E+03 kpoint 12 ibnd 15 solve_linter: root not converged 0.334E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.200E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.192E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.190E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.450E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.951E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.456E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.641E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.697E+03 kpoint 15 ibnd 15 solve_linter: root not converged 0.653E+03 kpoint 16 ibnd 16 solve_linter: root not converged 0.485E+01 kpoint 16 ibnd 16 solve_linter: root not converged 0.707E+01 kpoint 16 ibnd 16 solve_linter: root not converged 0.472E+01 kpoint 17 ibnd 17 solve_linter: root not converged 0.300E+01 kpoint 17 ibnd 17 solve_linter: root not converged 0.534E+01 kpoint 17 ibnd 17 solve_linter: root not converged 0.350E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.966E-02 kpoint 18 ibnd 16 solve_linter: root not converged 0.748E-02 kpoint 18 ibnd 16 solve_linter: root not converged 0.791E-02 kpoint 19 ibnd 17 solve_linter: root not converged 0.145E+01 kpoint 19 ibnd 17 solve_linter: root not converged 0.139E+01 kpoint 19 ibnd 17 solve_linter: root not converged 0.151E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.383E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.304E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.279E-01 kpoint 21 ibnd 16 solve_linter: root not converged 0.487E+09 kpoint 21 ibnd 16 solve_linter: root not converged 0.435E+09 kpoint 21 ibnd 16 solve_linter: root not converged 0.238E+09 kpoint 22 ibnd 17 solve_linter: root not converged 0.747E+03 kpoint 22 ibnd 17 solve_linter: root not converged 0.881E+03 kpoint 22 ibnd 17 solve_linter: root not converged 0.907E+03 kpoint 23 ibnd 17 solve_linter: root not converged 0.123E+09 kpoint 23 ibnd 17 solve_linter: root not converged 0.426E+09 kpoint 23 ibnd 17 solve_linter: root not converged 0.707E+08 kpoint 24 ibnd 17 solve_linter: root not converged 0.786E-02 kpoint 24 ibnd 17 solve_linter: root not converged 0.878E-02 kpoint 24 ibnd 17 solve_linter: root not converged 0.231E+06 kpoint 25 ibnd 17 solve_linter: root not converged 0.123E+09 kpoint 25 ibnd 17 solve_linter: root not converged 0.149E+09 kpoint 25 ibnd 17 solve_linter: root not converged 0.152E+09 kpoint 26 ibnd 16 solve_linter: root not converged 0.141E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.160E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.851E-02 kpoint 27 ibnd 17 solve_linter: root not converged 0.411E+06 kpoint 27 ibnd 17 solve_linter: root not converged 0.424E+06 kpoint 27 ibnd 17 solve_linter: root not converged 0.461E+06 kpoint 28 ibnd 17 solve_linter: root not converged 0.377E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.163E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.223E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.912E+05 kpoint 29 ibnd 18 solve_linter: root not converged 0.108E+06 kpoint 29 ibnd 18 solve_linter: root not converged 0.116E+06 kpoint 30 ibnd 17 solve_linter: root not converged 0.980E+06 kpoint 30 ibnd 17 solve_linter: root not converged 0.923E+06 kpoint 30 ibnd 17 solve_linter: root not converged 0.110E+07 kpoint 31 ibnd 19 solve_linter: root not converged 0.333E+03 kpoint 31 ibnd 19 solve_linter: root not converged 0.330E+03 kpoint 31 ibnd 19 solve_linter: root not converged 0.316E+03 kpoint 32 ibnd 19 solve_linter: root not converged 0.253E+03 kpoint 32 ibnd 19 solve_linter: root not converged 0.249E+03 kpoint 32 ibnd 19 solve_linter: root not converged 0.225E+03 kpoint 33 ibnd 19 solve_linter: root not converged 0.192E+07 kpoint 33 ibnd 19 solve_linter: root not converged 0.333E+07 kpoint 33 ibnd 19 solve_linter: root not converged 0.193E+07 kpoint 34 ibnd 19 solve_linter: root not converged 0.701E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.238E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.110E+02 kpoint 35 ibnd 19 solve_linter: root not converged 0.911E+01 kpoint 35 ibnd 19 solve_linter: root not converged 0.932E+01 kpoint 35 ibnd 19 solve_linter: root not converged 0.835E+01 Pert. # 1: Fermi energy shift (Ry) = -0.1042E-01 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.1042E-01 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 28 total cpu time : 5446.0 secs av.it.: 157.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.179E+28 kpoint 10 ibnd 17 solve_linter: root not converged 0.369E+07 kpoint 10 ibnd 17 solve_linter: root not converged 0.302E+07 kpoint 10 ibnd 17 solve_linter: root not converged 0.358E+07 kpoint 11 ibnd 16 solve_linter: root not converged 0.800E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.600E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.485E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.977E-02 kpoint 12 ibnd 15 solve_linter: root not converged 0.895E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.445E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.469E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.538E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.578E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.218E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.404E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.195E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.808E-02 kpoint 15 ibnd 15 solve_linter: root not converged 0.866E-02 kpoint 15 ibnd 15 solve_linter: root not converged 0.777E-02 kpoint 16 ibnd 16 solve_linter: root not converged 0.176E+02 kpoint 16 ibnd 16 solve_linter: root not converged 0.148E+02 kpoint 16 ibnd 16 solve_linter: root not converged 0.148E+02 kpoint 17 ibnd 17 solve_linter: root not converged 0.102E+02 kpoint 17 ibnd 17 solve_linter: root not converged 0.845E+01 kpoint 17 ibnd 17 solve_linter: root not converged 0.755E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.200E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.191E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.215E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.359E+01 kpoint 19 ibnd 17 solve_linter: root not converged 0.377E+01 kpoint 19 ibnd 17 solve_linter: root not converged 0.393E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.698E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.504E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.533E-01 kpoint 21 ibnd 16 solve_linter: root not converged 0.142E+10 kpoint 21 ibnd 16 solve_linter: root not converged 0.705E+09 kpoint 21 ibnd 16 solve_linter: root not converged 0.250E+09 kpoint 22 ibnd 17 solve_linter: root not converged 0.240E+04 kpoint 22 ibnd 17 solve_linter: root not converged 0.213E+04 kpoint 22 ibnd 17 solve_linter: root not converged 0.224E+04 kpoint 23 ibnd 17 solve_linter: root not converged 0.182E+09 kpoint 23 ibnd 17 solve_linter: root not converged 0.105E+10 kpoint 23 ibnd 17 solve_linter: root not converged 0.104E+10 kpoint 24 ibnd 17 solve_linter: root not converged 0.229E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.196E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.252E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.262E+09 kpoint 25 ibnd 17 solve_linter: root not converged 0.325E+09 kpoint 25 ibnd 17 solve_linter: root not converged 0.437E+09 kpoint 26 ibnd 16 solve_linter: root not converged 0.214E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.278E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.234E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.106E+07 kpoint 27 ibnd 17 solve_linter: root not converged 0.806E+06 kpoint 27 ibnd 17 solve_linter: root not converged 0.113E+07 kpoint 28 ibnd 17 solve_linter: root not converged 0.129E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.489E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.558E-02 kpoint 29 ibnd 18 solve_linter: root not converged 0.276E+06 kpoint 29 ibnd 18 solve_linter: root not converged 0.234E+06 kpoint 29 ibnd 18 solve_linter: root not converged 0.285E+06 kpoint 30 ibnd 17 solve_linter: root not converged 0.229E+07 kpoint 30 ibnd 17 solve_linter: root not converged 0.258E+07 kpoint 30 ibnd 17 solve_linter: root not converged 0.316E+07 kpoint 31 ibnd 19 solve_linter: root not converged 0.102E+04 kpoint 31 ibnd 19 solve_linter: root not converged 0.855E+03 kpoint 31 ibnd 19 solve_linter: root not converged 0.108E+04 kpoint 32 ibnd 19 solve_linter: root not converged 0.927E+03 kpoint 32 ibnd 19 solve_linter: root not converged 0.631E+03 kpoint 32 ibnd 19 solve_linter: root not converged 0.934E+03 kpoint 33 ibnd 19 solve_linter: root not converged 0.592E+07 kpoint 33 ibnd 19 solve_linter: root not converged 0.129E+08 kpoint 33 ibnd 19 solve_linter: root not converged 0.681E-02 kpoint 34 ibnd 19 solve_linter: root not converged 0.500E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.364E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.628E+01 kpoint 35 ibnd 19 solve_linter: root not converged 0.192E+02 kpoint 35 ibnd 19 solve_linter: root not converged 0.247E+02 kpoint 35 ibnd 19 solve_linter: root not converged 0.245E+02 Pert. # 1: Fermi energy shift (Ry) = 0.1667E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.1667E+00 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 29 total cpu time : 5702.9 secs av.it.: 158.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.702E+29 kpoint 10 ibnd 17 solve_linter: root not converged 0.219E+08 kpoint 10 ibnd 17 solve_linter: root not converged 0.426E+08 kpoint 10 ibnd 17 solve_linter: root not converged 0.303E+08 kpoint 11 ibnd 16 solve_linter: root not converged 0.662E+00 kpoint 11 ibnd 16 solve_linter: root not converged 0.716E+00 kpoint 11 ibnd 16 solve_linter: root not converged 0.763E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.772E-01 kpoint 12 ibnd 15 solve_linter: root not converged 0.178E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.943E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.669E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.467E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.525E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.171E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.621E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.346E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.770E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.886E-01 kpoint 15 ibnd 15 solve_linter: root not converged 0.898E-01 kpoint 16 ibnd 16 solve_linter: root not converged 0.125E+03 kpoint 16 ibnd 16 solve_linter: root not converged 0.189E+03 kpoint 16 ibnd 16 solve_linter: root not converged 0.134E+03 kpoint 17 ibnd 17 solve_linter: root not converged 0.803E+02 kpoint 17 ibnd 17 solve_linter: root not converged 0.188E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.838E+02 kpoint 18 ibnd 16 solve_linter: root not converged 0.251E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.221E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.217E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.371E+02 kpoint 19 ibnd 17 solve_linter: root not converged 0.368E+02 kpoint 19 ibnd 17 solve_linter: root not converged 0.407E+02 kpoint 20 ibnd 16 solve_linter: root not converged 0.709E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.660E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.780E+00 kpoint 21 ibnd 16 solve_linter: root not converged 0.123E+11 kpoint 21 ibnd 16 solve_linter: root not converged 0.745E+10 kpoint 21 ibnd 16 solve_linter: root not converged 0.680E+10 kpoint 22 ibnd 17 solve_linter: root not converged 0.202E+05 kpoint 22 ibnd 17 solve_linter: root not converged 0.221E+05 kpoint 22 ibnd 17 solve_linter: root not converged 0.232E+05 kpoint 23 ibnd 17 solve_linter: root not converged 0.249E+10 kpoint 23 ibnd 17 solve_linter: root not converged 0.118E+11 kpoint 23 ibnd 17 solve_linter: root not converged 0.877E+09 kpoint 24 ibnd 17 solve_linter: root not converged 0.664E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.623E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.291E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.190E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.861E-02 kpoint 25 ibnd 17 solve_linter: root not converged 0.395E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.519E+00 kpoint 26 ibnd 16 solve_linter: root not converged 0.202E+00 kpoint 26 ibnd 16 solve_linter: root not converged 0.246E+00 kpoint 27 ibnd 17 solve_linter: root not converged 0.103E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.182E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.139E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.169E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.106E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.842E-02 kpoint 29 ibnd 18 solve_linter: root not converged 0.240E+07 kpoint 29 ibnd 18 solve_linter: root not converged 0.277E+07 kpoint 29 ibnd 18 solve_linter: root not converged 0.302E+07 kpoint 30 ibnd 17 solve_linter: root not converged 0.283E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.630E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.234E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.886E+04 kpoint 31 ibnd 19 solve_linter: root not converged 0.880E+04 kpoint 31 ibnd 19 solve_linter: root not converged 0.785E+04 kpoint 32 ibnd 19 solve_linter: root not converged 0.685E+04 kpoint 32 ibnd 19 solve_linter: root not converged 0.696E+04 kpoint 32 ibnd 19 solve_linter: root not converged 0.691E+04 kpoint 33 ibnd 19 solve_linter: root not converged 0.660E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.669E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.616E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.835E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.655E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.158E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.237E+03 kpoint 35 ibnd 19 solve_linter: root not converged 0.243E+03 kpoint 35 ibnd 19 solve_linter: root not converged 0.214E+03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 30 total cpu time : 5978.4 secs av.it.: 163.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E+31 kpoint 4 ibnd 17 solve_linter: root not converged 0.515E+02 kpoint 10 ibnd 17 solve_linter: root not converged 0.105E+09 kpoint 10 ibnd 17 solve_linter: root not converged 0.866E+08 kpoint 10 ibnd 17 solve_linter: root not converged 0.103E+09 kpoint 11 ibnd 16 solve_linter: root not converged 0.230E+01 kpoint 11 ibnd 16 solve_linter: root not converged 0.165E+01 kpoint 11 ibnd 16 solve_linter: root not converged 0.156E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.176E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.162E+00 kpoint 12 ibnd 15 solve_linter: root not converged 0.363E+00 kpoint 13 ibnd 16 solve_linter: root not converged 0.146E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.103E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.729E+00 kpoint 14 ibnd 15 solve_linter: root not converged 0.219E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.433E+01 kpoint 14 ibnd 15 solve_linter: root not converged 0.580E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.246E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.245E+00 kpoint 15 ibnd 15 solve_linter: root not converged 0.237E+00 kpoint 16 ibnd 16 solve_linter: root not converged 0.521E+03 kpoint 16 ibnd 16 solve_linter: root not converged 0.464E+03 kpoint 16 ibnd 16 solve_linter: root not converged 0.433E+03 kpoint 17 ibnd 17 solve_linter: root not converged 0.589E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.242E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.365E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.580E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.535E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.598E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.134E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.108E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.168E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.163E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.113E+01 kpoint 20 ibnd 16 solve_linter: root not converged 0.761E-01 kpoint 21 ibnd 16 solve_linter: root not converged 0.421E+11 kpoint 21 ibnd 16 solve_linter: root not converged 0.183E+11 kpoint 21 ibnd 16 solve_linter: root not converged 0.631E+10 kpoint 22 ibnd 17 solve_linter: root not converged 0.698E+05 kpoint 22 ibnd 17 solve_linter: root not converged 0.595E+05 kpoint 22 ibnd 17 solve_linter: root not converged 0.624E+05 kpoint 23 ibnd 17 solve_linter: root not converged 0.611E+10 kpoint 23 ibnd 17 solve_linter: root not converged 0.288E+11 kpoint 23 ibnd 17 solve_linter: root not converged 0.289E+11 kpoint 24 ibnd 17 solve_linter: root not converged 0.416E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.168E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.682E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.324E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.235E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.177E-01 kpoint 26 ibnd 16 solve_linter: root not converged 0.604E+00 kpoint 26 ibnd 16 solve_linter: root not converged 0.507E+00 kpoint 26 ibnd 16 solve_linter: root not converged 0.527E+00 kpoint 27 ibnd 17 solve_linter: root not converged 0.349E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.259E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.184E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.373E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.593E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.314E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.774E+07 kpoint 29 ibnd 18 solve_linter: root not converged 0.754E+07 kpoint 29 ibnd 18 solve_linter: root not converged 0.832E+07 kpoint 30 ibnd 17 solve_linter: root not converged 0.435E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.493E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.735E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.290E+05 kpoint 31 ibnd 19 solve_linter: root not converged 0.239E+05 kpoint 31 ibnd 19 solve_linter: root not converged 0.326E+05 kpoint 32 ibnd 19 solve_linter: root not converged 0.203E+05 kpoint 32 ibnd 19 solve_linter: root not converged 0.194E+05 kpoint 32 ibnd 19 solve_linter: root not converged 0.196E+05 kpoint 33 ibnd 19 solve_linter: root not converged 0.150E+00 kpoint 33 ibnd 19 solve_linter: root not converged 0.171E+00 kpoint 33 ibnd 19 solve_linter: root not converged 0.185E+00 kpoint 34 ibnd 19 solve_linter: root not converged 0.190E+00 kpoint 34 ibnd 19 solve_linter: root not converged 0.418E+00 kpoint 34 ibnd 19 solve_linter: root not converged 0.159E+00 kpoint 35 ibnd 19 solve_linter: root not converged 0.623E+03 kpoint 35 ibnd 19 solve_linter: root not converged 0.724E+03 kpoint 35 ibnd 19 solve_linter: root not converged 0.711E+03 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.5333E+01 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 31 total cpu time : 6244.5 secs av.it.: 165.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.620E+32 kpoint 6 ibnd 16 solve_linter: root not converged 0.308E-01 kpoint 6 ibnd 16 solve_linter: root not converged 0.384E+01 kpoint 10 ibnd 17 solve_linter: root not converged 0.203E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.252E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.572E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.189E+02 kpoint 11 ibnd 16 solve_linter: root not converged 0.198E+02 kpoint 11 ibnd 16 solve_linter: root not converged 0.220E+02 kpoint 12 ibnd 15 solve_linter: root not converged 0.188E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.738E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.833E+01 kpoint 13 ibnd 16 solve_linter: root not converged 0.155E+02 kpoint 13 ibnd 16 solve_linter: root not converged 0.139E+02 kpoint 13 ibnd 16 solve_linter: root not converged 0.111E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.241E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.617E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.110E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.220E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.230E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.246E+01 kpoint 16 ibnd 16 solve_linter: root not converged 0.347E+04 kpoint 16 ibnd 16 solve_linter: root not converged 0.519E+04 kpoint 16 ibnd 16 solve_linter: root not converged 0.408E+04 kpoint 17 ibnd 17 solve_linter: root not converged 0.477E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.621E-01 kpoint 17 ibnd 17 solve_linter: root not converged 0.746E-01 kpoint 18 ibnd 16 solve_linter: root not converged 0.684E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.557E+01 kpoint 18 ibnd 16 solve_linter: root not converged 0.634E+01 kpoint 19 ibnd 17 solve_linter: root not converged 0.154E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.777E-01 kpoint 19 ibnd 17 solve_linter: root not converged 0.146E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.711E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.217E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.178E+00 kpoint 21 ibnd 16 solve_linter: root not converged 0.368E+12 kpoint 21 ibnd 16 solve_linter: root not converged 0.179E+12 kpoint 21 ibnd 16 solve_linter: root not converged 0.190E+12 kpoint 22 ibnd 17 solve_linter: root not converged 0.561E+06 kpoint 22 ibnd 17 solve_linter: root not converged 0.577E+06 kpoint 22 ibnd 17 solve_linter: root not converged 0.640E+06 kpoint 23 ibnd 17 solve_linter: root not converged 0.705E+11 kpoint 23 ibnd 17 solve_linter: root not converged 0.350E+12 kpoint 23 ibnd 17 solve_linter: root not converged 0.591E+11 kpoint 24 ibnd 17 solve_linter: root not converged 0.106E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.351E+00 kpoint 24 ibnd 17 solve_linter: root not converged 0.130E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.462E+00 kpoint 25 ibnd 17 solve_linter: root not converged 0.306E+00 kpoint 25 ibnd 17 solve_linter: root not converged 0.515E+00 kpoint 26 ibnd 16 solve_linter: root not converged 0.768E+01 kpoint 26 ibnd 16 solve_linter: root not converged 0.490E+01 kpoint 26 ibnd 16 solve_linter: root not converged 0.464E+01 kpoint 27 ibnd 17 solve_linter: root not converged 0.827E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.618E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.882E-02 kpoint 28 ibnd 17 solve_linter: root not converged 0.299E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.310E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.247E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.172E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.844E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.636E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.112E-01 kpoint 30 ibnd 17 solve_linter: root not converged 0.219E+00 kpoint 30 ibnd 17 solve_linter: root not converged 0.116E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.139E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.388E-01 kpoint 31 ibnd 19 solve_linter: root not converged 0.325E-01 kpoint 32 ibnd 19 solve_linter: root not converged 0.597E-02 kpoint 32 ibnd 19 solve_linter: root not converged 0.195E+00 kpoint 32 ibnd 19 solve_linter: root not converged 0.684E-01 kpoint 33 ibnd 19 solve_linter: root not converged 0.181E+01 kpoint 33 ibnd 19 solve_linter: root not converged 0.187E+01 kpoint 33 ibnd 19 solve_linter: root not converged 0.173E+01 kpoint 34 ibnd 19 solve_linter: root not converged 0.302E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.586E-01 kpoint 34 ibnd 19 solve_linter: root not converged 0.926E-01 kpoint 35 ibnd 19 solve_linter: root not converged 0.642E+04 kpoint 35 ibnd 19 solve_linter: root not converged 0.682E+04 kpoint 35 ibnd 19 solve_linter: root not converged 0.588E+04 Pert. # 1: Fermi energy shift (Ry) = 0.2133E+02 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.1067E+02 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 32 total cpu time : 6517.8 secs av.it.: 170.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E+34 kpoint 6 ibnd 16 solve_linter: root not converged 0.349E+01 kpoint 7 ibnd 16 solve_linter: root not converged 0.711E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.592E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.353E-01 kpoint 10 ibnd 17 solve_linter: root not converged 0.562E-01 kpoint 11 ibnd 16 solve_linter: root not converged 0.672E+02 kpoint 11 ibnd 16 solve_linter: root not converged 0.605E+02 kpoint 11 ibnd 16 solve_linter: root not converged 0.439E+02 kpoint 12 ibnd 15 solve_linter: root not converged 0.596E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.652E+01 kpoint 12 ibnd 15 solve_linter: root not converged 0.179E+02 kpoint 13 ibnd 16 solve_linter: root not converged 0.292E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.410E-01 kpoint 13 ibnd 16 solve_linter: root not converged 0.436E-01 kpoint 14 ibnd 15 solve_linter: root not converged 0.609E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.922E+02 kpoint 14 ibnd 15 solve_linter: root not converged 0.982E+02 kpoint 15 ibnd 15 solve_linter: root not converged 0.765E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.619E+01 kpoint 15 ibnd 15 solve_linter: root not converged 0.593E+01 kpoint 16 ibnd 16 solve_linter: root not converged 0.144E+05 kpoint 16 ibnd 16 solve_linter: root not converged 0.123E+05 kpoint 16 ibnd 16 solve_linter: root not converged 0.121E+05 kpoint 17 ibnd 17 solve_linter: root not converged 0.129E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.155E+00 kpoint 17 ibnd 17 solve_linter: root not converged 0.154E+00 kpoint 18 ibnd 16 solve_linter: root not converged 0.178E+02 kpoint 18 ibnd 16 solve_linter: root not converged 0.164E+02 kpoint 18 ibnd 16 solve_linter: root not converged 0.190E+02 kpoint 19 ibnd 17 solve_linter: root not converged 0.532E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.202E+00 kpoint 19 ibnd 17 solve_linter: root not converged 0.406E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.337E+00 kpoint 20 ibnd 16 solve_linter: root not converged 0.110E-01 kpoint 20 ibnd 16 solve_linter: root not converged 0.109E-01 kpoint 21 ibnd 16 solve_linter: root not converged 0.135E+13 kpoint 21 ibnd 16 solve_linter: root not converged 0.552E+12 kpoint 21 ibnd 16 solve_linter: root not converged 0.225E+12 kpoint 22 ibnd 17 solve_linter: root not converged 0.172E+07 kpoint 22 ibnd 17 solve_linter: root not converged 0.170E+07 kpoint 22 ibnd 17 solve_linter: root not converged 0.179E+07 kpoint 23 ibnd 17 solve_linter: root not converged 0.226E+12 kpoint 23 ibnd 17 solve_linter: root not converged 0.101E+13 kpoint 23 ibnd 17 solve_linter: root not converged 0.846E+12 kpoint 24 ibnd 17 solve_linter: root not converged 0.283E-01 kpoint 24 ibnd 17 solve_linter: root not converged 0.402E+00 kpoint 24 ibnd 17 solve_linter: root not converged 0.324E-01 kpoint 25 ibnd 17 solve_linter: root not converged 0.834E+00 kpoint 25 ibnd 17 solve_linter: root not converged 0.533E+00 kpoint 25 ibnd 17 solve_linter: root not converged 0.856E+00 kpoint 26 ibnd 16 solve_linter: root not converged 0.211E+02 kpoint 26 ibnd 16 solve_linter: root not converged 0.166E+02 kpoint 26 ibnd 16 solve_linter: root not converged 0.105E+02 kpoint 27 ibnd 17 solve_linter: root not converged 0.254E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.186E-01 kpoint 27 ibnd 17 solve_linter: root not converged 0.167E-01 kpoint 28 ibnd 17 solve_linter: root not converged 0.909E+00 kpoint 28 ibnd 17 solve_linter: root not converged 0.117E+01 kpoint 28 ibnd 17 solve_linter: root not converged 0.874E+00 kpoint 29 ibnd 18 solve_linter: root not converged 0.119E-01 kpoint 29 ibnd 18 solve_linter: root not converged 0.111E-01