Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:37:16 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 102 53 14 7497 2850 416 Max 103 54 15 7504 2878 425 Sum 7349 3879 1075 539997 206451 30405 bravais-lattice index = 14 lattice parameter (alat) = 15.3360 a.u. unit-cell volume = 3372.7903 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 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)= 15.336041 celldm(2)= 1.000000 celldm(3)= 1.067589 celldm(4)= 0.035526 celldm(5)= 0.035526 celldm(6)= -0.478642 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.478642 0.878010 0.000000 ) a(3) = ( 0.037928 0.063873 1.065001 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.545144 -0.068308 ) b(2) = ( 0.000000 1.138939 -0.068308 ) b(3) = ( 0.000000 0.000000 0.938966 ) PseudoPot. # 1 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 PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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 atomic species valence mass pseudopotential Tc 15.00 98.00000 Tc( 1.00) K 9.00 39.09830 K( 1.00) Cl 7.00 35.45300 Cl( 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 0.3129887), wk = 0.0416667 k( 3) = ( 0.0000000 0.2847348 -0.0170769), wk = 0.0416667 k( 4) = ( 0.0000000 0.2847348 0.2959117), wk = 0.0416667 k( 5) = ( 0.0000000 0.2847348 -0.3300656), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5694696 0.0341539), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5694696 0.3471426), wk = 0.0416667 k( 8) = ( 0.2500000 0.1362861 -0.0170769), wk = 0.0416667 k( 9) = ( 0.2500000 0.1362861 0.2959117), wk = 0.0416667 k( 10) = ( 0.2500000 0.1362861 -0.3300656), wk = 0.0416667 k( 11) = ( 0.2500000 0.4210209 -0.0341539), wk = 0.0416667 k( 12) = ( 0.2500000 0.4210209 0.2788348), wk = 0.0416667 k( 13) = ( 0.2500000 0.4210209 -0.3471426), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4331835 0.0170769), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4331835 0.3300656), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4331835 -0.2959117), wk = 0.0416667 k( 17) = ( 0.2500000 -0.1484487 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.1484487 0.3129887), wk = 0.0416667 k( 19) = ( 0.2500000 -0.1484487 -0.3129887), wk = 0.0416667 k( 20) = ( -0.5000000 -0.2725722 0.0341539), wk = 0.0208333 k( 21) = ( -0.5000000 -0.2725722 0.3471426), wk = 0.0416667 k( 22) = ( -0.5000000 0.0121626 0.0170769), wk = 0.0416667 k( 23) = ( -0.5000000 0.0121626 0.3300656), wk = 0.0416667 k( 24) = ( -0.5000000 0.0121626 -0.2959117), wk = 0.0416667 k( 25) = ( -0.5000000 -0.8420418 0.0683078), wk = 0.0208333 k( 26) = ( -0.5000000 -0.8420418 0.3812965), 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: 539997 G-vectors FFT dimensions: ( 108, 108, 120) Smooth grid: 206451 G-vectors FFT dimensions: ( 75, 75, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.41 Mb ( 730, 216) NL pseudopotentials 3.79 Mb ( 365, 680) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 7502) G-vector shells 0.06 Mb ( 7296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.62 Mb ( 730, 864) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 4.48 Mb ( 680, 2, 216) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 179.92202, renormalised to 180.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 27.9 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 negative rho (up, down): 1.211E+00 0.000E+00 total cpu time spent up to now is 92.9 secs total energy = -1307.67438854 Ry Harris-Foulkes estimate = -1308.49187440 Ry estimated scf accuracy < 5.24759125 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 5.0 negative rho (up, down): 1.164E+02 0.000E+00 total cpu time spent up to now is 193.3 secs total energy = -1546.90769676 Ry Harris-Foulkes estimate = -2288.59522740 Ry estimated scf accuracy < 2513334.11264957 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 4.0 negative rho (up, down): 1.438E+02 0.000E+00 total cpu time spent up to now is 294.2 secs total energy = -1603.49573006 Ry Harris-Foulkes estimate = -2053.50634565 Ry estimated scf accuracy < 2437970.42351111 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 3.8 negative rho (up, down): 1.578E+02 0.000E+00 total cpu time spent up to now is 373.1 secs total energy = -1697.13114027 Ry Harris-Foulkes estimate = -1732.85424008 Ry estimated scf accuracy < 2276658.38649326 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 3.0 negative rho (up, down): 1.710E+02 0.000E+00 total cpu time spent up to now is 445.0 secs total energy = -1658.15245625 Ry Harris-Foulkes estimate = -1728.89201645 Ry estimated scf accuracy < 2304339.07068460 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 3.0 negative rho (up, down): 1.728E+02 0.000E+00 total cpu time spent up to now is 505.5 secs total energy = -1704.05669558 Ry Harris-Foulkes estimate = -1686.14277880 Ry estimated scf accuracy < 2267102.62506938 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 3.0 negative rho (up, down): 1.740E+02 0.000E+00 total cpu time spent up to now is 571.3 secs total energy = -1672.25221574 Ry Harris-Foulkes estimate = -1771.84076060 Ry estimated scf accuracy < 2330789.49882348 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 3.0 negative rho (up, down): 1.772E+02 0.000E+00 total cpu time spent up to now is 636.1 secs total energy = -1617.93089011 Ry Harris-Foulkes estimate = -1681.96629664 Ry estimated scf accuracy < 2280602.01858832 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 3.0 negative rho (up, down): 1.756E+02 0.000E+00 total cpu time spent up to now is 694.6 secs total energy = -1718.84205086 Ry Harris-Foulkes estimate = -1641.91811446 Ry estimated scf accuracy < 2249373.84789188 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 3.0 negative rho (up, down): 6.585E+02 0.000E+00 total cpu time spent up to now is 759.2 secs total energy = 176980.05948344 Ry Harris-Foulkes estimate = -1769.15479602 Ry estimated scf accuracy < 2329396.56468215 Ry iteration # 11 ecut= 59.00 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.92E-03, avg # of iterations = 20.1 negative rho (up, down): 5.287E+02 0.000E+00 total cpu time spent up to now is 1032.9 secs total energy = -124633.90243014 Ry Harris-Foulkes estimate =-1128492.49625454 Ry estimated scf accuracy < 4018151.35126704 Ry iteration # 12 ecut= 59.00 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: 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: 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: 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 ethr = 2.92E-03, avg # of iterations = 20.0 negative rho (up, down): 8.865E+02 0.000E+00 total cpu time spent up to now is 1253.1 secs total energy = 200130.42959306 Ry Harris-Foulkes estimate = -879190.76380023 Ry estimated scf accuracy < 3767904.42952464 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.92E-03, avg # of iterations = 39.3 negative rho (up, down): 3.676E+02 0.000E+00 total cpu time spent up to now is 1710.6 secs total energy = -375722.95028924 Ry Harris-Foulkes estimate =-1800439.73372598 Ry estimated scf accuracy < 4690982.31839776 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 16.8 negative rho (up, down): 4.818E+02 0.000E+00 total cpu time spent up to now is 1940.3 secs total energy = -235051.39565637 Ry Harris-Foulkes estimate = -541201.23388468 Ry estimated scf accuracy < 3429521.03297177 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 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: 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: 1 eigenvalues not converged ethr = 2.92E-03, avg # of iterations = 13.5 negative rho (up, down): 3.660E+02 0.000E+00 total cpu time spent up to now is 2094.2 secs total energy = -177632.57021433 Ry Harris-Foulkes estimate = -707108.73486429 Ry estimated scf accuracy < 3595699.03053200 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 12.0 negative rho (up, down): 2.835E+02 0.000E+00 total cpu time spent up to now is 2271.5 secs total energy = -176568.13256072 Ry Harris-Foulkes estimate = -473516.25210235 Ry estimated scf accuracy < 3361751.05718643 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.3 negative rho (up, down): 2.929E+02 0.000E+00 total cpu time spent up to now is 2399.8 secs total energy = -188770.15772746 Ry Harris-Foulkes estimate = -288578.76906988 Ry estimated scf accuracy < 3176354.61331344 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.1 negative rho (up, down): 3.735E+02 0.000E+00 total cpu time spent up to now is 2517.6 secs total energy = -138382.93528268 Ry Harris-Foulkes estimate = -271940.39914317 Ry estimated scf accuracy < 3159695.51341406 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 8.198E+02 0.000E+00 total cpu time spent up to now is 2659.9 secs total energy = 399591.58703441 Ry Harris-Foulkes estimate = -444719.60817344 Ry estimated scf accuracy < 3332384.07979670 Ry iteration # 20 ecut= 59.00 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: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 2.92E-03, avg # of iterations = 49.6 negative rho (up, down): 4.574E+02 0.000E+00 total cpu time spent up to now is 3215.6 secs total energy = -60875.20818659 Ry Harris-Foulkes estimate =-1603456.11615958 Ry estimated scf accuracy < 4493855.63483252 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 10.3 negative rho (up, down): 5.746E+02 0.000E+00 total cpu time spent up to now is 3416.7 secs total energy = 172911.76705286 Ry Harris-Foulkes estimate = -808640.34926407 Ry estimated scf accuracy < 3697568.06891871 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 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: 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.92E-03, avg # of iterations = 22.2 negative rho (up, down): 2.525E+02 0.000E+00 total cpu time spent up to now is 3712.4 secs total energy = -56450.90111164 Ry Harris-Foulkes estimate =-1041570.48391101 Ry estimated scf accuracy < 3930962.36004794 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.117E+02 0.000E+00 total cpu time spent up to now is 3849.4 secs total energy = -58980.42303167 Ry Harris-Foulkes estimate = -321817.06143500 Ry estimated scf accuracy < 3209447.83066353 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 3.016E+02 0.000E+00 total cpu time spent up to now is 3995.0 secs total energy = 13255.18329205 Ry Harris-Foulkes estimate = -395294.21885224 Ry estimated scf accuracy < 3280596.12104329 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 2.633E+02 0.000E+00 total cpu time spent up to now is 4127.7 secs total energy = 2743.36372221 Ry Harris-Foulkes estimate = -378044.16707931 Ry estimated scf accuracy < 3266425.96775693 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 2.133E+02 0.000E+00 total cpu time spent up to now is 4262.7 secs total energy = -46015.63028108 Ry Harris-Foulkes estimate = -290351.39781746 Ry estimated scf accuracy < 3175594.67255947 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.1 negative rho (up, down): 4.076E+02 0.000E+00 total cpu time spent up to now is 4411.2 secs total energy = 17941.30164280 Ry Harris-Foulkes estimate = -195437.14975823 Ry estimated scf accuracy < 3081840.06083635 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.92E-03, avg # of iterations = 14.2 negative rho (up, down): 6.787E+02 0.000E+00 total cpu time spent up to now is 4618.6 secs total energy = 289871.79262455 Ry Harris-Foulkes estimate = -612030.71461320 Ry estimated scf accuracy < 3500820.71019929 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 34.0 negative rho (up, down): 1.674E+02 0.000E+00 total cpu time spent up to now is 4993.9 secs total energy = -92912.07783059 Ry Harris-Foulkes estimate =-1303943.06115272 Ry estimated scf accuracy < 4193863.19509680 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 2.599E+02 0.000E+00 total cpu time spent up to now is 5132.8 secs total energy = 2601.81376724 Ry Harris-Foulkes estimate = -146218.28315089 Ry estimated scf accuracy < 3028157.90281588 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 2.100E+02 0.000E+00 total cpu time spent up to now is 5268.1 secs total energy = 9819.19965064 Ry Harris-Foulkes estimate = -272106.66969873 Ry estimated scf accuracy < 3159399.02677773 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.9 negative rho (up, down): 1.508E+02 0.000E+00 total cpu time spent up to now is 5396.6 secs total energy = -37760.68809003 Ry Harris-Foulkes estimate = -171240.14650722 Ry estimated scf accuracy < 3054223.93632266 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.691E+02 0.000E+00 total cpu time spent up to now is 5509.6 secs total energy = 10686.55589196 Ry Harris-Foulkes estimate = -83295.07121252 Ry estimated scf accuracy < 2963235.16378798 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 3.764E+02 0.000E+00 total cpu time spent up to now is 5662.8 secs total energy = 79427.85602570 Ry Harris-Foulkes estimate = -523652.07402077 Ry estimated scf accuracy < 3412187.83743307 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 4.099E+02 0.000E+00 total cpu time spent up to now is 5806.6 secs total energy = 52091.58140324 Ry Harris-Foulkes estimate = -591818.89899970 Ry estimated scf accuracy < 3480600.85759082 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 11.0 negative rho (up, down): 1.984E+02 0.000E+00 total cpu time spent up to now is 5982.0 secs total energy = -31743.59662004 Ry Harris-Foulkes estimate = -645212.50102955 Ry estimated scf accuracy < 3534086.55463020 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.324E+02 0.000E+00 total cpu time spent up to now is 6109.2 secs total energy = 37813.28812120 Ry Harris-Foulkes estimate = -175559.82211345 Ry estimated scf accuracy < 3060667.44628282 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 2.92E-03, avg # of iterations = 14.4 negative rho (up, down): 1.898E+02 0.000E+00 total cpu time spent up to now is 6325.0 secs total energy = -27501.49075201 Ry Harris-Foulkes estimate = -434150.53535621 Ry estimated scf accuracy < 3322598.10902959 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 5.040E+02 0.000E+00 total cpu time spent up to now is 6452.4 secs total energy = 116811.63046923 Ry Harris-Foulkes estimate = -156694.24566079 Ry estimated scf accuracy < 3041228.21789735 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 22.0 negative rho (up, down): 4.420E+02 0.000E+00 total cpu time spent up to now is 6770.6 secs total energy = -36920.83289665 Ry Harris-Foulkes estimate = -838200.54591843 Ry estimated scf accuracy < 3727273.82407151 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 2.637E+02 0.000E+00 total cpu time spent up to now is 6911.5 secs total energy = -18228.80745047 Ry Harris-Foulkes estimate = -720453.48904731 Ry estimated scf accuracy < 3609413.99452917 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 4.066E+02 0.000E+00 total cpu time spent up to now is 7051.5 secs total energy = 82051.96521403 Ry Harris-Foulkes estimate = -320161.89428031 Ry estimated scf accuracy < 3206934.13253134 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.9 negative rho (up, down): 2.911E+02 0.000E+00 total cpu time spent up to now is 7184.5 secs total energy = 6012.18148179 Ry Harris-Foulkes estimate = -641649.03702374 Ry estimated scf accuracy < 3530416.85341778 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 2.864E+02 0.000E+00 total cpu time spent up to now is 7324.1 secs total energy = -11095.31438121 Ry Harris-Foulkes estimate = -403595.10995094 Ry estimated scf accuracy < 3291739.10465198 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 1.850E+02 0.000E+00 total cpu time spent up to now is 7459.0 secs total energy = -14037.34052794 Ry Harris-Foulkes estimate = -378871.74214727 Ry estimated scf accuracy < 3267160.75362269 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 5.735E+02 0.000E+00 total cpu time spent up to now is 7595.9 secs total energy = 130183.72514332 Ry Harris-Foulkes estimate = -136918.59433198 Ry estimated scf accuracy < 3019631.81496227 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 16.4 negative rho (up, down): 3.228E+02 0.000E+00 total cpu time spent up to now is 7816.1 secs total energy = -72701.52012245 Ry Harris-Foulkes estimate =-1030243.23505072 Ry estimated scf accuracy < 3919708.78056986 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 11.8 negative rho (up, down): 4.273E+02 0.000E+00 total cpu time spent up to now is 7980.7 secs total energy = 47503.71251652 Ry Harris-Foulkes estimate = -467503.17204661 Ry estimated scf accuracy < 3355983.42112500 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 10.2 negative rho (up, down): 2.073E+02 0.000E+00 total cpu time spent up to now is 8150.3 secs total energy = 17266.34576536 Ry Harris-Foulkes estimate = -664444.30272931 Ry estimated scf accuracy < 3553190.18682912 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 2.643E+02 0.000E+00 total cpu time spent up to now is 8291.7 secs total energy = 7587.44569728 Ry Harris-Foulkes estimate = -200974.95392792 Ry estimated scf accuracy < 3084525.01668419 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 4.191E+02 0.000E+00 total cpu time spent up to now is 8432.7 secs total energy = 76235.68393573 Ry Harris-Foulkes estimate = -320720.93173490 Ry estimated scf accuracy < 3208662.71188640 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.9 negative rho (up, down): 2.078E+02 0.000E+00 total cpu time spent up to now is 8585.0 secs total energy = -6422.80803765 Ry Harris-Foulkes estimate = -669291.74624260 Ry estimated scf accuracy < 3558150.07936468 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.672E+02 0.000E+00 total cpu time spent up to now is 8711.2 secs total energy = 56391.77104668 Ry Harris-Foulkes estimate = -218581.30501675 Ry estimated scf accuracy < 3104422.63235624 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 10.0 negative rho (up, down): 4.062E+02 0.000E+00 total cpu time spent up to now is 8862.2 secs total energy = 21982.76634714 Ry Harris-Foulkes estimate = -561732.29780802 Ry estimated scf accuracy < 3450370.02156203 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 12.0 negative rho (up, down): 3.985E+02 0.000E+00 total cpu time spent up to now is 9048.7 secs total energy = 50743.06478004 Ry Harris-Foulkes estimate = -645543.99272023 Ry estimated scf accuracy < 3534389.34589910 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 13.6 negative rho (up, down): 1.565E+02 0.000E+00 total cpu time spent up to now is 9250.4 secs total energy = -10303.59302023 Ry Harris-Foulkes estimate = -626875.11397520 Ry estimated scf accuracy < 3515576.44281426 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 2.794E+02 0.000E+00 total cpu time spent up to now is 9373.6 secs total energy = -2163.03645305 Ry Harris-Foulkes estimate = -85693.91130243 Ry estimated scf accuracy < 2965384.10255898 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 12.0 negative rho (up, down): 2.271E+02 0.000E+00 total cpu time spent up to now is 9556.1 secs total energy = 2683.93663491 Ry Harris-Foulkes estimate = -345411.30577715 Ry estimated scf accuracy < 3233203.51300711 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.597E+02 0.000E+00 total cpu time spent up to now is 9673.8 secs total energy = 47665.28123932 Ry Harris-Foulkes estimate = -228349.50022155 Ry estimated scf accuracy < 3114860.07851743 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 10.0 negative rho (up, down): 4.342E+02 0.000E+00 total cpu time spent up to now is 9832.0 secs total energy = 93007.46402057 Ry Harris-Foulkes estimate = -510176.81749740 Ry estimated scf accuracy < 3398572.21788871 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 11.5 negative rho (up, down): 2.401E+02 0.000E+00 total cpu time spent up to now is 10001.3 secs total energy = -27824.16996365 Ry Harris-Foulkes estimate = -706584.11136354 Ry estimated scf accuracy < 3595486.28404990 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.926E+02 0.000E+00 total cpu time spent up to now is 10127.9 secs total energy = 69801.31119747 Ry Harris-Foulkes estimate = -278924.60045753 Ry estimated scf accuracy < 3166463.73042696 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.9 negative rho (up, down): 3.026E+02 0.000E+00 total cpu time spent up to now is 10275.3 secs total energy = 29747.24732266 Ry Harris-Foulkes estimate = -597794.20874449 Ry estimated scf accuracy < 3486552.81299344 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 2.564E+02 0.000E+00 total cpu time spent up to now is 10408.2 secs total energy = -1140.73483582 Ry Harris-Foulkes estimate = -412976.31219999 Ry estimated scf accuracy < 3301309.65363068 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 3.050E+02 0.000E+00 total cpu time spent up to now is 10551.3 secs total energy = 39535.66444744 Ry Harris-Foulkes estimate = -308342.62122956 Ry estimated scf accuracy < 3195114.10655384 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 3.054E+02 0.000E+00 total cpu time spent up to now is 10693.8 secs total energy = -1429.54065080 Ry Harris-Foulkes estimate = -419144.33638918 Ry estimated scf accuracy < 3307645.94146554 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 3.721E+02 0.000E+00 total cpu time spent up to now is 10820.5 secs total energy = 47092.09246008 Ry Harris-Foulkes estimate = -416474.65705571 Ry estimated scf accuracy < 3304824.74765712 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 12.0 negative rho (up, down): 3.364E+02 0.000E+00 total cpu time spent up to now is 11006.3 secs total energy = 16373.21106805 Ry Harris-Foulkes estimate = -560518.96205228 Ry estimated scf accuracy < 3449180.84129331 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.575E+02 0.000E+00 total cpu time spent up to now is 11130.4 secs total energy = 48095.69502098 Ry Harris-Foulkes estimate = -478384.36253144 Ry estimated scf accuracy < 3366876.51076731 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 11.9 negative rho (up, down): 2.248E+02 0.000E+00 total cpu time spent up to now is 11294.5 secs total energy = -19208.05602240 Ry Harris-Foulkes estimate = -531538.33072541 Ry estimated scf accuracy < 3420071.74419316 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.554E+02 0.000E+00 total cpu time spent up to now is 11422.5 secs total energy = 42233.06901776 Ry Harris-Foulkes estimate = -235625.00507415 Ry estimated scf accuracy < 3123419.00471829 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.7 negative rho (up, down): 3.031E+02 0.000E+00 total cpu time spent up to now is 11571.1 secs total energy = 33247.93722222 Ry Harris-Foulkes estimate = -505208.80957957 Ry estimated scf accuracy < 3393854.02640910 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.399E+02 0.000E+00 total cpu time spent up to now is 11691.2 secs total energy = 27797.43565189 Ry Harris-Foulkes estimate = -413838.91262408 Ry estimated scf accuracy < 3302195.97698209 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 3.936E+02 0.000E+00 total cpu time spent up to now is 11825.3 secs total energy = 39171.08089443 Ry Harris-Foulkes estimate = -493099.96729764 Ry estimated scf accuracy < 3381581.43730299 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 15.1 negative rho (up, down): 2.736E+02 0.000E+00 total cpu time spent up to now is 12036.4 secs total energy = 7227.18273729 Ry Harris-Foulkes estimate = -610538.07619386 Ry estimated scf accuracy < 3499303.04692055 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 3.573E+02 0.000E+00 total cpu time spent up to now is 12174.6 secs total energy = 60200.69065848 Ry Harris-Foulkes estimate = -347751.30077077 Ry estimated scf accuracy < 3236207.66303698 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 2.748E+02 0.000E+00 total cpu time spent up to now is 12309.8 secs total energy = 17593.60531434 Ry Harris-Foulkes estimate = -529358.86705312 Ry estimated scf accuracy < 3417934.64421120 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 3.408E+02 0.000E+00 total cpu time spent up to now is 12451.8 secs total energy = 40794.73647080 Ry Harris-Foulkes estimate = -350203.18387883 Ry estimated scf accuracy < 3238525.31427581 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.8 negative rho (up, down): 2.699E+02 0.000E+00 total cpu time spent up to now is 12575.4 secs total energy = 11110.81617418 Ry Harris-Foulkes estimate = -483067.94057723 Ry estimated scf accuracy < 3371532.37088643 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 3.818E+02 0.000E+00 total cpu time spent up to now is 12718.7 secs total energy = 52760.33717644 Ry Harris-Foulkes estimate = -338489.85842714 Ry estimated scf accuracy < 3226711.16993754 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 10.6 negative rho (up, down): 3.123E+02 0.000E+00 total cpu time spent up to now is 12876.6 secs total energy = 14675.95519243 Ry Harris-Foulkes estimate = -578398.52215358 Ry estimated scf accuracy < 3467031.37601887 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.191E+02 0.000E+00 total cpu time spent up to now is 13006.6 secs total energy = 40951.56909901 Ry Harris-Foulkes estimate = -431088.28184939 Ry estimated scf accuracy < 3319622.60174990 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 2.879E+02 0.000E+00 total cpu time spent up to now is 13127.0 secs total energy = 24308.45494583 Ry Harris-Foulkes estimate = -445802.53847154 Ry estimated scf accuracy < 3334268.05781798 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 2.795E+02 0.000E+00 total cpu time spent up to now is 13248.9 secs total energy = 19895.01696462 Ry Harris-Foulkes estimate = -378215.90073995 Ry estimated scf accuracy < 3266554.45896969 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 3.655E+02 0.000E+00 total cpu time spent up to now is 13390.2 secs total energy = 42117.37843399 Ry Harris-Foulkes estimate = -353308.51667923 Ry estimated scf accuracy < 3241693.88155152 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 13.0 negative rho (up, down): 2.943E+02 0.000E+00 total cpu time spent up to now is 13560.4 secs total energy = 12084.72322982 Ry Harris-Foulkes estimate = -542046.24391272 Ry estimated scf accuracy < 3430763.19968889 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.562E+02 0.000E+00 total cpu time spent up to now is 13694.2 secs total energy = 46907.84426071 Ry Harris-Foulkes estimate = -393878.02362952 Ry estimated scf accuracy < 3282256.65528825 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 11.9 negative rho (up, down): 3.157E+02 0.000E+00 total cpu time spent up to now is 13859.3 secs total energy = 16499.48117167 Ry Harris-Foulkes estimate = -525607.48910765 Ry estimated scf accuracy < 3414135.11767964 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.504E+02 0.000E+00 total cpu time spent up to now is 13986.0 secs total energy = 35349.67061634 Ry Harris-Foulkes estimate = -435035.71257444 Ry estimated scf accuracy < 3323482.53116681 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 2.717E+02 0.000E+00 total cpu time spent up to now is 14137.0 secs total energy = 13748.37487988 Ry Harris-Foulkes estimate = -513257.18423595 Ry estimated scf accuracy < 3401712.54125226 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.445E+02 0.000E+00 total cpu time spent up to now is 14268.0 secs total energy = 43889.23246643 Ry Harris-Foulkes estimate = -338727.57945097 Ry estimated scf accuracy < 3227019.26913215 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 3.285E+02 0.000E+00 total cpu time spent up to now is 14408.1 secs total energy = 27033.79397894 Ry Harris-Foulkes estimate = -491859.16091081 Ry estimated scf accuracy < 3380467.12164282 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.411E+02 0.000E+00 total cpu time spent up to now is 14529.7 secs total energy = 31732.08717053 Ry Harris-Foulkes estimate = -467237.62029097 Ry estimated scf accuracy < 3355693.96894829 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.387E+02 0.000E+00 total cpu time spent up to now is 14661.3 secs total energy = 36336.33668061 Ry Harris-Foulkes estimate = -494385.16875013 Ry estimated scf accuracy < 3382848.84175384 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 3.038E+02 0.000E+00 total cpu time spent up to now is 14816.2 secs total energy = 25348.00801255 Ry Harris-Foulkes estimate = -488843.40545565 Ry estimated scf accuracy < 3377372.03456386 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 3.407E+02 0.000E+00 total cpu time spent up to now is 14977.6 secs total energy = 38965.17114548 Ry Harris-Foulkes estimate = -411995.94240335 Ry estimated scf accuracy < 3300573.94017731 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 2.953E+02 0.000E+00 total cpu time spent up to now is 15123.7 secs total energy = 22553.15946029 Ry Harris-Foulkes estimate = -493785.34358791 Ry estimated scf accuracy < 3382316.04142253 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 3.222E+02 0.000E+00 total cpu time spent up to now is 15275.8 secs total energy = 34460.35921619 Ry Harris-Foulkes estimate = -393841.02298365 Ry estimated scf accuracy < 3282238.60070011 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 7.0 negative rho (up, down): 3.028E+02 0.000E+00 total cpu time spent up to now is 15398.6 secs total energy = 27083.09422754 Ry Harris-Foulkes estimate = -443452.18761219 Ry estimated scf accuracy < 3331874.74697506 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 3.658E+02 0.000E+00 total cpu time spent up to now is 15545.8 secs total energy = 47655.39960542 Ry Harris-Foulkes estimate = -412742.08136857 Ry estimated scf accuracy < 3301116.66823321 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file KTcCl3.save init_run : 33.47s CPU 23.74s WALL ( 1 calls) electrons : 18737.09s CPU 15518.07s WALL ( 1 calls) Called by init_run: wfcinit : 29.54s CPU 21.11s WALL ( 1 calls) potinit : 0.51s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 16587.31s CPU 14397.13s WALL ( 100 calls) sum_band : 2005.32s CPU 1036.60s WALL ( 100 calls) v_of_rho : 10.85s CPU 5.65s WALL ( 101 calls) v_h : 1.61s CPU 0.82s WALL ( 101 calls) v_xc : 9.24s CPU 4.83s WALL ( 101 calls) newd : 114.81s CPU 65.86s WALL ( 101 calls) mix_rho : 10.13s CPU 5.27s WALL ( 100 calls) Called by c_bands: init_us_2 : 26.15s CPU 13.65s WALL ( 5226 calls) cegterg : 16197.68s CPU 14195.87s WALL ( 2743 calls) Called by sum_band: sum_band:bec : 224.00s CPU 113.65s WALL ( 2600 calls) addusdens : 73.36s CPU 45.04s WALL ( 100 calls) Called by *egterg: h_psi : 9605.62s CPU 7617.40s WALL ( 28676 calls) s_psi : 942.53s CPU 944.34s WALL ( 28676 calls) g_psi : 12.64s CPU 13.12s WALL ( 25907 calls) cdiaghg : 3472.41s CPU 3488.09s WALL ( 28650 calls) cegterg:over : 849.34s CPU 849.63s WALL ( 25907 calls) cegterg:upda : 636.10s CPU 637.62s WALL ( 25907 calls) cegterg:last : 434.06s CPU 434.33s WALL ( 5544 calls) cdiaghg:chol : 153.76s CPU 155.54s WALL ( 28650 calls) cdiaghg:inve : 128.38s CPU 129.58s WALL ( 28650 calls) cdiaghg:para : 284.40s CPU 288.67s WALL ( 57300 calls) Called by h_psi: h_psi:vloc : 8065.43s CPU 6072.04s WALL ( 28676 calls) h_psi:vnl : 1506.93s CPU 1515.88s WALL ( 28676 calls) add_vuspsi : 768.08s CPU 777.25s WALL ( 28676 calls) General routines calbec : 1098.78s CPU 921.76s WALL ( 31276 calls) fft : 35.17s CPU 18.38s WALL ( 3123 calls) ffts : 3.62s CPU 1.85s WALL ( 804 calls) fftw : 8960.58s CPU 6407.80s WALL (13838716 calls) interpolate : 7.98s CPU 4.19s WALL ( 804 calls) davcio : 0.02s CPU 1.31s WALL ( 44 calls) Parallel routines fft_scatter : 4892.73s CPU 4232.48s WALL (13842643 calls) PWSCF : 5h12m CPU 4h19m WALL This run was terminated on: 2:56:24 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=