Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:39:39 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 Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 27 7 2642 1683 249 Max 38 28 8 2648 1711 261 Sum 2675 1993 567 190491 122211 18467 bravais-lattice index = 14 lattice parameter (alat) = 11.8769 a.u. unit-cell volume = 2995.5712 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.876928 celldm(2)= 1.012570 celldm(3)= 1.853142 celldm(4)= -0.080373 celldm(5)= -0.147982 celldm(6)= -0.240736 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.243762 0.982791 0.000000 ) a(3) = ( -0.274232 -0.221473 1.819308 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.248031 0.180928 ) b(2) = ( 0.000000 1.017511 0.123867 ) b(3) = ( 0.000000 0.000000 0.549659 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1832198), wk = 0.0416667 k( 3) = ( 0.0000000 0.2543777 0.0309666), wk = 0.0416667 k( 4) = ( 0.0000000 0.2543777 0.2141864), wk = 0.0416667 k( 5) = ( 0.0000000 0.2543777 -0.1522532), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5087554 -0.0619333), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5087554 0.1212865), wk = 0.0416667 k( 8) = ( 0.2500000 0.0620077 0.0452320), wk = 0.0416667 k( 9) = ( 0.2500000 0.0620077 0.2284518), wk = 0.0416667 k( 10) = ( 0.2500000 0.0620077 -0.1379878), wk = 0.0416667 k( 11) = ( 0.2500000 0.3163854 0.0761987), wk = 0.0416667 k( 12) = ( 0.2500000 0.3163854 0.2594185), wk = 0.0416667 k( 13) = ( 0.2500000 0.3163854 -0.1070211), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4467477 -0.0167013), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4467477 0.1665185), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4467477 -0.1999211), wk = 0.0416667 k( 17) = ( 0.2500000 -0.1923700 0.0142654), wk = 0.0416667 k( 18) = ( 0.2500000 -0.1923700 0.1974852), wk = 0.0416667 k( 19) = ( 0.2500000 -0.1923700 -0.1689544), wk = 0.0416667 k( 20) = ( -0.5000000 -0.1240154 -0.0904640), wk = 0.0208333 k( 21) = ( -0.5000000 -0.1240154 0.0927558), wk = 0.0416667 k( 22) = ( -0.5000000 0.1303624 -0.0594974), wk = 0.0416667 k( 23) = ( -0.5000000 0.1303624 0.1237224), wk = 0.0416667 k( 24) = ( -0.5000000 0.1303624 -0.2427172), wk = 0.0416667 k( 25) = ( -0.5000000 -0.6327708 -0.1523973), wk = 0.0208333 k( 26) = ( -0.5000000 -0.6327708 0.0308225), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 190491 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 122211 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.13 Mb ( 450, 164) NL pseudopotentials 1.87 Mb ( 225, 544) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2647) G-vector shells 0.02 Mb ( 2594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.50 Mb ( 450, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.72 Mb ( 544, 2, 164) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 135.98668, renormalised to 136.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 17.1 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.7 secs total energy = -905.98918378 Ry Harris-Foulkes estimate = -906.72223173 Ry estimated scf accuracy < 1.02201923 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 4.5 total cpu time spent up to now is 103.1 secs total energy = -906.06402595 Ry Harris-Foulkes estimate = -906.66305723 Ry estimated scf accuracy < 1.43028440 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 5.0 negative rho (up, down): 1.036E-02 0.000E+00 total cpu time spent up to now is 153.1 secs total energy = -849.33698647 Ry Harris-Foulkes estimate = -931.75957591 Ry estimated scf accuracy < 85020.76911814 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 7.3 total cpu time spent up to now is 195.6 secs total energy = -905.51126161 Ry Harris-Foulkes estimate = -906.45495363 Ry estimated scf accuracy < 122.05693029 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 3.0 total cpu time spent up to now is 225.1 secs total energy = -906.29973212 Ry Harris-Foulkes estimate = -906.31690149 Ry estimated scf accuracy < 3.05337915 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 2.9 total cpu time spent up to now is 252.4 secs total energy = -906.22304998 Ry Harris-Foulkes estimate = -906.52394851 Ry estimated scf accuracy < 19.21728347 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 2.2 total cpu time spent up to now is 279.0 secs total energy = -906.35424809 Ry Harris-Foulkes estimate = -906.45339298 Ry estimated scf accuracy < 4.72199801 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 304.4 secs total energy = -906.40855258 Ry Harris-Foulkes estimate = -906.42260139 Ry estimated scf accuracy < 0.42671931 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 330.2 secs total energy = -906.35620383 Ry Harris-Foulkes estimate = -906.46381791 Ry estimated scf accuracy < 6.13349768 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 356.2 secs total energy = -906.41495940 Ry Harris-Foulkes estimate = -906.41632629 Ry estimated scf accuracy < 0.09159005 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 5.3 total cpu time spent up to now is 384.7 secs total energy = -906.41359004 Ry Harris-Foulkes estimate = -906.41730375 Ry estimated scf accuracy < 0.20433488 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 2.0 total cpu time spent up to now is 409.4 secs total energy = -906.39578646 Ry Harris-Foulkes estimate = -906.41633574 Ry estimated scf accuracy < 0.08957793 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-05, avg # of iterations = 4.5 total cpu time spent up to now is 448.0 secs total energy = -905.87940125 Ry Harris-Foulkes estimate = -906.72550151 Ry estimated scf accuracy < 72.49917408 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-05, avg # of iterations = 4.0 total cpu time spent up to now is 483.6 secs total energy = -906.40693576 Ry Harris-Foulkes estimate = -906.41931621 Ry estimated scf accuracy < 0.58992664 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-05, avg # of iterations = 3.0 total cpu time spent up to now is 512.8 secs total energy = -906.34321433 Ry Harris-Foulkes estimate = -906.47718658 Ry estimated scf accuracy < 7.80897568 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-05, avg # of iterations = 3.0 total cpu time spent up to now is 541.5 secs total energy = -906.41229479 Ry Harris-Foulkes estimate = -906.41798671 Ry estimated scf accuracy < 0.29432049 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 565.7 secs total energy = -906.41525196 Ry Harris-Foulkes estimate = -906.41535985 Ry estimated scf accuracy < 0.01443275 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 590.1 secs total energy = -906.41447257 Ry Harris-Foulkes estimate = -906.41572116 Ry estimated scf accuracy < 0.04583326 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.0 total cpu time spent up to now is 618.5 secs total energy = -906.40456015 Ry Harris-Foulkes estimate = -906.42594810 Ry estimated scf accuracy < 1.08170520 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.0 total cpu time spent up to now is 646.7 secs total energy = -906.41509334 Ry Harris-Foulkes estimate = -906.41545501 Ry estimated scf accuracy < 0.01863176 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 670.3 secs total energy = -906.41517111 Ry Harris-Foulkes estimate = -906.41541694 Ry estimated scf accuracy < 0.00687418 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 2.6 negative rho (up, down): 4.265E-06 0.000E+00 total cpu time spent up to now is 695.5 secs total energy = -906.41456283 Ry Harris-Foulkes estimate = -906.41544196 Ry estimated scf accuracy < 0.01067137 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 5.0 total cpu time spent up to now is 730.2 secs total energy = -906.41020081 Ry Harris-Foulkes estimate = -906.42060307 Ry estimated scf accuracy < 0.40965006 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 5.5 total cpu time spent up to now is 765.7 secs total energy = -906.41270056 Ry Harris-Foulkes estimate = -906.41793156 Ry estimated scf accuracy < 0.26147805 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 791.8 secs total energy = -906.41514216 Ry Harris-Foulkes estimate = -906.41548215 Ry estimated scf accuracy < 0.01651298 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 818.1 secs total energy = -906.41476218 Ry Harris-Foulkes estimate = -906.41583379 Ry estimated scf accuracy < 0.04971695 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 2.0 negative rho (up, down): 4.966E-07 0.000E+00 total cpu time spent up to now is 844.4 secs total energy = -906.41367590 Ry Harris-Foulkes estimate = -906.41696469 Ry estimated scf accuracy < 0.15553462 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 2.0 negative rho (up, down): 1.147E-06 0.000E+00 total cpu time spent up to now is 870.1 secs total energy = -906.41461364 Ry Harris-Foulkes estimate = -906.41605760 Ry estimated scf accuracy < 0.06718367 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 2.0 negative rho (up, down): 9.375E-07 0.000E+00 total cpu time spent up to now is 895.6 secs total energy = -906.41507926 Ry Harris-Foulkes estimate = -906.41550508 Ry estimated scf accuracy < 0.01505467 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 2.0 negative rho (up, down): 1.398E-05 0.000E+00 total cpu time spent up to now is 921.6 secs total energy = -906.41314834 Ry Harris-Foulkes estimate = -906.41679189 Ry estimated scf accuracy < 0.13365792 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 3.0 negative rho (up, down): 2.162E-05 0.000E+00 total cpu time spent up to now is 953.6 secs total energy = -906.38604158 Ry Harris-Foulkes estimate = -906.44293074 Ry estimated scf accuracy < 2.97461572 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 3.0 negative rho (up, down): 2.250E-05 0.000E+00 total cpu time spent up to now is 985.6 secs total energy = -906.40091378 Ry Harris-Foulkes estimate = -906.42889700 Ry estimated scf accuracy < 1.41776726 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 3.0 negative rho (up, down): 2.410E-05 0.000E+00 total cpu time spent up to now is 1017.1 secs total energy = -906.40227161 Ry Harris-Foulkes estimate = -906.42812860 Ry estimated scf accuracy < 1.31575345 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 3.0 negative rho (up, down): 3.006E-05 0.000E+00 total cpu time spent up to now is 1047.9 secs total energy = -906.41234974 Ry Harris-Foulkes estimate = -906.41710708 Ry estimated scf accuracy < 0.16841252 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 3.0 negative rho (up, down): 3.420E-05 0.000E+00 total cpu time spent up to now is 1080.5 secs total energy = -906.36641867 Ry Harris-Foulkes estimate = -906.46019222 Ry estimated scf accuracy < 4.99368754 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 3.0 negative rho (up, down): 3.670E-05 0.000E+00 total cpu time spent up to now is 1115.9 secs total energy = -906.38148518 Ry Harris-Foulkes estimate = -906.44636657 Ry estimated scf accuracy < 3.47989614 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 3.0 negative rho (up, down): 3.945E-05 0.000E+00 total cpu time spent up to now is 1148.5 secs total energy = -906.39759573 Ry Harris-Foulkes estimate = -906.43140625 Ry estimated scf accuracy < 1.70080243 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 3.0 negative rho (up, down): 6.626E-05 0.000E+00 total cpu time spent up to now is 1182.5 secs total energy = -906.35001133 Ry Harris-Foulkes estimate = -906.45323369 Ry estimated scf accuracy < 4.34875790 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 6.0 negative rho (up, down): 2.917E-04 0.000E+00 total cpu time spent up to now is 1236.6 secs total energy = -887.89859747 Ry Harris-Foulkes estimate = -911.61615444 Ry estimated scf accuracy < 22189.87172219 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 11.6 negative rho (up, down): 1.630E-03 0.000E+00 total cpu time spent up to now is 1299.8 secs total energy = -892.37262920 Ry Harris-Foulkes estimate = -912.46649396 Ry estimated scf accuracy < 22149.12934324 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 19.9 negative rho (up, down): 1.070E-04 0.000E+00 total cpu time spent up to now is 1380.3 secs total energy = -901.78699412 Ry Harris-Foulkes estimate = -907.37926455 Ry estimated scf accuracy < 2631.46536454 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 15.4 negative rho (up, down): 1.096E-04 0.000E+00 total cpu time spent up to now is 1446.0 secs total energy = -905.02261795 Ry Harris-Foulkes estimate = -906.76002483 Ry estimated scf accuracy < 432.80837174 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 10.4 negative rho (up, down): 1.665E-03 0.000E+00 total cpu time spent up to now is 1510.0 secs total energy = -897.62447007 Ry Harris-Foulkes estimate = -908.12085607 Ry estimated scf accuracy < 5485.32326173 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 9.2 negative rho (up, down): 1.623E-02 0.000E+00 total cpu time spent up to now is 1577.9 secs total energy = -828.01371706 Ry Harris-Foulkes estimate = -1033.63425190 Ry estimated scf accuracy < 119459.48105730 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 17.7 negative rho (up, down): 4.436E-03 0.000E+00 total cpu time spent up to now is 1657.8 secs total energy = -904.95030500 Ry Harris-Foulkes estimate = -906.61995585 Ry estimated scf accuracy < 181.28926744 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 8.3 negative rho (up, down): 3.125E-01 0.000E+00 total cpu time spent up to now is 1724.9 secs total energy = -835.72475507 Ry Harris-Foulkes estimate = -1033.39195651 Ry estimated scf accuracy < 108058.40066124 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 15.2 negative rho (up, down): 8.570E+00 0.000E+00 total cpu time spent up to now is 1806.3 secs total energy = -906.59320933 Ry Harris-Foulkes estimate = -1334.93902417 Ry estimated scf accuracy < 155567.22549763 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 15.7 negative rho (up, down): 1.153E+00 0.000E+00 total cpu time spent up to now is 1901.3 secs total energy = -831.25746454 Ry Harris-Foulkes estimate = -4918.89266672 Ry estimated scf accuracy < 187142.69123285 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 14.5 negative rho (up, down): 2.902E-01 0.000E+00 total cpu time spent up to now is 1992.3 secs total energy = -819.12296597 Ry Harris-Foulkes estimate = -1762.49828571 Ry estimated scf accuracy < 178901.04357859 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 14.3 negative rho (up, down): 6.548E-01 0.000E+00 total cpu time spent up to now is 2059.8 secs total energy = -827.01106101 Ry Harris-Foulkes estimate = -1276.36162215 Ry estimated scf accuracy < 168655.09380297 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 15.5 negative rho (up, down): 4.029E+00 0.000E+00 total cpu time spent up to now is 2126.1 secs total energy = -572.70854755 Ry Harris-Foulkes estimate = -1464.46462318 Ry estimated scf accuracy < 175998.43028367 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 15.3 negative rho (up, down): 3.014E+00 0.000E+00 total cpu time spent up to now is 2203.4 secs total energy = -749.07702297 Ry Harris-Foulkes estimate = -3001.51589631 Ry estimated scf accuracy < 183445.76997196 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 14.7 negative rho (up, down): 1.560E+00 0.000E+00 total cpu time spent up to now is 2285.2 secs total energy = -806.33025355 Ry Harris-Foulkes estimate = -2538.89225288 Ry estimated scf accuracy < 183095.53589621 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 15.2 negative rho (up, down): 2.451E+02 0.000E+00 total cpu time spent up to now is 2358.7 secs total energy = 22103.89030735 Ry Harris-Foulkes estimate = -1981.65778615 Ry estimated scf accuracy < 181633.07670455 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 59.2 negative rho (up, down): 7.589E+01 0.000E+00 total cpu time spent up to now is 2707.2 secs total energy = -18014.70774823 Ry Harris-Foulkes estimate = -95807.56456522 Ry estimated scf accuracy < 287483.79380183 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 63.4 negative rho (up, down): 8.336E+01 0.000E+00 total cpu time spent up to now is 3078.3 secs total energy = -10225.02489027 Ry Harris-Foulkes estimate = -31335.36507098 Ry estimated scf accuracy < 217361.75226012 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 44.1 negative rho (up, down): 4.050E+01 0.000E+00 total cpu time spent up to now is 3393.9 secs total energy = -7078.11010612 Ry Harris-Foulkes estimate = -33739.12411940 Ry estimated scf accuracy < 221236.90757644 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 21.9 negative rho (up, down): 5.762E+01 0.000E+00 total cpu time spent up to now is 3540.3 secs total energy = -8921.29966991 Ry Harris-Foulkes estimate = -17766.25518599 Ry estimated scf accuracy < 202467.70470898 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 38.3 negative rho (up, down): 1.093E+02 0.000E+00 total cpu time spent up to now is 3749.8 secs total energy = -3906.16055666 Ry Harris-Foulkes estimate = -24034.77503956 Ry estimated scf accuracy < 210495.78893665 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 22.6 negative rho (up, down): 6.367E+01 0.000E+00 total cpu time spent up to now is 3918.4 secs total energy = -4165.44610118 Ry Harris-Foulkes estimate = -42714.68340780 Ry estimated scf accuracy < 232132.80905517 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 53.4 negative rho (up, down): 1.083E+02 0.000E+00 total cpu time spent up to now is 4234.3 secs total energy = -979.17165013 Ry Harris-Foulkes estimate = -26381.17298227 Ry estimated scf accuracy < 212780.01066181 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 42.0 negative rho (up, down): 1.275E+02 0.000E+00 total cpu time spent up to now is 4510.8 secs total energy = 2424.58771533 Ry Harris-Foulkes estimate = -42511.65666912 Ry estimated scf accuracy < 231952.83767481 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 55.7 negative rho (up, down): 2.116E+02 0.000E+00 total cpu time spent up to now is 4867.5 secs total energy = 11497.77034559 Ry Harris-Foulkes estimate = -49966.28450440 Ry estimated scf accuracy < 240041.61853702 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 40.0 negative rho (up, down): 2.933E+01 0.000E+00 total cpu time spent up to now is 5120.1 secs total energy = -4755.60389695 Ry Harris-Foulkes estimate = -81968.94639873 Ry estimated scf accuracy < 274159.66292250 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 39.8 negative rho (up, down): 4.595E+01 0.000E+00 total cpu time spent up to now is 5324.5 secs total energy = -116.11096966 Ry Harris-Foulkes estimate = -15721.20884341 Ry estimated scf accuracy < 199141.46641073 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 39.2 negative rho (up, down): 3.066E+01 0.000E+00 total cpu time spent up to now is 5540.9 secs total energy = -239.50024374 Ry Harris-Foulkes estimate = -21004.01692340 Ry estimated scf accuracy < 206056.21488371 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 22.6 negative rho (up, down): 4.521E+01 0.000E+00 total cpu time spent up to now is 5703.8 secs total energy = -22.07612522 Ry Harris-Foulkes estimate = -15385.73206316 Ry estimated scf accuracy < 199290.68335831 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 20.1 negative rho (up, down): 6.229E+01 0.000E+00 total cpu time spent up to now is 5851.7 secs total energy = 3608.71256135 Ry Harris-Foulkes estimate = -20937.72462342 Ry estimated scf accuracy < 205899.74501505 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 41.1 negative rho (up, down): 5.849E+01 0.000E+00 total cpu time spent up to now is 6146.1 secs total energy = 3088.95996429 Ry Harris-Foulkes estimate = -27261.29276347 Ry estimated scf accuracy < 213485.04073364 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 33.0 negative rho (up, down): 9.438E+01 0.000E+00 total cpu time spent up to now is 6385.7 secs total energy = 2708.68404374 Ry Harris-Foulkes estimate = -25049.37148602 Ry estimated scf accuracy < 211653.90930208 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 58.6 negative rho (up, down): 7.893E+01 0.000E+00 total cpu time spent up to now is 6734.8 secs total energy = 841.50080985 Ry Harris-Foulkes estimate = -37458.30272702 Ry estimated scf accuracy < 226287.18746223 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 39.9 negative rho (up, down): 4.883E+01 0.000E+00 total cpu time spent up to now is 6958.1 secs total energy = -144.03535805 Ry Harris-Foulkes estimate = -31747.21168869 Ry estimated scf accuracy < 219959.28379550 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 34.0 negative rho (up, down): 3.151E+00 0.000E+00 total cpu time spent up to now is 7165.9 secs total energy = -938.20533940 Ry Harris-Foulkes estimate = -20943.55034207 Ry estimated scf accuracy < 207446.77080537 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 15.0 negative rho (up, down): 6.828E+01 0.000E+00 total cpu time spent up to now is 7283.1 secs total energy = -1242.71764879 Ry Harris-Foulkes estimate = -3445.59388842 Ry estimated scf accuracy < 184881.16437865 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 21.6 negative rho (up, down): 6.311E+01 0.000E+00 total cpu time spent up to now is 7414.4 secs total energy = 728.52939925 Ry Harris-Foulkes estimate = -28049.51658585 Ry estimated scf accuracy < 215652.49281965 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 39.8 negative rho (up, down): 8.212E+01 0.000E+00 total cpu time spent up to now is 7678.6 secs total energy = 2261.55406076 Ry Harris-Foulkes estimate = -26448.48937506 Ry estimated scf accuracy < 213525.82977383 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 60.0 negative rho (up, down): 8.600E+01 0.000E+00 total cpu time spent up to now is 8019.0 secs total energy = 1388.29656626 Ry Harris-Foulkes estimate = -33427.03016084 Ry estimated scf accuracy < 221232.37242503 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 33.0 negative rho (up, down): 9.267E+01 0.000E+00 total cpu time spent up to now is 8201.4 secs total energy = 2854.45924613 Ry Harris-Foulkes estimate = -35133.69830015 Ry estimated scf accuracy < 223051.55919507 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 35.9 negative rho (up, down): 8.401E+01 0.000E+00 total cpu time spent up to now is 8443.6 secs total energy = 1723.38127312 Ry Harris-Foulkes estimate = -37564.53509644 Ry estimated scf accuracy < 225703.03904787 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 59.8 negative rho (up, down): 5.895E+01 0.000E+00 total cpu time spent up to now is 8813.9 secs total energy = 518.41755848 Ry Harris-Foulkes estimate = -34422.05390141 Ry estimated scf accuracy < 222311.91494070 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 42.3 negative rho (up, down): 6.656E+01 0.000E+00 total cpu time spent up to now is 9087.4 secs total energy = 876.50227832 Ry Harris-Foulkes estimate = -25232.28629709 Ry estimated scf accuracy < 211527.45204466 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 40.0 negative rho (up, down): 8.584E+01 0.000E+00 total cpu time spent up to now is 9313.6 secs total energy = 996.35903272 Ry Harris-Foulkes estimate = -27707.84855910 Ry estimated scf accuracy < 214992.75534205 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 52.7 negative rho (up, down): 5.119E+01 0.000E+00 total cpu time spent up to now is 9625.3 secs total energy = 539.17396706 Ry Harris-Foulkes estimate = -33281.87118080 Ry estimated scf accuracy < 221507.14507319 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 20.3 negative rho (up, down): 7.678E+01 0.000E+00 total cpu time spent up to now is 9766.0 secs total energy = 3224.00404898 Ry Harris-Foulkes estimate = -21421.59270590 Ry estimated scf accuracy < 207282.42660935 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 21.8 negative rho (up, down): 8.999E+01 0.000E+00 total cpu time spent up to now is 9927.0 secs total energy = 2077.00602402 Ry Harris-Foulkes estimate = -30194.55968082 Ry estimated scf accuracy < 217838.92186369 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 60.0 negative rho (up, down): 6.806E+01 0.000E+00 total cpu time spent up to now is 10299.7 secs total energy = 1008.23388144 Ry Harris-Foulkes estimate = -35004.91247602 Ry estimated scf accuracy < 223384.86995201 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 37.6 negative rho (up, down): 7.267E+01 0.000E+00 total cpu time spent up to now is 10556.0 secs total energy = 2173.10808615 Ry Harris-Foulkes estimate = -27284.41906857 Ry estimated scf accuracy < 214321.38061010 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 39.9 negative rho (up, down): 5.896E+01 0.000E+00 total cpu time spent up to now is 10788.3 secs total energy = 691.00991900 Ry Harris-Foulkes estimate = -28775.98368382 Ry estimated scf accuracy < 215991.88179180 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 39.9 negative rho (up, down): 6.893E+01 0.000E+00 total cpu time spent up to now is 11001.7 secs total energy = 891.43275235 Ry Harris-Foulkes estimate = -23719.05683735 Ry estimated scf accuracy < 210290.58013333 Ry iteration # 90 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 37.0 negative rho (up, down): 7.427E+01 0.000E+00 total cpu time spent up to now is 11238.4 secs total energy = 1033.97706281 Ry Harris-Foulkes estimate = -25838.70205313 Ry estimated scf accuracy < 212761.32934549 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 50.4 negative rho (up, down): 6.345E+01 0.000E+00 total cpu time spent up to now is 11533.8 secs total energy = 938.22468890 Ry Harris-Foulkes estimate = -28097.61327758 Ry estimated scf accuracy < 215263.34728524 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 39.0 negative rho (up, down): 7.321E+01 0.000E+00 total cpu time spent up to now is 11780.0 secs total energy = 1300.49219744 Ry Harris-Foulkes estimate = -25223.96084741 Ry estimated scf accuracy < 212111.71922010 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 54.4 negative rho (up, down): 9.607E+01 0.000E+00 total cpu time spent up to now is 12091.5 secs total energy = 2509.21123261 Ry Harris-Foulkes estimate = -27127.20341636 Ry estimated scf accuracy < 214371.50104745 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 20.0 negative rho (up, down): 7.525E+01 0.000E+00 total cpu time spent up to now is 12232.1 secs total energy = 1167.92838898 Ry Harris-Foulkes estimate = -35961.26714134 Ry estimated scf accuracy < 224551.03999718 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 38.6 negative rho (up, down): 6.729E+01 0.000E+00 total cpu time spent up to now is 12448.0 secs total energy = 592.79445329 Ry Harris-Foulkes estimate = -28458.45649707 Ry estimated scf accuracy < 215749.02035792 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 48.0 negative rho (up, down): 7.751E+01 0.000E+00 total cpu time spent up to now is 12757.5 secs total energy = 1212.01052632 Ry Harris-Foulkes estimate = -25463.27106324 Ry estimated scf accuracy < 212332.79597281 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 36.8 negative rho (up, down): 7.002E+01 0.000E+00 total cpu time spent up to now is 13010.8 secs total energy = 1317.18604461 Ry Harris-Foulkes estimate = -29066.69734108 Ry estimated scf accuracy < 216490.24000728 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 40.0 negative rho (up, down): 7.708E+01 0.000E+00 total cpu time spent up to now is 13232.1 secs total energy = 1856.64591577 Ry Harris-Foulkes estimate = -26465.00147768 Ry estimated scf accuracy < 213378.35104267 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 34.5 negative rho (up, down): 7.588E+01 0.000E+00 total cpu time spent up to now is 13472.4 secs total energy = 1169.78355581 Ry Harris-Foulkes estimate = -30021.36333451 Ry estimated scf accuracy < 217744.00018982 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.05E-06, avg # of iterations = 40.1 negative rho (up, down): 7.398E+01 0.000E+00 total cpu time spent up to now is 13726.5 secs total energy = 1385.81066325 Ry Harris-Foulkes estimate = -28277.97050694 Ry estimated scf accuracy < 215874.57722052 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl3SbS4.save init_run : 21.27s CPU 12.05s WALL ( 1 calls) electrons : 16324.61s CPU 13709.54s WALL ( 1 calls) Called by init_run: wfcinit : 18.44s CPU 10.43s WALL ( 1 calls) potinit : 0.42s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 15367.10s CPU 13210.56s WALL ( 101 calls) sum_band : 866.66s CPU 449.47s WALL ( 101 calls) v_of_rho : 2.95s CPU 1.52s WALL ( 101 calls) v_h : 0.11s CPU 0.06s WALL ( 101 calls) v_xc : 2.83s CPU 1.46s WALL ( 101 calls) newd : 81.01s CPU 43.28s WALL ( 101 calls) mix_rho : 4.10s CPU 2.16s WALL ( 101 calls) Called by c_bands: init_us_2 : 11.48s CPU 6.08s WALL ( 5278 calls) cegterg : 15178.12s CPU 13113.11s WALL ( 4118 calls) Called by sum_band: sum_band:bec : 171.46s CPU 87.01s WALL ( 2626 calls) addusdens : 21.52s CPU 13.23s WALL ( 101 calls) Called by *egterg: h_psi : 8488.89s CPU 6479.47s WALL ( 60434 calls) s_psi : 1093.50s CPU 1044.81s WALL ( 60434 calls) g_psi : 11.58s CPU 12.29s WALL ( 56290 calls) cdiaghg : 3667.78s CPU 3677.98s WALL ( 60382 calls) cegterg:over : 776.90s CPU 775.45s WALL ( 56290 calls) cegterg:upda : 545.66s CPU 544.39s WALL ( 56290 calls) cegterg:last : 373.76s CPU 374.63s WALL ( 11242 calls) cdiaghg:chol : 183.25s CPU 186.98s WALL ( 60382 calls) cdiaghg:inve : 148.22s CPU 151.62s WALL ( 60382 calls) cdiaghg:para : 304.08s CPU 310.64s WALL ( 120764 calls) Called by h_psi: h_psi:vloc : 6757.60s CPU 4876.46s WALL ( 60434 calls) h_psi:vnl : 1715.32s CPU 1588.12s WALL ( 60434 calls) add_vuspsi : 900.21s CPU 838.25s WALL ( 60434 calls) General routines calbec : 975.77s CPU 831.70s WALL ( 63060 calls) fft : 9.38s CPU 5.02s WALL ( 3133 calls) ffts : 0.96s CPU 0.54s WALL ( 808 calls) fftw : 7021.29s CPU 4932.70s WALL (21150924 calls) interpolate : 2.56s CPU 1.35s WALL ( 808 calls) davcio : 0.04s CPU 0.30s WALL ( 44 calls) Parallel routines fft_scatter : 3095.73s CPU 2799.09s WALL (21154865 calls) PWSCF : 4h32m CPU 3h48m WALL This run was terminated on: 20:28:28 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=