Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:56 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 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 53 38 10 2178 1308 190 Max 54 39 11 2180 1334 195 Sum 3853 2749 757 156829 95097 13803 bravais-lattice index = 14 lattice parameter (alat) = 12.1995 a.u. unit-cell volume = 1283.8425 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 374.0000 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)= 12.199506 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0320000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0320000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0320000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0320000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0320000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0320000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0320000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0320000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0320000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0320000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0320000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0320000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0320000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0320000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0320000 k( 20) = ( -0.2000000 -0.1154701 -0.0816497), wk = 0.0160000 k( 21) = ( -0.2000000 -0.1154701 0.1632993), wk = 0.0160000 k( 22) = ( -0.2000000 -0.1154701 0.4082483), wk = 0.0160000 k( 23) = ( -0.2000000 -0.1154701 -0.5715476), wk = 0.0160000 k( 24) = ( -0.2000000 -0.1154701 -0.3265986), wk = 0.0160000 k( 25) = ( -0.4000000 -0.2309401 -0.1632993), wk = 0.0160000 k( 26) = ( -0.4000000 -0.2309401 0.0816497), wk = 0.0160000 k( 27) = ( -0.4000000 -0.2309401 0.3265986), wk = 0.0160000 k( 28) = ( -0.4000000 -0.2309401 -0.6531973), wk = 0.0160000 k( 29) = ( -0.4000000 -0.2309401 -0.4082483), wk = 0.0160000 k( 30) = ( -0.4000000 -0.0000000 -0.2449490), wk = 0.0320000 k( 31) = ( 0.2000000 -0.3464102 -0.2449490), wk = 0.0320000 k( 32) = ( 0.2000000 -0.3464102 0.0000000), wk = 0.0160000 k( 33) = ( -0.4000000 -0.0000000 -0.7348469), wk = 0.0320000 k( 34) = ( 0.2000000 -0.3464102 -0.7348469), wk = 0.0320000 k( 35) = ( 0.4000000 0.4618802 0.0816497), wk = 0.0320000 k( 36) = ( -0.6000000 0.1154701 0.0816497), wk = 0.0320000 k( 37) = ( 0.4000000 0.4618802 0.5715476), wk = 0.0320000 k( 38) = ( -0.6000000 0.1154701 0.5715476), wk = 0.0320000 k( 39) = ( 0.4000000 0.4618802 -0.4082483), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0320000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0320000 k( 20) = ( -0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 21) = ( -0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 22) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 23) = ( -0.2000000 -0.2000000 -0.6000000), wk = 0.0160000 k( 24) = ( -0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 25) = ( -0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 26) = ( -0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 27) = ( -0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 28) = ( -0.4000000 -0.4000000 -0.8000000), wk = 0.0160000 k( 29) = ( -0.4000000 -0.4000000 -0.6000000), wk = 0.0160000 k( 30) = ( -0.4000000 -0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0320000 k( 32) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 33) = ( -0.4000000 -0.2000000 -0.8000000), wk = 0.0320000 k( 34) = ( 0.2000000 -0.2000000 -0.6000000), wk = 0.0320000 k( 35) = ( 0.4000000 0.6000000 0.4000000), wk = 0.0320000 k( 36) = ( -0.6000000 -0.2000000 -0.2000000), wk = 0.0320000 k( 37) = ( 0.4000000 0.6000000 0.8000000), wk = 0.0320000 k( 38) = ( -0.6000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 0.6000000 -0.0000000), wk = 0.0160000 Dense grid: 156829 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 95097 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 356, 134) NL pseudopotentials 0.64 Mb ( 178, 236) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2179) G-vector shells 0.01 Mb ( 751) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 356, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 0.97 Mb ( 236, 2, 134) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 111.97368, renormalised to 112.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.246E+00 0.000E+00 total cpu time spent up to now is 32.5 secs total energy = -963.85169055 Ry Harris-Foulkes estimate = -967.42508937 Ry estimated scf accuracy < 8.11875557 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 5.2 negative rho (up, down): 1.006E+02 0.000E+00 total cpu time spent up to now is 69.6 secs total energy = -1258.13579829 Ry Harris-Foulkes estimate = -1972.52211587 Ry estimated scf accuracy < 1095139.04275759 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 4.2 negative rho (up, down): 1.309E+02 0.000E+00 total cpu time spent up to now is 103.8 secs total energy = -1245.22547085 Ry Harris-Foulkes estimate = -1278.70422513 Ry estimated scf accuracy < 980570.62841051 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 5.0 negative rho (up, down): 1.322E+02 0.000E+00 total cpu time spent up to now is 127.9 secs total energy = -1418.84850314 Ry Harris-Foulkes estimate = -1270.95831626 Ry estimated scf accuracy < 856377.94169539 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 5.0 negative rho (up, down): 1.232E+02 0.000E+00 total cpu time spent up to now is 154.3 secs total energy = -1438.25528982 Ry Harris-Foulkes estimate = -1432.25966087 Ry estimated scf accuracy < 721330.14613007 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 5.0 negative rho (up, down): 1.231E+02 0.000E+00 total cpu time spent up to now is 182.2 secs total energy = -1385.50403168 Ry Harris-Foulkes estimate = -1474.69315610 Ry estimated scf accuracy < 759153.18911170 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 6.0 negative rho (up, down): 1.221E+02 0.000E+00 total cpu time spent up to now is 214.9 secs total energy = -1709.04357471 Ry Harris-Foulkes estimate = -1448.23514016 Ry estimated scf accuracy < 839302.45312161 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 8.9 negative rho (up, down): 1.408E+02 0.000E+00 total cpu time spent up to now is 247.1 secs total energy = -1824.20342339 Ry Harris-Foulkes estimate = -1746.79822895 Ry estimated scf accuracy < 988636.72008513 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 9.6 negative rho (up, down): 1.477E+02 0.000E+00 total cpu time spent up to now is 278.8 secs total energy = -1585.08116957 Ry Harris-Foulkes estimate = -1857.55551462 Ry estimated scf accuracy < 980813.89908507 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 5.3 negative rho (up, down): 1.334E+02 0.000E+00 total cpu time spent up to now is 308.8 secs total energy = -718.26922084 Ry Harris-Foulkes estimate = -1723.86818904 Ry estimated scf accuracy < 1001902.97156625 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 8.7 negative rho (up, down): 9.260E+01 0.000E+00 total cpu time spent up to now is 359.5 secs total energy = -1018.13016943 Ry Harris-Foulkes estimate = -2117.46265881 Ry estimated scf accuracy < 821616.36946917 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 5.0 negative rho (up, down): 1.228E+02 0.000E+00 total cpu time spent up to now is 393.9 secs total energy = 433.53452047 Ry Harris-Foulkes estimate = -2083.29094440 Ry estimated scf accuracy < 852730.54163741 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 9.1 negative rho (up, down): 8.135E+01 0.000E+00 total cpu time spent up to now is 464.6 secs total energy = -2819.13361986 Ry Harris-Foulkes estimate = -7252.83842307 Ry estimated scf accuracy < 747486.67073711 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 16.9 negative rho (up, down): 1.124E+02 0.000E+00 total cpu time spent up to now is 545.8 secs total energy = -3156.53521819 Ry Harris-Foulkes estimate = -12237.02723677 Ry estimated scf accuracy < 1090492.68011471 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 6.0 negative rho (up, down): 1.306E+02 0.000E+00 total cpu time spent up to now is 584.4 secs total energy = -2678.70494072 Ry Harris-Foulkes estimate = -3900.13437328 Ry estimated scf accuracy < 1008579.83010647 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 6.2 negative rho (up, down): 1.171E+02 0.000E+00 total cpu time spent up to now is 626.8 secs total energy = -2617.26274998 Ry Harris-Foulkes estimate = -7021.56848847 Ry estimated scf accuracy < 970960.10102722 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 6.9 negative rho (up, down): 1.337E+02 0.000E+00 total cpu time spent up to now is 675.7 secs total energy = -1789.40092673 Ry Harris-Foulkes estimate = -2986.15091980 Ry estimated scf accuracy < 1016798.07846699 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 5.0 negative rho (up, down): 2.326E+02 0.000E+00 total cpu time spent up to now is 715.9 secs total energy = -5851.54219125 Ry Harris-Foulkes estimate = -2980.59727644 Ry estimated scf accuracy < 1092055.61500891 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 19.5 negative rho (up, down): 1.362E+02 0.000E+00 total cpu time spent up to now is 830.4 secs total energy = -13289.90076838 Ry Harris-Foulkes estimate = -96530.00923785 Ry estimated scf accuracy < 1048909.51056645 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 18.1 negative rho (up, down): 1.355E+02 0.000E+00 total cpu time spent up to now is 916.0 secs total energy = -3813.27832625 Ry Harris-Foulkes estimate = -27884.74845321 Ry estimated scf accuracy < 1087615.43630107 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 18.6 negative rho (up, down): 1.312E+02 0.000E+00 total cpu time spent up to now is 1036.0 secs total energy = 7600.24837011 Ry Harris-Foulkes estimate = -41816.59041001 Ry estimated scf accuracy < 984942.79816763 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 16.7 negative rho (up, down): 1.099E+02 0.000E+00 total cpu time spent up to now is 1094.4 secs total energy = -814.41999331 Ry Harris-Foulkes estimate = -46615.41777328 Ry estimated scf accuracy < 1097913.96854142 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 16.5 negative rho (up, down): 1.046E+02 0.000E+00 total cpu time spent up to now is 1185.0 secs total energy = -440.78022248 Ry Harris-Foulkes estimate = -18287.90592846 Ry estimated scf accuracy < 943550.67527761 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 8.4 negative rho (up, down): 1.923E+02 0.000E+00 total cpu time spent up to now is 1247.9 secs total energy = 4322.43437268 Ry Harris-Foulkes estimate = -12207.30994250 Ry estimated scf accuracy < 952065.11295816 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 16.8 negative rho (up, down): 1.658E+02 0.000E+00 total cpu time spent up to now is 1345.2 secs total energy = 704.57766535 Ry Harris-Foulkes estimate = -100449.30010829 Ry estimated scf accuracy < 1076446.57014221 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 12.3 negative rho (up, down): 2.079E+02 0.000E+00 total cpu time spent up to now is 1431.6 secs total energy = 27021.71325618 Ry Harris-Foulkes estimate = -89512.27937519 Ry estimated scf accuracy < 1158798.44447472 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 18.4 negative rho (up, down): 1.275E+02 0.000E+00 total cpu time spent up to now is 1533.1 secs total energy = -14831.49581661 Ry Harris-Foulkes estimate = -101805.02851686 Ry estimated scf accuracy < 1110784.95202399 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 9.8 negative rho (up, down): 1.255E+02 0.000E+00 total cpu time spent up to now is 1598.5 secs total energy = -22724.07966406 Ry Harris-Foulkes estimate = -36401.55268941 Ry estimated scf accuracy < 937460.41594543 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 9.1 negative rho (up, down): 1.520E+02 0.000E+00 total cpu time spent up to now is 1639.1 secs total energy = -32543.85328791 Ry Harris-Foulkes estimate = -29367.07660293 Ry estimated scf accuracy < 1090670.85499187 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 6.0 negative rho (up, down): 2.963E+02 0.000E+00 total cpu time spent up to now is 1676.9 secs total energy = 86809.10704339 Ry Harris-Foulkes estimate = -33326.16143344 Ry estimated scf accuracy < 1117184.10505779 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 20.4 negative rho (up, down): 2.956E+02 0.000E+00 total cpu time spent up to now is 1814.8 secs total energy = -34556.43721891 Ry Harris-Foulkes estimate = -160273.27730036 Ry estimated scf accuracy < 2744768.38599955 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 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: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 20.2 negative rho (up, down): 4.725E+02 0.000E+00 total cpu time spent up to now is 1894.0 secs total energy = 72697.62139639 Ry Harris-Foulkes estimate = -140960.34064019 Ry estimated scf accuracy < 1188599.69090459 Ry iteration # 33 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 52.6 negative rho (up, down): 2.282E+02 0.000E+00 total cpu time spent up to now is 2200.2 secs total energy = -38603.33531100 Ry Harris-Foulkes estimate = -376293.51223751 Ry estimated scf accuracy < 1390494.57550317 Ry iteration # 34 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 11.0 negative rho (up, down): 4.037E+02 0.000E+00 total cpu time spent up to now is 2252.6 secs total energy = 34439.37555220 Ry Harris-Foulkes estimate = -139677.55403102 Ry estimated scf accuracy < 1246326.96717195 Ry iteration # 35 ecut= 67.00 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 ethr = 7.25E-03, avg # of iterations = 36.2 negative rho (up, down): 2.929E+02 0.000E+00 total cpu time spent up to now is 2451.9 secs total energy = -27981.94529563 Ry Harris-Foulkes estimate = -292207.12226325 Ry estimated scf accuracy < 1255753.54449932 Ry iteration # 36 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 15.5 negative rho (up, down): 2.018E+02 0.000E+00 total cpu time spent up to now is 2521.4 secs total energy = -13327.37809987 Ry Harris-Foulkes estimate = -188194.02201868 Ry estimated scf accuracy < 1211367.60532550 Ry iteration # 37 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 18.8 negative rho (up, down): 2.703E+02 0.000E+00 total cpu time spent up to now is 2593.2 secs total energy = -33674.68573736 Ry Harris-Foulkes estimate = -92895.09751539 Ry estimated scf accuracy < 1182009.50103028 Ry iteration # 38 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 20.0 negative rho (up, down): 1.890E+02 0.000E+00 total cpu time spent up to now is 2675.7 secs total energy = -21825.94669050 Ry Harris-Foulkes estimate = -148585.32899706 Ry estimated scf accuracy < 1126973.21886925 Ry iteration # 39 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 7.5 negative rho (up, down): 4.805E+02 0.000E+00 total cpu time spent up to now is 2721.5 secs total energy = 83064.57519269 Ry Harris-Foulkes estimate = -70950.16741435 Ry estimated scf accuracy < 1000327.06294349 Ry iteration # 40 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 54.7 negative rho (up, down): 1.446E+02 0.000E+00 total cpu time spent up to now is 2937.7 secs total energy = -43212.43054447 Ry Harris-Foulkes estimate = -460487.81463198 Ry estimated scf accuracy < 1508440.06753317 Ry iteration # 41 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 6.0 negative rho (up, down): 4.098E+02 0.000E+00 total cpu time spent up to now is 2979.8 secs total energy = 229190.56771154 Ry Harris-Foulkes estimate = -50654.98631492 Ry estimated scf accuracy < 1011620.97528438 Ry iteration # 42 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 58.2 negative rho (up, down): 3.813E+02 0.000E+00 total cpu time spent up to now is 3237.8 secs total energy = -262956.30843059 Ry Harris-Foulkes estimate = -379900.73167312 Ry estimated scf accuracy < 2413559.24549142 Ry iteration # 43 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 11.0 negative rho (up, down): 4.538E+02 0.000E+00 total cpu time spent up to now is 3301.1 secs total energy = -55169.50468396 Ry Harris-Foulkes estimate = -315380.07472876 Ry estimated scf accuracy < 1366564.87253451 Ry iteration # 44 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 36.3 negative rho (up, down): 2.681E+02 0.000E+00 total cpu time spent up to now is 3498.5 secs total energy = -32609.71078168 Ry Harris-Foulkes estimate = -357520.00743192 Ry estimated scf accuracy < 1456750.95536590 Ry iteration # 45 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 14.5 negative rho (up, down): 2.436E+02 0.000E+00 total cpu time spent up to now is 3570.7 secs total energy = -26387.12470969 Ry Harris-Foulkes estimate = -164310.72447323 Ry estimated scf accuracy < 1131487.18331707 Ry iteration # 46 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 15.2 negative rho (up, down): 1.747E+02 0.000E+00 total cpu time spent up to now is 3624.2 secs total energy = -22746.11189841 Ry Harris-Foulkes estimate = -139424.06516151 Ry estimated scf accuracy < 1228060.13692805 Ry iteration # 47 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 7.0 negative rho (up, down): 1.442E+02 0.000E+00 total cpu time spent up to now is 3664.1 secs total energy = -20709.83304926 Ry Harris-Foulkes estimate = -60124.64337589 Ry estimated scf accuracy < 1035192.80051958 Ry iteration # 48 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 7.1 negative rho (up, down): 1.582E+02 0.000E+00 total cpu time spent up to now is 3710.1 secs total energy = -19707.05661425 Ry Harris-Foulkes estimate = -22754.68230836 Ry estimated scf accuracy < 1039517.51861893 Ry iteration # 49 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 5.9 negative rho (up, down): 1.643E+02 0.000E+00 total cpu time spent up to now is 3744.1 secs total energy = -9705.52021524 Ry Harris-Foulkes estimate = -20947.62972240 Ry estimated scf accuracy < 1103088.54503409 Ry iteration # 50 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 6.4 negative rho (up, down): 4.899E+02 0.000E+00 total cpu time spent up to now is 3784.0 secs total energy = 121433.88490241 Ry Harris-Foulkes estimate = -30979.76846025 Ry estimated scf accuracy < 1134690.99360342 Ry iteration # 51 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 35.7 negative rho (up, down): 3.643E+02 0.000E+00 total cpu time spent up to now is 3931.5 secs total energy = -208462.35810168 Ry Harris-Foulkes estimate = -482862.95106047 Ry estimated scf accuracy < 1572052.52410611 Ry iteration # 52 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 16.1 negative rho (up, down): 3.645E+02 0.000E+00 total cpu time spent up to now is 4013.2 secs total energy = -213610.84872402 Ry Harris-Foulkes estimate = -257785.82685129 Ry estimated scf accuracy < 1235692.26763552 Ry iteration # 53 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 12.2 negative rho (up, down): 3.952E+02 0.000E+00 total cpu time spent up to now is 4082.3 secs total energy = -249587.78795220 Ry Harris-Foulkes estimate = -246652.97446402 Ry estimated scf accuracy < 1274257.01230165 Ry iteration # 54 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 19.2 negative rho (up, down): 8.658E+02 0.000E+00 total cpu time spent up to now is 4139.4 secs total energy = 388860.00244524 Ry Harris-Foulkes estimate = -253804.15330775 Ry estimated scf accuracy < 1193300.93063284 Ry iteration # 55 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 61.3 negative rho (up, down): 7.410E+02 0.000E+00 total cpu time spent up to now is 4476.1 secs total energy = -734554.50897100 Ry Harris-Foulkes estimate = -935448.90441801 Ry estimated scf accuracy < 1955028.98808453 Ry iteration # 56 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 36.4 negative rho (up, down): 1.060E+03 0.000E+00 total cpu time spent up to now is 4667.7 secs total energy =-1082344.51768581 Ry Harris-Foulkes estimate = -738238.14033985 Ry estimated scf accuracy < 1744669.90842659 Ry iteration # 57 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 46.2 negative rho (up, down): 4.977E+02 0.000E+00 total cpu time spent up to now is 4879.5 secs total energy = -380998.31396460 Ry Harris-Foulkes estimate =-1141025.59935122 Ry estimated scf accuracy < 2171808.83949949 Ry iteration # 58 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 21.5 negative rho (up, down): 2.556E+02 0.000E+00 total cpu time spent up to now is 4994.4 secs total energy = -111137.74091322 Ry Harris-Foulkes estimate = -387391.01968849 Ry estimated scf accuracy < 1445524.33887832 Ry iteration # 59 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 19.7 negative rho (up, down): 2.462E+02 0.000E+00 total cpu time spent up to now is 5109.5 secs total energy = -96374.73997715 Ry Harris-Foulkes estimate = -113063.59013437 Ry estimated scf accuracy < 1139246.50423191 Ry iteration # 60 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 15.5 negative rho (up, down): 1.982E+02 0.000E+00 total cpu time spent up to now is 5182.2 secs total energy = -5596.94205373 Ry Harris-Foulkes estimate = -109621.26397645 Ry estimated scf accuracy < 1187880.58567914 Ry iteration # 61 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 8.0 negative rho (up, down): 2.051E+02 0.000E+00 total cpu time spent up to now is 5225.2 secs total energy = 6836.53818343 Ry Harris-Foulkes estimate = -61865.80759533 Ry estimated scf accuracy < 1084273.54345649 Ry iteration # 62 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 19.4 negative rho (up, down): 3.342E+02 0.000E+00 total cpu time spent up to now is 5321.6 secs total energy = 117282.75194707 Ry Harris-Foulkes estimate = -106261.52340041 Ry estimated scf accuracy < 1158126.39150649 Ry iteration # 63 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 58.2 negative rho (up, down): 7.077E+02 0.000E+00 total cpu time spent up to now is 5669.6 secs total energy = -177590.63580865 Ry Harris-Foulkes estimate = -248928.02387087 Ry estimated scf accuracy < 1316742.49946952 Ry iteration # 64 ecut= 67.00 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: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 57.4 negative rho (up, down): 5.467E+02 0.000E+00 total cpu time spent up to now is 5944.2 secs total energy = -401230.56762592 Ry Harris-Foulkes estimate = -731472.10191101 Ry estimated scf accuracy < 1829752.33684817 Ry iteration # 65 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 38.6 negative rho (up, down): 2.290E+02 0.000E+00 total cpu time spent up to now is 6152.5 secs total energy = 101662.74062219 Ry Harris-Foulkes estimate = -484189.79725649 Ry estimated scf accuracy < 1517661.71364787 Ry iteration # 66 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 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: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 20.1 negative rho (up, down): 1.790E+02 0.000E+00 total cpu time spent up to now is 6269.4 secs total energy = 113141.20458656 Ry Harris-Foulkes estimate = -122813.08449696 Ry estimated scf accuracy < 1121982.66221863 Ry iteration # 67 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 19.1 negative rho (up, down): 2.268E+02 0.000E+00 total cpu time spent up to now is 6364.5 secs total energy = -148570.69931920 Ry Harris-Foulkes estimate = -137780.02335178 Ry estimated scf accuracy < 1172690.52528922 Ry iteration # 68 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 9.9 negative rho (up, down): 2.151E+02 0.000E+00 total cpu time spent up to now is 6399.3 secs total energy = 105978.83119620 Ry Harris-Foulkes estimate = -148616.05837330 Ry estimated scf accuracy < 1188279.61801665 Ry iteration # 69 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 19.6 negative rho (up, down): 7.896E+01 0.000E+00 total cpu time spent up to now is 6500.4 secs total energy = 32475.81843684 Ry Harris-Foulkes estimate = -116854.46101714 Ry estimated scf accuracy < 1167672.82377433 Ry iteration # 70 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 16.8 negative rho (up, down): 1.736E+02 0.000E+00 total cpu time spent up to now is 6578.0 secs total energy = -22385.12801955 Ry Harris-Foulkes estimate = -37144.40597384 Ry estimated scf accuracy < 1122307.18685775 Ry iteration # 71 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 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: 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: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 19.3 negative rho (up, down): 1.532E+02 0.000E+00 total cpu time spent up to now is 6648.0 secs total energy = -43235.26396872 Ry Harris-Foulkes estimate = -85083.51012070 Ry estimated scf accuracy < 1100306.08723657 Ry iteration # 72 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 6.7 negative rho (up, down): 2.047E+02 0.000E+00 total cpu time spent up to now is 6692.3 secs total energy = 46066.11559209 Ry Harris-Foulkes estimate = -43822.39538814 Ry estimated scf accuracy < 1068860.82130810 Ry iteration # 73 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 11.2 negative rho (up, down): 1.536E+02 0.000E+00 total cpu time spent up to now is 6759.5 secs total energy = 56681.45469150 Ry Harris-Foulkes estimate = -99121.71054382 Ry estimated scf accuracy < 1198344.52977485 Ry iteration # 74 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 14.7 negative rho (up, down): 1.529E+02 0.000E+00 total cpu time spent up to now is 6836.9 secs total energy = 25003.22494809 Ry Harris-Foulkes estimate = -85322.70716298 Ry estimated scf accuracy < 1107010.03217674 Ry iteration # 75 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 9.2 negative rho (up, down): 1.707E+02 0.000E+00 total cpu time spent up to now is 6900.9 secs total energy = -44729.06902076 Ry Harris-Foulkes estimate = -56107.96161288 Ry estimated scf accuracy < 974423.69449849 Ry iteration # 76 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 14.7 negative rho (up, down): 1.386E+02 0.000E+00 total cpu time spent up to now is 6980.5 secs total energy = -25357.24820956 Ry Harris-Foulkes estimate = -89715.56314330 Ry estimated scf accuracy < 1104357.18812558 Ry iteration # 77 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 5.0 negative rho (up, down): 3.009E+02 0.000E+00 total cpu time spent up to now is 7020.2 secs total energy = 8348.77544323 Ry Harris-Foulkes estimate = -28627.15307747 Ry estimated scf accuracy < 1089480.42455675 Ry iteration # 78 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 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 = 7.25E-03, avg # of iterations = 19.6 negative rho (up, down): 2.773E+02 0.000E+00 total cpu time spent up to now is 7136.6 secs total energy = -142804.58376358 Ry Harris-Foulkes estimate = -164638.13051305 Ry estimated scf accuracy < 1092650.98542321 Ry iteration # 79 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 10.2 negative rho (up, down): 2.508E+02 0.000E+00 total cpu time spent up to now is 7179.9 secs total energy = -91454.94632279 Ry Harris-Foulkes estimate = -143474.11272289 Ry estimated scf accuracy < 1074520.33972731 Ry iteration # 80 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 12.3 negative rho (up, down): 3.306E+02 0.000E+00 total cpu time spent up to now is 7249.3 secs total energy = -150029.12498882 Ry Harris-Foulkes estimate = -104826.17831090 Ry estimated scf accuracy < 1131201.58791690 Ry iteration # 81 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 14.3 negative rho (up, down): 2.086E+02 0.000E+00 total cpu time spent up to now is 7325.8 secs total energy = 48337.52143780 Ry Harris-Foulkes estimate = -168336.67790505 Ry estimated scf accuracy < 1172472.08563425 Ry iteration # 82 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 18.9 negative rho (up, down): 9.793E+01 0.000E+00 total cpu time spent up to now is 7442.8 secs total energy = -11692.27687074 Ry Harris-Foulkes estimate = -81376.14517546 Ry estimated scf accuracy < 1064731.09814880 Ry iteration # 83 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 15.6 negative rho (up, down): 1.218E+02 0.000E+00 total cpu time spent up to now is 7534.2 secs total energy = -14692.83419053 Ry Harris-Foulkes estimate = -31809.57129540 Ry estimated scf accuracy < 1016282.43398908 Ry iteration # 84 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 6.2 negative rho (up, down): 2.153E+02 0.000E+00 total cpu time spent up to now is 7575.9 secs total energy = 11770.38581478 Ry Harris-Foulkes estimate = -19433.44162713 Ry estimated scf accuracy < 1006114.20039180 Ry iteration # 85 ecut= 67.00 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: 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: 1 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: 1 eigenvalues not converged 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: 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: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 20.0 negative rho (up, down): 1.587E+02 0.000E+00 total cpu time spent up to now is 7656.1 secs total energy = -15347.82672940 Ry Harris-Foulkes estimate = -94667.22278686 Ry estimated scf accuracy < 1063520.04917867 Ry iteration # 86 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 16.4 negative rho (up, down): 1.380E+02 0.000E+00 total cpu time spent up to now is 7742.0 secs total energy = -16769.17308226 Ry Harris-Foulkes estimate = -58956.76939275 Ry estimated scf accuracy < 1034977.73997436 Ry iteration # 87 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 11.1 negative rho (up, down): 1.691E+02 0.000E+00 total cpu time spent up to now is 7803.7 secs total energy = -39034.82054925 Ry Harris-Foulkes estimate = -34272.86600388 Ry estimated scf accuracy < 1029662.43923769 Ry iteration # 88 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 16.7 negative rho (up, down): 1.414E+02 0.000E+00 total cpu time spent up to now is 7858.7 secs total energy = 14824.92579177 Ry Harris-Foulkes estimate = -64832.10643996 Ry estimated scf accuracy < 1132188.33208357 Ry iteration # 89 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 15.7 negative rho (up, down): 1.150E+02 0.000E+00 total cpu time spent up to now is 7945.0 secs total energy = -22302.63038517 Ry Harris-Foulkes estimate = -24584.17924284 Ry estimated scf accuracy < 1035546.46555114 Ry iteration # 90 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 10.0 negative rho (up, down): 1.295E+02 0.000E+00 total cpu time spent up to now is 8011.6 secs total energy = -17807.70824299 Ry Harris-Foulkes estimate = -29798.94448513 Ry estimated scf accuracy < 945164.27032551 Ry iteration # 91 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 6.7 negative rho (up, down): 1.376E+02 0.000E+00 total cpu time spent up to now is 8050.4 secs total energy = -10908.45596762 Ry Harris-Foulkes estimate = -25670.92653044 Ry estimated scf accuracy < 1091722.06248877 Ry iteration # 92 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 8.4 negative rho (up, down): 2.341E+02 0.000E+00 total cpu time spent up to now is 8100.8 secs total energy = 68419.01994578 Ry Harris-Foulkes estimate = -22734.47994131 Ry estimated scf accuracy < 1116652.86384388 Ry iteration # 93 ecut= 67.00 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged 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: 4 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: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 20.6 negative rho (up, down): 2.679E+02 0.000E+00 total cpu time spent up to now is 8218.9 secs total energy = -82610.94381325 Ry Harris-Foulkes estimate = -124560.00062899 Ry estimated scf accuracy < 1051450.22985517 Ry iteration # 94 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 29.1 negative rho (up, down): 1.267E+02 0.000E+00 total cpu time spent up to now is 8341.9 secs total energy = -16892.57514741 Ry Harris-Foulkes estimate = -202148.67002075 Ry estimated scf accuracy < 1252410.56439404 Ry iteration # 95 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 9.0 negative rho (up, down): 2.591E+02 0.000E+00 total cpu time spent up to now is 8407.3 secs total energy = 69184.80977415 Ry Harris-Foulkes estimate = -21658.58142795 Ry estimated scf accuracy < 1032660.23261102 Ry iteration # 96 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 29.7 negative rho (up, down): 2.012E+02 0.000E+00 total cpu time spent up to now is 8543.1 secs total energy = -39145.87275193 Ry Harris-Foulkes estimate = -158731.52424026 Ry estimated scf accuracy < 2139551.44383774 Ry iteration # 97 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 13.7 negative rho (up, down): 3.947E+02 0.000E+00 total cpu time spent up to now is 8618.5 secs total energy = 46775.96005511 Ry Harris-Foulkes estimate = -118640.04173119 Ry estimated scf accuracy < 1165730.53073772 Ry iteration # 98 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-03, avg # of iterations = 38.7 negative rho (up, down): 1.672E+02 0.000E+00 total cpu time spent up to now is 8842.4 secs total energy = -17702.04011495 Ry Harris-Foulkes estimate = -301711.93037220 Ry estimated scf accuracy < 1418452.94127382 Ry iteration # 99 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 8.6 negative rho (up, down): 1.986E+02 0.000E+00 total cpu time spent up to now is 8892.1 secs total energy = -31708.78081426 Ry Harris-Foulkes estimate = -78177.42212510 Ry estimated scf accuracy < 1176150.87425168 Ry iteration #100 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 13.5 negative rho (up, down): 2.095E+02 0.000E+00 total cpu time spent up to now is 8940.4 secs total energy = -19258.32688082 Ry Harris-Foulkes estimate = -98997.29078161 Ry estimated scf accuracy < 1197526.26027988 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Na2WO4.save init_run : 16.61s CPU 8.75s WALL ( 1 calls) electrons : 10392.54s CPU 8929.51s WALL ( 1 calls) Called by init_run: wfcinit : 15.45s CPU 8.06s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 9793.76s CPU 8611.56s WALL ( 100 calls) sum_band : 574.68s CPU 304.26s WALL ( 100 calls) v_of_rho : 2.09s CPU 1.12s WALL ( 101 calls) v_h : 0.13s CPU 0.08s WALL ( 101 calls) v_xc : 1.96s CPU 1.03s WALL ( 101 calls) newd : 18.88s CPU 10.83s WALL ( 101 calls) mix_rho : 1.70s CPU 0.88s WALL ( 100 calls) Called by c_bands: init_us_2 : 7.36s CPU 3.93s WALL ( 7839 calls) cegterg : 9731.64s CPU 8578.91s WALL ( 4824 calls) Called by sum_band: sum_band:bec : 51.72s CPU 26.36s WALL ( 3900 calls) addusdens : 8.61s CPU 5.79s WALL ( 100 calls) Called by *egterg: h_psi : 4887.26s CPU 3975.90s WALL ( 71647 calls) s_psi : 279.03s CPU 230.82s WALL ( 71647 calls) g_psi : 10.11s CPU 9.43s WALL ( 66784 calls) cdiaghg : 3126.56s CPU 3043.67s WALL ( 71608 calls) cegterg:over : 576.60s CPU 552.54s WALL ( 66784 calls) cegterg:upda : 423.21s CPU 389.94s WALL ( 66784 calls) cegterg:last : 247.68s CPU 246.51s WALL ( 13445 calls) cdiaghg:chol : 146.64s CPU 146.78s WALL ( 71608 calls) cdiaghg:inve : 114.30s CPU 112.27s WALL ( 71608 calls) cdiaghg:para : 228.69s CPU 230.14s WALL ( 143216 calls) Called by h_psi: h_psi:vloc : 4215.86s CPU 3412.24s WALL ( 71647 calls) h_psi:vnl : 659.30s CPU 553.59s WALL ( 71647 calls) add_vuspsi : 323.23s CPU 266.71s WALL ( 71647 calls) General routines calbec : 408.72s CPU 323.96s WALL ( 75547 calls) fft : 5.59s CPU 2.93s WALL ( 3123 calls) ffts : 0.59s CPU 0.33s WALL ( 804 calls) fftw : 4379.22s CPU 3424.63s WALL (20475360 calls) interpolate : 1.88s CPU 1.01s WALL ( 804 calls) davcio : 0.04s CPU 0.47s WALL ( 57 calls) Parallel routines fft_scatter : 3095.67s CPU 2628.13s WALL (20479287 calls) PWSCF : 2h53m CPU 2h29m WALL This run was terminated on: 19:41:59 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=