Program PWSCF v.5.4.0 starts on 21Mar2017 at 23: 2:45 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 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 51 27 7 2559 966 150 Max 52 28 8 2566 997 157 Sum 3703 1955 575 184429 70583 11133 bravais-lattice index = 14 lattice parameter (alat) = 10.7900 a.u. unit-cell volume = 1152.5075 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 10.789980 celldm(2)= 1.000000 celldm(3)= 1.084799 celldm(4)= 0.167948 celldm(5)= 0.167948 celldm(6)= -0.450459 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.450459 0.892797 0.000000 ) a(3) = ( 0.182190 0.295990 1.027612 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.504549 -0.322623 ) b(2) = ( 0.000000 1.120076 -0.322623 ) b(3) = ( 0.000000 0.000000 0.973130 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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 Cl 7.00 35.45300 Cl( 1.00) Tc 15.00 98.00000 Tc( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2432825), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4865650), wk = 0.0100000 k( 4) = ( 0.0000000 0.2240151 -0.0645246), wk = 0.0200000 k( 5) = ( 0.0000000 0.2240151 0.1787579), wk = 0.0200000 k( 6) = ( 0.0000000 0.2240151 -0.5510896), wk = 0.0200000 k( 7) = ( 0.0000000 0.2240151 -0.3078071), wk = 0.0200000 k( 8) = ( 0.0000000 0.4480302 -0.1290492), wk = 0.0200000 k( 9) = ( 0.0000000 0.4480302 0.1142333), wk = 0.0200000 k( 10) = ( 0.0000000 0.4480302 -0.6156142), wk = 0.0200000 k( 11) = ( 0.0000000 0.4480302 -0.3723317), wk = 0.0200000 k( 12) = ( 0.2000000 0.1009097 -0.0645246), wk = 0.0200000 k( 13) = ( 0.2000000 0.1009097 0.1787579), wk = 0.0200000 k( 14) = ( 0.2000000 0.1009097 -0.5510896), wk = 0.0200000 k( 15) = ( 0.2000000 0.1009097 -0.3078071), wk = 0.0200000 k( 16) = ( 0.2000000 0.3249248 -0.1290492), wk = 0.0200000 k( 17) = ( 0.2000000 0.3249248 0.1142333), wk = 0.0200000 k( 18) = ( 0.2000000 0.3249248 -0.6156142), wk = 0.0200000 k( 19) = ( 0.2000000 0.3249248 -0.3723317), wk = 0.0200000 k( 20) = ( 0.2000000 0.5489399 -0.1935738), wk = 0.0200000 k( 21) = ( 0.2000000 0.5489399 0.0497087), wk = 0.0200000 k( 22) = ( 0.2000000 0.5489399 -0.6801388), wk = 0.0200000 k( 23) = ( 0.2000000 0.5489399 -0.4368563), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3471205 0.0645246), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3471205 0.3078071), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3471205 -0.4220404), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3471205 -0.1787579), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1231054 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1231054 0.2432825), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1231054 -0.4865650), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1231054 -0.2432825), wk = 0.0200000 k( 32) = ( 0.4000000 0.2018194 -0.1290492), wk = 0.0200000 k( 33) = ( 0.4000000 0.2018194 0.1142333), wk = 0.0200000 k( 34) = ( 0.4000000 0.2018194 -0.6156142), wk = 0.0200000 k( 35) = ( 0.4000000 0.2018194 -0.3723317), wk = 0.0200000 k( 36) = ( 0.4000000 0.4258345 -0.1935738), wk = 0.0200000 k( 37) = ( 0.4000000 0.4258345 0.0497087), wk = 0.0200000 k( 38) = ( 0.4000000 0.4258345 -0.6801388), wk = 0.0200000 k( 39) = ( 0.4000000 0.4258345 -0.4368563), wk = 0.0200000 k( 40) = ( 0.4000000 0.6498496 -0.2580984), wk = 0.0200000 k( 41) = ( 0.4000000 0.6498496 -0.0148158), wk = 0.0200000 k( 42) = ( 0.4000000 0.6498496 -0.7446634), wk = 0.0200000 k( 43) = ( 0.4000000 0.6498496 -0.5013809), wk = 0.0200000 k( 44) = ( 0.4000000 -0.2462108 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.2462108 0.2432825), wk = 0.0200000 k( 46) = ( 0.4000000 -0.2462108 -0.4865650), wk = 0.0200000 k( 47) = ( 0.4000000 -0.2462108 -0.2432825), wk = 0.0200000 k( 48) = ( 0.4000000 -0.0221957 -0.0645246), wk = 0.0200000 k( 49) = ( 0.4000000 -0.0221957 0.1787579), wk = 0.0200000 k( 50) = ( 0.4000000 -0.0221957 -0.5510896), wk = 0.0200000 k( 51) = ( 0.4000000 -0.0221957 -0.3078071), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 184429 G-vectors FFT dimensions: ( 75, 75, 80) Smooth grid: 70583 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 270, 86) NL pseudopotentials 0.56 Mb ( 135, 272) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2560) G-vector shells 0.02 Mb ( 2443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 270, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 71.99868, renormalised to 72.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 3.9 negative rho (up, down): 8.518E-03 0.000E+00 total cpu time spent up to now is 61.4 secs total energy = -536.11140605 Ry Harris-Foulkes estimate = -536.18056522 Ry estimated scf accuracy < 0.23455069 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.0 negative rho (up, down): 5.249E+01 0.000E+00 total cpu time spent up to now is 102.2 secs total energy = -552.20364497 Ry Harris-Foulkes estimate = -756.87477155 Ry estimated scf accuracy < 1167936.28481360 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.3 negative rho (up, down): 5.287E+01 0.000E+00 total cpu time spent up to now is 145.4 secs total energy = -578.40712787 Ry Harris-Foulkes estimate = -570.44531249 Ry estimated scf accuracy < 525159.92053250 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.2 negative rho (up, down): 5.871E+01 0.000E+00 total cpu time spent up to now is 183.8 secs total energy = -541.44164119 Ry Harris-Foulkes estimate = -579.37855369 Ry estimated scf accuracy < 663223.56531068 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.9 negative rho (up, down): 4.529E+01 0.000E+00 total cpu time spent up to now is 227.8 secs total energy = -579.81563056 Ry Harris-Foulkes estimate = -554.71090692 Ry estimated scf accuracy < 290461.89050887 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 6.340E+01 0.000E+00 total cpu time spent up to now is 268.4 secs total energy = -601.95744425 Ry Harris-Foulkes estimate = -626.80948285 Ry estimated scf accuracy < 1042819.50235201 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.2 negative rho (up, down): 6.990E+01 0.000E+00 total cpu time spent up to now is 309.7 secs total energy = -445.07580392 Ry Harris-Foulkes estimate = -744.57625744 Ry estimated scf accuracy < 1153279.09041120 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.9 negative rho (up, down): 6.327E+01 0.000E+00 total cpu time spent up to now is 349.0 secs total energy = -811.46769480 Ry Harris-Foulkes estimate = -708.24530700 Ry estimated scf accuracy < 1128470.37581595 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.3 negative rho (up, down): 7.921E+01 0.000E+00 total cpu time spent up to now is 389.1 secs total energy = -647.24359092 Ry Harris-Foulkes estimate = -840.00794870 Ry estimated scf accuracy < 1195527.87017149 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.2 negative rho (up, down): 7.733E+01 0.000E+00 total cpu time spent up to now is 428.5 secs total energy = -724.15212636 Ry Harris-Foulkes estimate = -744.76360309 Ry estimated scf accuracy < 1152621.26574138 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.2 negative rho (up, down): 7.200E+01 0.000E+00 total cpu time spent up to now is 478.3 secs total energy = -951.10508777 Ry Harris-Foulkes estimate = -958.61816945 Ry estimated scf accuracy < 1212073.83455080 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 10.2 negative rho (up, down): 7.664E+01 0.000E+00 total cpu time spent up to now is 541.9 secs total energy = -856.10814722 Ry Harris-Foulkes estimate = -1092.28943081 Ry estimated scf accuracy < 1190381.08268586 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.6 negative rho (up, down): 7.976E+01 0.000E+00 total cpu time spent up to now is 590.4 secs total energy = -695.57392808 Ry Harris-Foulkes estimate = -881.44312901 Ry estimated scf accuracy < 1173340.14016335 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.7 negative rho (up, down): 7.444E+01 0.000E+00 total cpu time spent up to now is 636.4 secs total energy = -897.41750041 Ry Harris-Foulkes estimate = -725.44926619 Ry estimated scf accuracy < 1003105.33076528 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 8.034E+01 0.000E+00 total cpu time spent up to now is 683.0 secs total energy = -729.51915994 Ry Harris-Foulkes estimate = -948.63883671 Ry estimated scf accuracy < 1223796.65264472 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 10.2 negative rho (up, down): 8.583E+01 0.000E+00 total cpu time spent up to now is 737.2 secs total energy = -302.07362184 Ry Harris-Foulkes estimate = -757.76870259 Ry estimated scf accuracy < 1034007.24134601 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.4 negative rho (up, down): 5.464E+01 0.000E+00 total cpu time spent up to now is 789.0 secs total energy = -376.88174084 Ry Harris-Foulkes estimate = -879.23997170 Ry estimated scf accuracy < 560982.26148057 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 10.3 negative rho (up, down): 3.915E+01 0.000E+00 total cpu time spent up to now is 850.0 secs total energy = -255.51780159 Ry Harris-Foulkes estimate = -584.47979564 Ry estimated scf accuracy < 235985.02123817 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 9.1 negative rho (up, down): 4.935E+01 0.000E+00 total cpu time spent up to now is 917.9 secs total energy = -525.30909771 Ry Harris-Foulkes estimate = -1101.28919861 Ry estimated scf accuracy < 887361.57264711 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 6.358E+01 0.000E+00 total cpu time spent up to now is 970.6 secs total energy = -518.31925471 Ry Harris-Foulkes estimate = -696.79141941 Ry estimated scf accuracy < 460039.69994290 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.6 negative rho (up, down): 6.160E+01 0.000E+00 total cpu time spent up to now is 1024.8 secs total energy = -790.96786832 Ry Harris-Foulkes estimate = -889.46762061 Ry estimated scf accuracy < 1202525.17053345 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.8 negative rho (up, down): 7.577E+01 0.000E+00 total cpu time spent up to now is 1071.3 secs total energy = -845.58462427 Ry Harris-Foulkes estimate = -802.02374058 Ry estimated scf accuracy < 1187024.64252764 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.8 negative rho (up, down): 8.025E+01 0.000E+00 total cpu time spent up to now is 1114.4 secs total energy = -845.86310230 Ry Harris-Foulkes estimate = -862.03405745 Ry estimated scf accuracy < 1204291.25595934 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.1 negative rho (up, down): 8.194E+01 0.000E+00 total cpu time spent up to now is 1158.6 secs total energy = -837.85343231 Ry Harris-Foulkes estimate = -866.33760260 Ry estimated scf accuracy < 1207018.27791732 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.6 negative rho (up, down): 8.279E+01 0.000E+00 total cpu time spent up to now is 1201.9 secs total energy = -746.72069348 Ry Harris-Foulkes estimate = -857.12915305 Ry estimated scf accuracy < 1204611.24891370 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.9 negative rho (up, down): 8.258E+01 0.000E+00 total cpu time spent up to now is 1244.1 secs total energy = -764.52294725 Ry Harris-Foulkes estimate = -759.38993684 Ry estimated scf accuracy < 1128280.01751699 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 9.959E+01 0.000E+00 total cpu time spent up to now is 1296.6 secs total energy = 192.75209281 Ry Harris-Foulkes estimate = -863.16738283 Ry estimated scf accuracy < 1183199.54735825 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 15.0 negative rho (up, down): 4.730E+01 0.000E+00 total cpu time spent up to now is 1390.4 secs total energy = -573.23900424 Ry Harris-Foulkes estimate = -1880.35400580 Ry estimated scf accuracy < 590325.01154487 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 12.9 negative rho (up, down): 5.816E+01 0.000E+00 total cpu time spent up to now is 1471.0 secs total energy = -363.68261271 Ry Harris-Foulkes estimate = -859.80825409 Ry estimated scf accuracy < 798827.69580470 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 8.4 negative rho (up, down): 5.896E+01 0.000E+00 total cpu time spent up to now is 1535.4 secs total energy = -767.22716634 Ry Harris-Foulkes estimate = -836.40156175 Ry estimated scf accuracy < 780568.77169046 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.2 negative rho (up, down): 8.044E+01 0.000E+00 total cpu time spent up to now is 1585.8 secs total energy = -455.70459690 Ry Harris-Foulkes estimate = -965.17298624 Ry estimated scf accuracy < 1222087.59548200 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 14.0 negative rho (up, down): 6.361E+01 0.000E+00 total cpu time spent up to now is 1667.6 secs total energy = -710.82051487 Ry Harris-Foulkes estimate = -1100.55997349 Ry estimated scf accuracy < 1129293.98084718 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 10.4 negative rho (up, down): 7.639E+01 0.000E+00 total cpu time spent up to now is 1738.8 secs total energy = -482.54669070 Ry Harris-Foulkes estimate = -786.49224534 Ry estimated scf accuracy < 1141969.87818276 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 7.5 negative rho (up, down): 5.467E+01 0.000E+00 total cpu time spent up to now is 1791.2 secs total energy = -772.61439886 Ry Harris-Foulkes estimate = -611.88846203 Ry estimated scf accuracy < 757785.77003219 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.1 negative rho (up, down): 7.286E+01 0.000E+00 total cpu time spent up to now is 1842.8 secs total energy = -966.87114630 Ry Harris-Foulkes estimate = -844.39037791 Ry estimated scf accuracy < 1197366.40050424 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.5 negative rho (up, down): 8.302E+01 0.000E+00 total cpu time spent up to now is 1884.2 secs total energy = -453.20587469 Ry Harris-Foulkes estimate = -972.49375458 Ry estimated scf accuracy < 1238269.56162096 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.5 negative rho (up, down): 5.267E+01 0.000E+00 total cpu time spent up to now is 1941.3 secs total energy = -513.54355003 Ry Harris-Foulkes estimate = -624.51411228 Ry estimated scf accuracy < 119450.25835845 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.6 negative rho (up, down): 6.223E+01 0.000E+00 total cpu time spent up to now is 1990.0 secs total energy = -498.89825243 Ry Harris-Foulkes estimate = -707.40594595 Ry estimated scf accuracy < 1074574.52917882 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 5.755E+01 0.000E+00 total cpu time spent up to now is 2039.8 secs total energy = -765.95171071 Ry Harris-Foulkes estimate = -608.03526322 Ry estimated scf accuracy < 776622.83723900 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.7 negative rho (up, down): 8.268E+01 0.000E+00 total cpu time spent up to now is 2089.7 secs total energy = -329.69689541 Ry Harris-Foulkes estimate = -814.06191487 Ry estimated scf accuracy < 1188227.18361496 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 10.3 negative rho (up, down): 5.244E+01 0.000E+00 total cpu time spent up to now is 2155.2 secs total energy = -678.44141205 Ry Harris-Foulkes estimate = -882.37398765 Ry estimated scf accuracy < 656016.06210865 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 7.4 negative rho (up, down): 6.761E+01 0.000E+00 total cpu time spent up to now is 2210.9 secs total energy = -834.69453262 Ry Harris-Foulkes estimate = -815.12882661 Ry estimated scf accuracy < 1168141.75097028 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 8.1 negative rho (up, down): 7.733E+01 0.000E+00 total cpu time spent up to now is 2274.7 secs total energy = -638.57186169 Ry Harris-Foulkes estimate = -943.13561985 Ry estimated scf accuracy < 1229566.39166301 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.0 negative rho (up, down): 7.060E+01 0.000E+00 total cpu time spent up to now is 2324.3 secs total energy = -555.43352366 Ry Harris-Foulkes estimate = -829.30859325 Ry estimated scf accuracy < 1156671.82747946 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.2 negative rho (up, down): 7.436E+01 0.000E+00 total cpu time spent up to now is 2375.2 secs total energy = -668.55705940 Ry Harris-Foulkes estimate = -762.39956856 Ry estimated scf accuracy < 999568.01265606 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.0 negative rho (up, down): 7.499E+01 0.000E+00 total cpu time spent up to now is 2423.4 secs total energy = -699.93590228 Ry Harris-Foulkes estimate = -743.25215658 Ry estimated scf accuracy < 1120996.82797712 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 9.396E+01 0.000E+00 total cpu time spent up to now is 2470.2 secs total energy = -178.92820143 Ry Harris-Foulkes estimate = -750.82032909 Ry estimated scf accuracy < 1147470.91327247 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 7.0 negative rho (up, down): 4.632E+01 0.000E+00 total cpu time spent up to now is 2532.7 secs total energy = -440.78901755 Ry Harris-Foulkes estimate = -1032.56564661 Ry estimated scf accuracy < 531779.65007484 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 10.0 negative rho (up, down): 3.912E+01 0.000E+00 total cpu time spent up to now is 2598.8 secs total energy = -466.00406048 Ry Harris-Foulkes estimate = -592.47660849 Ry estimated scf accuracy < 538503.88639400 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 7.9 negative rho (up, down): 4.915E+01 0.000E+00 total cpu time spent up to now is 2655.0 secs total energy = -636.24416301 Ry Harris-Foulkes estimate = -659.09441434 Ry estimated scf accuracy < 975385.83160710 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.8 negative rho (up, down): 6.596E+01 0.000E+00 total cpu time spent up to now is 2711.5 secs total energy = -726.93712691 Ry Harris-Foulkes estimate = -694.77442309 Ry estimated scf accuracy < 1019944.75787203 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.8 negative rho (up, down): 7.758E+01 0.000E+00 total cpu time spent up to now is 2757.8 secs total energy = -828.12361348 Ry Harris-Foulkes estimate = -741.77920800 Ry estimated scf accuracy < 1112408.43580839 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.0 negative rho (up, down): 8.360E+01 0.000E+00 total cpu time spent up to now is 2805.6 secs total energy = -508.15545992 Ry Harris-Foulkes estimate = -920.11991909 Ry estimated scf accuracy < 1207526.67175688 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 8.6 negative rho (up, down): 5.415E+01 0.000E+00 total cpu time spent up to now is 2861.0 secs total energy = -593.15261342 Ry Harris-Foulkes estimate = -652.60164141 Ry estimated scf accuracy < 428736.80755453 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.5 negative rho (up, down): 7.207E+01 0.000E+00 total cpu time spent up to now is 2919.2 secs total energy = -645.31972749 Ry Harris-Foulkes estimate = -757.91264567 Ry estimated scf accuracy < 1148852.31817454 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.1 negative rho (up, down): 7.149E+01 0.000E+00 total cpu time spent up to now is 2964.3 secs total energy = -459.42863416 Ry Harris-Foulkes estimate = -747.74496110 Ry estimated scf accuracy < 1154535.33953109 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 7.4 negative rho (up, down): 4.275E+01 0.000E+00 total cpu time spent up to now is 3017.5 secs total energy = -596.43977265 Ry Harris-Foulkes estimate = -574.78784600 Ry estimated scf accuracy < 343268.72770122 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.1 negative rho (up, down): 6.109E+01 0.000E+00 total cpu time spent up to now is 3065.9 secs total energy = -622.83978843 Ry Harris-Foulkes estimate = -659.79057966 Ry estimated scf accuracy < 1043559.76585587 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 8.1 negative rho (up, down): 7.133E+01 0.000E+00 total cpu time spent up to now is 3121.3 secs total energy = -769.94871149 Ry Harris-Foulkes estimate = -749.27159146 Ry estimated scf accuracy < 878586.21057919 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.4 negative rho (up, down): 7.938E+01 0.000E+00 total cpu time spent up to now is 3169.9 secs total energy = -726.83103995 Ry Harris-Foulkes estimate = -881.52544383 Ry estimated scf accuracy < 1214062.38733665 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 7.369E+01 0.000E+00 total cpu time spent up to now is 3220.3 secs total energy = -682.14050045 Ry Harris-Foulkes estimate = -773.31652291 Ry estimated scf accuracy < 947949.33330733 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 9.5 negative rho (up, down): 7.436E+01 0.000E+00 total cpu time spent up to now is 3281.7 secs total energy = -652.76952416 Ry Harris-Foulkes estimate = -826.00655762 Ry estimated scf accuracy < 1120295.70041245 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.5 negative rho (up, down): 7.915E+01 0.000E+00 total cpu time spent up to now is 3330.6 secs total energy = -718.30021138 Ry Harris-Foulkes estimate = -764.57647343 Ry estimated scf accuracy < 1147453.55552382 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.3 negative rho (up, down): 7.743E+01 0.000E+00 total cpu time spent up to now is 3378.2 secs total energy = -393.73606221 Ry Harris-Foulkes estimate = -744.61042082 Ry estimated scf accuracy < 799570.70602709 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 14.0 negative rho (up, down): 6.216E+01 0.000E+00 total cpu time spent up to now is 3460.0 secs total energy = -645.13215250 Ry Harris-Foulkes estimate = -931.55314137 Ry estimated scf accuracy < 966716.36338165 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 9.7 negative rho (up, down): 7.713E+01 0.000E+00 total cpu time spent up to now is 3533.6 secs total energy = -635.44227712 Ry Harris-Foulkes estimate = -746.27733717 Ry estimated scf accuracy < 1110064.92884594 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.4 negative rho (up, down): 7.351E+01 0.000E+00 total cpu time spent up to now is 3581.8 secs total energy = -404.45439008 Ry Harris-Foulkes estimate = -710.32793065 Ry estimated scf accuracy < 729897.72035141 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 8.0 negative rho (up, down): 5.288E+01 0.000E+00 total cpu time spent up to now is 3639.1 secs total energy = -594.00495439 Ry Harris-Foulkes estimate = -690.42188550 Ry estimated scf accuracy < 737893.52504929 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 5.465E+01 0.000E+00 total cpu time spent up to now is 3689.7 secs total energy = -429.45009656 Ry Harris-Foulkes estimate = -662.47078748 Ry estimated scf accuracy < 764257.84108137 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.7 negative rho (up, down): 3.783E+01 0.000E+00 total cpu time spent up to now is 3741.6 secs total energy = -771.44657803 Ry Harris-Foulkes estimate = -603.13991653 Ry estimated scf accuracy < 452684.89032936 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.6 negative rho (up, down): 6.750E+01 0.000E+00 total cpu time spent up to now is 3789.4 secs total energy = -759.68474955 Ry Harris-Foulkes estimate = -1021.86415648 Ry estimated scf accuracy < 1254520.52772264 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.3 negative rho (up, down): 7.681E+01 0.000E+00 total cpu time spent up to now is 3834.2 secs total energy = -690.61403333 Ry Harris-Foulkes estimate = -767.76951096 Ry estimated scf accuracy < 1151835.28913250 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 3.5 negative rho (up, down): 8.373E+01 0.000E+00 total cpu time spent up to now is 3872.5 secs total energy = -477.94952620 Ry Harris-Foulkes estimate = -700.95041685 Ry estimated scf accuracy < 1102337.32256801 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.1 negative rho (up, down): 7.046E+01 0.000E+00 total cpu time spent up to now is 3919.4 secs total energy = -567.39788154 Ry Harris-Foulkes estimate = -910.61592185 Ry estimated scf accuracy < 696454.22717529 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 10.3 negative rho (up, down): 7.285E+01 0.000E+00 total cpu time spent up to now is 3986.2 secs total energy = -470.80781870 Ry Harris-Foulkes estimate = -666.05949691 Ry estimated scf accuracy < 964798.94869672 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.5 negative rho (up, down): 6.067E+01 0.000E+00 total cpu time spent up to now is 4037.9 secs total energy = -350.54329400 Ry Harris-Foulkes estimate = -695.05367851 Ry estimated scf accuracy < 918932.99986561 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 7.9 negative rho (up, down): 4.400E+01 0.000E+00 total cpu time spent up to now is 4106.6 secs total energy = -683.20095195 Ry Harris-Foulkes estimate = -711.19784039 Ry estimated scf accuracy < 1063523.79646676 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 7.0 negative rho (up, down): 6.994E+01 0.000E+00 total cpu time spent up to now is 4156.6 secs total energy = -866.93438926 Ry Harris-Foulkes estimate = -780.85796693 Ry estimated scf accuracy < 1172100.64020007 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.7 negative rho (up, down): 7.890E+01 0.000E+00 total cpu time spent up to now is 4198.9 secs total energy = -759.55176096 Ry Harris-Foulkes estimate = -897.73713945 Ry estimated scf accuracy < 1215953.52910349 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.1 negative rho (up, down): 8.119E+01 0.000E+00 total cpu time spent up to now is 4243.4 secs total energy = -705.18869907 Ry Harris-Foulkes estimate = -855.25379246 Ry estimated scf accuracy < 1201414.22588018 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.3 negative rho (up, down): 7.925E+01 0.000E+00 total cpu time spent up to now is 4286.4 secs total energy = -731.95833051 Ry Harris-Foulkes estimate = -776.99071938 Ry estimated scf accuracy < 1161888.32687322 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.2 negative rho (up, down): 8.290E+01 0.000E+00 total cpu time spent up to now is 4330.1 secs total energy = -491.46137452 Ry Harris-Foulkes estimate = -775.44303207 Ry estimated scf accuracy < 1168401.74601787 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 5.610E+01 0.000E+00 total cpu time spent up to now is 4381.4 secs total energy = -575.01135714 Ry Harris-Foulkes estimate = -643.36199904 Ry estimated scf accuracy < 389845.36387741 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 6.944E+01 0.000E+00 total cpu time spent up to now is 4431.5 secs total energy = -553.19282439 Ry Harris-Foulkes estimate = -658.94528248 Ry estimated scf accuracy < 1029794.81878604 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 6.762E+01 0.000E+00 total cpu time spent up to now is 4485.2 secs total energy = -454.83566386 Ry Harris-Foulkes estimate = -698.37703761 Ry estimated scf accuracy < 237290.11744650 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 5.765E+01 0.000E+00 total cpu time spent up to now is 4537.2 secs total energy = -571.85080529 Ry Harris-Foulkes estimate = -637.72759863 Ry estimated scf accuracy < 942769.32344901 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.4 negative rho (up, down): 6.757E+01 0.000E+00 total cpu time spent up to now is 4584.1 secs total energy = -514.09549333 Ry Harris-Foulkes estimate = -715.71638214 Ry estimated scf accuracy < 1101936.70733359 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.0 negative rho (up, down): 6.531E+01 0.000E+00 total cpu time spent up to now is 4633.7 secs total energy = -653.42523308 Ry Harris-Foulkes estimate = -719.67940959 Ry estimated scf accuracy < 1027017.74380515 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.9 negative rho (up, down): 7.034E+01 0.000E+00 total cpu time spent up to now is 4681.0 secs total energy = -700.14109659 Ry Harris-Foulkes estimate = -721.37564247 Ry estimated scf accuracy < 1091596.91438650 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 10.6 negative rho (up, down): 7.032E+01 0.000E+00 total cpu time spent up to now is 4740.0 secs total energy = -706.72759364 Ry Harris-Foulkes estimate = -871.44361391 Ry estimated scf accuracy < 1151970.81529884 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.2 negative rho (up, down): 7.808E+01 0.000E+00 total cpu time spent up to now is 4789.1 secs total energy = -590.11278919 Ry Harris-Foulkes estimate = -765.08281209 Ry estimated scf accuracy < 1142503.95566444 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.9 negative rho (up, down): 6.575E+01 0.000E+00 total cpu time spent up to now is 4838.1 secs total energy = -536.00960816 Ry Harris-Foulkes estimate = -618.81557925 Ry estimated scf accuracy < 630907.91395115 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.0 negative rho (up, down): 5.601E+01 0.000E+00 total cpu time spent up to now is 4882.8 secs total energy = -584.11789983 Ry Harris-Foulkes estimate = -645.27330732 Ry estimated scf accuracy < 752408.77235734 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 10.4 negative rho (up, down): 5.939E+01 0.000E+00 total cpu time spent up to now is 4948.5 secs total energy = -458.72046985 Ry Harris-Foulkes estimate = -678.94057184 Ry estimated scf accuracy < 765894.11958398 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 8.2 negative rho (up, down): 4.310E+01 0.000E+00 total cpu time spent up to now is 5016.6 secs total energy = -520.49235729 Ry Harris-Foulkes estimate = -590.51755988 Ry estimated scf accuracy < 422267.78015428 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.7 negative rho (up, down): 6.501E+01 0.000E+00 total cpu time spent up to now is 5070.4 secs total energy = -369.73446420 Ry Harris-Foulkes estimate = -752.28452907 Ry estimated scf accuracy < 1109476.40482063 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 9.2 negative rho (up, down): 5.462E+01 0.000E+00 total cpu time spent up to now is 5129.2 secs total energy = -504.09445245 Ry Harris-Foulkes estimate = -844.28175903 Ry estimated scf accuracy < 525486.90960368 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 10.8 negative rho (up, down): 6.516E+01 0.000E+00 total cpu time spent up to now is 5195.1 secs total energy = -572.12720738 Ry Harris-Foulkes estimate = -764.07249562 Ry estimated scf accuracy < 845619.16937746 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 8.1 negative rho (up, down): 6.184E+01 0.000E+00 total cpu time spent up to now is 5251.0 secs total energy = -883.28690484 Ry Harris-Foulkes estimate = -639.21166135 Ry estimated scf accuracy < 723609.82510821 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.1 negative rho (up, down): 7.952E+01 0.000E+00 total cpu time spent up to now is 5300.6 secs total energy = -653.50706023 Ry Harris-Foulkes estimate = -973.32560238 Ry estimated scf accuracy < 1237278.55246819 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TcCl3.save init_run : 19.35s CPU 10.09s WALL ( 1 calls) electrons : 7190.21s CPU 5288.41s WALL ( 1 calls) Called by init_run: wfcinit : 17.48s CPU 9.01s WALL ( 1 calls) potinit : 0.35s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 6366.30s CPU 4853.03s WALL ( 101 calls) sum_band : 763.93s CPU 404.30s WALL ( 101 calls) v_of_rho : 3.85s CPU 2.00s WALL ( 101 calls) v_h : 0.28s CPU 0.15s WALL ( 101 calls) v_xc : 3.58s CPU 1.85s WALL ( 101 calls) newd : 49.42s CPU 25.48s WALL ( 101 calls) mix_rho : 3.99s CPU 2.08s WALL ( 101 calls) Called by c_bands: init_us_2 : 8.35s CPU 4.57s WALL ( 10353 calls) cegterg : 6255.45s CPU 4795.53s WALL ( 5151 calls) Called by sum_band: sum_band:bec : 154.94s CPU 78.73s WALL ( 5151 calls) addusdens : 14.19s CPU 9.27s WALL ( 101 calls) Called by *egterg: h_psi : 3859.63s CPU 2721.33s WALL ( 40198 calls) s_psi : 277.31s CPU 206.09s WALL ( 40198 calls) g_psi : 4.18s CPU 3.13s WALL ( 34996 calls) cdiaghg : 1555.17s CPU 1399.44s WALL ( 40096 calls) cegterg:over : 233.40s CPU 206.56s WALL ( 34996 calls) cegterg:upda : 144.62s CPU 114.35s WALL ( 34996 calls) cegterg:last : 72.50s CPU 71.96s WALL ( 10276 calls) cdiaghg:chol : 52.07s CPU 48.03s WALL ( 40096 calls) cdiaghg:inve : 36.96s CPU 35.05s WALL ( 40096 calls) cdiaghg:para : 96.91s CPU 89.73s WALL ( 80192 calls) Called by h_psi: h_psi:vloc : 3383.66s CPU 2375.11s WALL ( 40198 calls) h_psi:vnl : 471.22s CPU 342.80s WALL ( 40198 calls) add_vuspsi : 270.72s CPU 191.72s WALL ( 40198 calls) General routines calbec : 262.68s CPU 183.00s WALL ( 45349 calls) fft : 12.21s CPU 6.41s WALL ( 3133 calls) ffts : 1.30s CPU 0.67s WALL ( 808 calls) fftw : 3746.39s CPU 2543.15s WALL (10311556 calls) interpolate : 3.44s CPU 1.82s WALL ( 808 calls) davcio : 0.09s CPU 0.20s WALL ( 69 calls) Parallel routines fft_scatter : 2475.59s CPU 1788.34s WALL (10315497 calls) PWSCF : 2h 0m CPU 1h28m WALL This run was terminated on: 0:31: 6 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=