Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 1:22 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 22 6 1350 637 102 Max 37 23 7 1355 652 107 Sum 1311 797 231 48689 23171 3717 bravais-lattice index = 14 lattice parameter (alat) = 5.2156 a.u. unit-cell volume = 398.9295 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 57.0000 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)= 5.215644 celldm(2)= 1.613043 celldm(3)= 1.743116 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.613043 0.000000 ) a(3) = ( 0.000000 0.000000 1.743116 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.619946 -0.000000 ) b(3) = ( 0.000000 0.000000 0.573685 ) PseudoPot. # 1 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. # 2 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 W 14.00 183.84000 W( 1.00) Ir 17.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8065217 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8065217 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8065217 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8065217 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1147371), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2294741), wk = 0.0088889 k( 4) = ( 0.0000000 0.1239892 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1239892 0.1147371), wk = 0.0177778 k( 6) = ( 0.0000000 0.1239892 0.2294741), wk = 0.0177778 k( 7) = ( 0.0000000 0.2479784 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2479784 0.1147371), wk = 0.0177778 k( 9) = ( 0.0000000 0.2479784 0.2294741), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1147371), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2294741), wk = 0.0177778 k( 13) = ( 0.1111111 0.1239892 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1239892 0.1147371), wk = 0.0355556 k( 15) = ( 0.1111111 0.1239892 0.2294741), wk = 0.0355556 k( 16) = ( 0.1111111 0.2479784 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2479784 0.1147371), wk = 0.0355556 k( 18) = ( 0.1111111 0.2479784 0.2294741), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1147371), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2294741), wk = 0.0177778 k( 22) = ( 0.2222222 0.1239892 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1239892 0.1147371), wk = 0.0355556 k( 24) = ( 0.2222222 0.1239892 0.2294741), wk = 0.0355556 k( 25) = ( 0.2222222 0.2479784 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2479784 0.1147371), wk = 0.0355556 k( 27) = ( 0.2222222 0.2479784 0.2294741), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1147371), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2294741), wk = 0.0177778 k( 31) = ( 0.3333333 0.1239892 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1239892 0.1147371), wk = 0.0355556 k( 33) = ( 0.3333333 0.1239892 0.2294741), wk = 0.0355556 k( 34) = ( 0.3333333 0.2479784 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2479784 0.1147371), wk = 0.0355556 k( 36) = ( 0.3333333 0.2479784 0.2294741), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1147371), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2294741), wk = 0.0177778 k( 40) = ( 0.4444444 0.1239892 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1239892 0.1147371), wk = 0.0355556 k( 42) = ( 0.4444444 0.1239892 0.2294741), wk = 0.0355556 k( 43) = ( 0.4444444 0.2479784 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2479784 0.1147371), wk = 0.0355556 k( 45) = ( 0.4444444 0.2479784 0.2294741), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 48689 G-vectors FFT dimensions: ( 36, 54, 60) Smooth grid: 23171 G-vectors FFT dimensions: ( 25, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 166, 74) NL pseudopotentials 0.17 Mb ( 83, 136) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1354) G-vector shells 0.01 Mb ( 695) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 166, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.31 Mb ( 136, 2, 74) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 61.99855, renormalised to 62.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 31.2 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 2.1 negative rho (up, down): 4.858E-04 0.000E+00 total cpu time spent up to now is 13.6 secs total energy = -767.11511252 Ry Harris-Foulkes estimate = -767.23094477 Ry estimated scf accuracy < 0.18937295 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 2.5 negative rho (up, down): 6.663E-02 0.000E+00 total cpu time spent up to now is 19.7 secs total energy = -767.15233004 Ry Harris-Foulkes estimate = -767.18524647 Ry estimated scf accuracy < 0.81777085 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 4.2 negative rho (up, down): 2.082E+02 0.000E+00 total cpu time spent up to now is 27.9 secs total energy = -532.20483619 Ry Harris-Foulkes estimate = -770.20211989 Ry estimated scf accuracy < 165585.83134648 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.5 negative rho (up, down): 2.974E+02 0.000E+00 total cpu time spent up to now is 38.9 secs total energy = -335.31599674 Ry Harris-Foulkes estimate = -951.92137649 Ry estimated scf accuracy < 473790.13469019 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.2 negative rho (up, down): 3.747E+02 0.000E+00 total cpu time spent up to now is 49.3 secs total energy = -111.85002794 Ry Harris-Foulkes estimate = -1015.16246436 Ry estimated scf accuracy < 704594.28075235 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 7.0 negative rho (up, down): 4.037E+02 0.000E+00 total cpu time spent up to now is 60.1 secs total energy = 84.89254180 Ry Harris-Foulkes estimate = -1259.23920112 Ry estimated scf accuracy < 955609.18766470 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.2 negative rho (up, down): 3.946E+02 0.000E+00 total cpu time spent up to now is 70.6 secs total energy = 11.60431987 Ry Harris-Foulkes estimate = -1312.84686796 Ry estimated scf accuracy < 959475.75851576 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.957E+02 0.000E+00 total cpu time spent up to now is 79.9 secs total energy = 64.64761956 Ry Harris-Foulkes estimate = -1247.58897291 Ry estimated scf accuracy < 954414.71248602 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.960E+02 0.000E+00 total cpu time spent up to now is 89.0 secs total energy = 28.06853413 Ry Harris-Foulkes estimate = -1289.57458949 Ry estimated scf accuracy < 957518.67079319 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.958E+02 0.000E+00 total cpu time spent up to now is 98.2 secs total energy = 57.21738346 Ry Harris-Foulkes estimate = -1267.74031499 Ry estimated scf accuracy < 956049.58995210 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.3 negative rho (up, down): 3.962E+02 0.000E+00 total cpu time spent up to now is 107.7 secs total energy = 83.48562607 Ry Harris-Foulkes estimate = -1280.57237979 Ry estimated scf accuracy < 957725.84215214 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.959E+02 0.000E+00 total cpu time spent up to now is 118.6 secs total energy = -196.21737437 Ry Harris-Foulkes estimate = -1319.08019703 Ry estimated scf accuracy < 955761.30022997 Ry iteration # 13 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 8.9 negative rho (up, down): 3.188E+02 0.000E+00 total cpu time spent up to now is 133.2 secs total energy = -336.33848756 Ry Harris-Foulkes estimate = -1221.24002442 Ry estimated scf accuracy < 485578.76073266 Ry iteration # 14 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 7.2 negative rho (up, down): 4.999E+02 0.000E+00 total cpu time spent up to now is 144.9 secs total energy = 251.51501783 Ry Harris-Foulkes estimate = -1255.92480607 Ry estimated scf accuracy < 947914.28919634 Ry iteration # 15 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 7.5 negative rho (up, down): 3.703E+02 0.000E+00 total cpu time spent up to now is 156.8 secs total energy = 65.60433136 Ry Harris-Foulkes estimate = -1508.26724779 Ry estimated scf accuracy < 964815.04820383 Ry iteration # 16 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.946E+02 0.000E+00 total cpu time spent up to now is 167.0 secs total energy = -203.83854528 Ry Harris-Foulkes estimate = -1286.60650155 Ry estimated scf accuracy < 906729.70946780 Ry iteration # 17 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.7 negative rho (up, down): 3.766E+02 0.000E+00 total cpu time spent up to now is 177.2 secs total energy = -52.40016341 Ry Harris-Foulkes estimate = -1042.29247779 Ry estimated scf accuracy < 867925.91842862 Ry iteration # 18 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.7 negative rho (up, down): 4.041E+02 0.000E+00 total cpu time spent up to now is 187.1 secs total energy = -32.25090384 Ry Harris-Foulkes estimate = -1221.15265556 Ry estimated scf accuracy < 940383.67243308 Ry iteration # 19 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.5 negative rho (up, down): 3.915E+02 0.000E+00 total cpu time spent up to now is 197.5 secs total energy = -106.60516599 Ry Harris-Foulkes estimate = -1174.31902251 Ry estimated scf accuracy < 944456.87183470 Ry iteration # 20 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 3.826E+02 0.000E+00 total cpu time spent up to now is 208.3 secs total energy = -235.45976799 Ry Harris-Foulkes estimate = -1129.00275862 Ry estimated scf accuracy < 887553.01596016 Ry iteration # 21 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.801E+02 0.000E+00 total cpu time spent up to now is 219.0 secs total energy = -130.41665868 Ry Harris-Foulkes estimate = -1010.33788309 Ry estimated scf accuracy < 868041.38416601 Ry iteration # 22 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.3 negative rho (up, down): 4.006E+02 0.000E+00 total cpu time spent up to now is 230.0 secs total energy = 17.63462354 Ry Harris-Foulkes estimate = -1129.37265997 Ry estimated scf accuracy < 936409.29715701 Ry iteration # 23 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.8 negative rho (up, down): 3.937E+02 0.000E+00 total cpu time spent up to now is 241.5 secs total energy = -98.19325852 Ry Harris-Foulkes estimate = -1226.14536552 Ry estimated scf accuracy < 950540.88180852 Ry iteration # 24 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 3.815E+02 0.000E+00 total cpu time spent up to now is 251.9 secs total energy = -216.42769305 Ry Harris-Foulkes estimate = -1135.97741660 Ry estimated scf accuracy < 886462.69022183 Ry iteration # 25 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.832E+02 0.000E+00 total cpu time spent up to now is 262.7 secs total energy = -241.65042711 Ry Harris-Foulkes estimate = -1030.92869217 Ry estimated scf accuracy < 878168.50153454 Ry iteration # 26 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.924E+02 0.000E+00 total cpu time spent up to now is 273.6 secs total energy = -8.84112635 Ry Harris-Foulkes estimate = -1000.34974346 Ry estimated scf accuracy < 916167.72323741 Ry iteration # 27 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.2 negative rho (up, down): 3.946E+02 0.000E+00 total cpu time spent up to now is 284.6 secs total energy = -66.84816441 Ry Harris-Foulkes estimate = -1208.57360638 Ry estimated scf accuracy < 946679.89317420 Ry iteration # 28 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 3.796E+02 0.000E+00 total cpu time spent up to now is 295.3 secs total energy = -188.37187678 Ry Harris-Foulkes estimate = -1179.86611016 Ry estimated scf accuracy < 877395.46565335 Ry iteration # 29 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.959E+02 0.000E+00 total cpu time spent up to now is 306.0 secs total energy = -67.87880203 Ry Harris-Foulkes estimate = -1032.80167921 Ry estimated scf accuracy < 927408.38503003 Ry iteration # 30 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 3.793E+02 0.000E+00 total cpu time spent up to now is 316.9 secs total energy = -244.50044906 Ry Harris-Foulkes estimate = -1183.49314985 Ry estimated scf accuracy < 877488.32069871 Ry iteration # 31 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.828E+02 0.000E+00 total cpu time spent up to now is 327.8 secs total energy = -238.58054945 Ry Harris-Foulkes estimate = -1004.72505410 Ry estimated scf accuracy < 870780.51617257 Ry iteration # 32 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.934E+02 0.000E+00 total cpu time spent up to now is 338.7 secs total energy = -52.48805331 Ry Harris-Foulkes estimate = -1007.34036800 Ry estimated scf accuracy < 917708.49059315 Ry iteration # 33 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.906E+02 0.000E+00 total cpu time spent up to now is 349.5 secs total energy = -92.59907891 Ry Harris-Foulkes estimate = -1167.98664802 Ry estimated scf accuracy < 932463.84828812 Ry iteration # 34 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.829E+02 0.000E+00 total cpu time spent up to now is 359.8 secs total energy = -178.02113891 Ry Harris-Foulkes estimate = -1164.38725068 Ry estimated scf accuracy < 881096.35319711 Ry iteration # 35 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.948E+02 0.000E+00 total cpu time spent up to now is 370.8 secs total energy = -87.84371687 Ry Harris-Foulkes estimate = -1053.34363218 Ry estimated scf accuracy < 923745.57221557 Ry iteration # 36 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.2 negative rho (up, down): 3.850E+02 0.000E+00 total cpu time spent up to now is 381.9 secs total energy = -180.29189294 Ry Harris-Foulkes estimate = -1166.70703763 Ry estimated scf accuracy < 893983.78083179 Ry iteration # 37 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.833E+02 0.000E+00 total cpu time spent up to now is 392.8 secs total energy = -231.32251602 Ry Harris-Foulkes estimate = -1072.24298571 Ry estimated scf accuracy < 879360.22432835 Ry iteration # 38 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.934E+02 0.000E+00 total cpu time spent up to now is 403.7 secs total energy = -1.87915631 Ry Harris-Foulkes estimate = -1008.66463794 Ry estimated scf accuracy < 919876.46854662 Ry iteration # 39 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 3.934E+02 0.000E+00 total cpu time spent up to now is 414.5 secs total energy = -83.76103884 Ry Harris-Foulkes estimate = -1214.53073038 Ry estimated scf accuracy < 944056.07659419 Ry iteration # 40 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.802E+02 0.000E+00 total cpu time spent up to now is 424.8 secs total energy = -193.75264748 Ry Harris-Foulkes estimate = -1164.85250925 Ry estimated scf accuracy < 877420.20221274 Ry iteration # 41 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.935E+02 0.000E+00 total cpu time spent up to now is 435.5 secs total energy = -93.39486047 Ry Harris-Foulkes estimate = -1042.66051339 Ry estimated scf accuracy < 915130.38100646 Ry iteration # 42 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 3.902E+02 0.000E+00 total cpu time spent up to now is 446.4 secs total energy = -119.80799842 Ry Harris-Foulkes estimate = -1159.40892551 Ry estimated scf accuracy < 912978.65284394 Ry iteration # 43 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 3.890E+02 0.000E+00 total cpu time spent up to now is 457.4 secs total energy = -97.09929293 Ry Harris-Foulkes estimate = -1113.21457092 Ry estimated scf accuracy < 913402.45406463 Ry iteration # 44 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.6 negative rho (up, down): 3.948E+02 0.000E+00 total cpu time spent up to now is 469.0 secs total energy = -51.46974193 Ry Harris-Foulkes estimate = -1149.88696363 Ry estimated scf accuracy < 926803.43363360 Ry iteration # 45 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.6 negative rho (up, down): 3.932E+02 0.000E+00 total cpu time spent up to now is 480.4 secs total energy = -72.29514149 Ry Harris-Foulkes estimate = -1164.27676526 Ry estimated scf accuracy < 939497.32931664 Ry iteration # 46 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.3 negative rho (up, down): 3.826E+02 0.000E+00 total cpu time spent up to now is 491.3 secs total energy = -198.19696013 Ry Harris-Foulkes estimate = -1177.91653908 Ry estimated scf accuracy < 884499.97656253 Ry iteration # 47 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.896E+02 0.000E+00 total cpu time spent up to now is 502.2 secs total energy = -68.54278686 Ry Harris-Foulkes estimate = -1043.15071087 Ry estimated scf accuracy < 901836.52829972 Ry iteration # 48 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.966E+02 0.000E+00 total cpu time spent up to now is 513.1 secs total energy = -108.64096978 Ry Harris-Foulkes estimate = -1186.09659951 Ry estimated scf accuracy < 932854.92295625 Ry iteration # 49 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.2 negative rho (up, down): 3.878E+02 0.000E+00 total cpu time spent up to now is 524.1 secs total energy = -77.67858425 Ry Harris-Foulkes estimate = -1108.59045523 Ry estimated scf accuracy < 921020.76616061 Ry iteration # 50 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.5 negative rho (up, down): 3.906E+02 0.000E+00 total cpu time spent up to now is 535.2 secs total energy = -192.97966874 Ry Harris-Foulkes estimate = -1176.06950872 Ry estimated scf accuracy < 907587.85378364 Ry iteration # 51 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.749E+02 0.000E+00 total cpu time spent up to now is 546.1 secs total energy = -91.79889806 Ry Harris-Foulkes estimate = -1058.04544915 Ry estimated scf accuracy < 856077.30461286 Ry iteration # 52 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.5 negative rho (up, down): 4.048E+02 0.000E+00 total cpu time spent up to now is 557.5 secs total energy = -77.04881752 Ry Harris-Foulkes estimate = -1184.17985327 Ry estimated scf accuracy < 938159.23587446 Ry iteration # 53 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.5 negative rho (up, down): 3.875E+02 0.000E+00 total cpu time spent up to now is 568.8 secs total energy = -88.59245262 Ry Harris-Foulkes estimate = -1138.40071750 Ry estimated scf accuracy < 928543.85199172 Ry iteration # 54 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.4 negative rho (up, down): 3.882E+02 0.000E+00 total cpu time spent up to now is 579.8 secs total energy = -269.22932160 Ry Harris-Foulkes estimate = -1162.41737274 Ry estimated scf accuracy < 897901.44250014 Ry iteration # 55 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 6.0 negative rho (up, down): 3.130E+02 0.000E+00 total cpu time spent up to now is 590.2 secs total energy = -56.26673732 Ry Harris-Foulkes estimate = -1016.92893880 Ry estimated scf accuracy < 606183.72308240 Ry iteration # 56 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 6.9 negative rho (up, down): 3.822E+02 0.000E+00 total cpu time spent up to now is 601.7 secs total energy = -195.60641129 Ry Harris-Foulkes estimate = -1229.00449675 Ry estimated scf accuracy < 801237.20137816 Ry iteration # 57 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 6.0 negative rho (up, down): 3.785E+02 0.000E+00 total cpu time spent up to now is 611.9 secs total energy = -124.14956043 Ry Harris-Foulkes estimate = -1026.26971900 Ry estimated scf accuracy < 888746.46410325 Ry iteration # 58 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.809E+02 0.000E+00 total cpu time spent up to now is 621.4 secs total energy = -310.98308670 Ry Harris-Foulkes estimate = -1170.01632695 Ry estimated scf accuracy < 860239.93029064 Ry iteration # 59 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 3.713E+02 0.000E+00 total cpu time spent up to now is 632.0 secs total energy = -60.02900587 Ry Harris-Foulkes estimate = -946.87618732 Ry estimated scf accuracy < 823598.28697826 Ry iteration # 60 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.3 negative rho (up, down): 4.063E+02 0.000E+00 total cpu time spent up to now is 642.5 secs total energy = -202.34073098 Ry Harris-Foulkes estimate = -1259.88628355 Ry estimated scf accuracy < 927919.65391038 Ry iteration # 61 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.332E+02 0.000E+00 total cpu time spent up to now is 652.7 secs total energy = -83.13508163 Ry Harris-Foulkes estimate = -1074.50555689 Ry estimated scf accuracy < 705248.19504137 Ry iteration # 62 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 6.2 negative rho (up, down): 4.277E+02 0.000E+00 total cpu time spent up to now is 662.8 secs total energy = 86.41475905 Ry Harris-Foulkes estimate = -1251.24925070 Ry estimated scf accuracy < 954265.40879483 Ry iteration # 63 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 6.0 negative rho (up, down): 3.854E+02 0.000E+00 total cpu time spent up to now is 673.0 secs total energy = -58.35589147 Ry Harris-Foulkes estimate = -1291.98529938 Ry estimated scf accuracy < 950575.42652459 Ry iteration # 64 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.834E+02 0.000E+00 total cpu time spent up to now is 683.4 secs total energy = -273.45032400 Ry Harris-Foulkes estimate = -1183.49615461 Ry estimated scf accuracy < 880015.69605234 Ry iteration # 65 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.713E+02 0.000E+00 total cpu time spent up to now is 694.1 secs total energy = -59.65891350 Ry Harris-Foulkes estimate = -983.35700814 Ry estimated scf accuracy < 829994.97786936 Ry iteration # 66 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.2 negative rho (up, down): 4.057E+02 0.000E+00 total cpu time spent up to now is 704.9 secs total energy = -144.38865660 Ry Harris-Foulkes estimate = -1261.03673778 Ry estimated scf accuracy < 924584.26171404 Ry iteration # 67 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.8 negative rho (up, down): 3.765E+02 0.000E+00 total cpu time spent up to now is 715.0 secs total energy = -103.96291106 Ry Harris-Foulkes estimate = -1101.35333802 Ry estimated scf accuracy < 875159.79600304 Ry iteration # 68 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.2 negative rho (up, down): 4.028E+02 0.000E+00 total cpu time spent up to now is 726.1 secs total energy = -81.29733338 Ry Harris-Foulkes estimate = -1160.69164756 Ry estimated scf accuracy < 933346.94335626 Ry iteration # 69 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.5 negative rho (up, down): 3.880E+02 0.000E+00 total cpu time spent up to now is 737.3 secs total energy = -81.08522976 Ry Harris-Foulkes estimate = -1137.40844106 Ry estimated scf accuracy < 927270.09418385 Ry iteration # 70 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.5 negative rho (up, down): 3.885E+02 0.000E+00 total cpu time spent up to now is 748.5 secs total energy = -232.34001829 Ry Harris-Foulkes estimate = -1171.98037764 Ry estimated scf accuracy < 898643.48820946 Ry iteration # 71 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.8 negative rho (up, down): 3.586E+02 0.000E+00 total cpu time spent up to now is 758.6 secs total energy = -93.63984827 Ry Harris-Foulkes estimate = -1038.47554305 Ry estimated scf accuracy < 786972.17964064 Ry iteration # 72 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 4.091E+02 0.000E+00 total cpu time spent up to now is 769.2 secs total energy = 28.05142727 Ry Harris-Foulkes estimate = -1175.95847692 Ry estimated scf accuracy < 943029.99276582 Ry iteration # 73 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.7 negative rho (up, down): 3.888E+02 0.000E+00 total cpu time spent up to now is 780.3 secs total energy = -51.21054566 Ry Harris-Foulkes estimate = -1228.87568428 Ry estimated scf accuracy < 947300.85799965 Ry iteration # 74 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.3 negative rho (up, down): 3.850E+02 0.000E+00 total cpu time spent up to now is 790.5 secs total energy = -225.74019362 Ry Harris-Foulkes estimate = -1188.51242845 Ry estimated scf accuracy < 894323.64690037 Ry iteration # 75 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.749E+02 0.000E+00 total cpu time spent up to now is 801.3 secs total energy = -129.26064968 Ry Harris-Foulkes estimate = -1027.96758965 Ry estimated scf accuracy < 850182.99548605 Ry iteration # 76 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.2 negative rho (up, down): 4.035E+02 0.000E+00 total cpu time spent up to now is 812.4 secs total energy = -78.91392834 Ry Harris-Foulkes estimate = -1147.68469793 Ry estimated scf accuracy < 932186.68359077 Ry iteration # 77 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.6 negative rho (up, down): 3.874E+02 0.000E+00 total cpu time spent up to now is 823.6 secs total energy = -59.07283838 Ry Harris-Foulkes estimate = -1142.09321406 Ry estimated scf accuracy < 925447.24578770 Ry iteration # 78 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.8 negative rho (up, down): 3.890E+02 0.000E+00 total cpu time spent up to now is 835.3 secs total energy = -222.44748156 Ry Harris-Foulkes estimate = -1199.61623919 Ry estimated scf accuracy < 898017.61202054 Ry iteration # 79 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.728E+02 0.000E+00 total cpu time spent up to now is 845.9 secs total energy = -98.99467794 Ry Harris-Foulkes estimate = -1034.14975506 Ry estimated scf accuracy < 842067.55902718 Ry iteration # 80 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.2 negative rho (up, down): 4.043E+02 0.000E+00 total cpu time spent up to now is 856.7 secs total energy = -132.60122931 Ry Harris-Foulkes estimate = -1203.43279968 Ry estimated scf accuracy < 922727.35842882 Ry iteration # 81 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.5 negative rho (up, down): 3.777E+02 0.000E+00 total cpu time spent up to now is 866.9 secs total energy = -151.65895356 Ry Harris-Foulkes estimate = -1113.44646364 Ry estimated scf accuracy < 879292.26526619 Ry iteration # 82 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.998E+02 0.000E+00 total cpu time spent up to now is 877.7 secs total energy = -79.97956458 Ry Harris-Foulkes estimate = -1108.42538331 Ry estimated scf accuracy < 923464.01655539 Ry iteration # 83 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.8 negative rho (up, down): 3.888E+02 0.000E+00 total cpu time spent up to now is 889.1 secs total energy = -58.80674562 Ry Harris-Foulkes estimate = -1145.52559187 Ry estimated scf accuracy < 925865.66388035 Ry iteration # 84 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.6 negative rho (up, down): 3.884E+02 0.000E+00 total cpu time spent up to now is 901.1 secs total energy = -206.57192624 Ry Harris-Foulkes estimate = -1200.57170693 Ry estimated scf accuracy < 897058.74084228 Ry iteration # 85 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.781E+02 0.000E+00 total cpu time spent up to now is 911.7 secs total energy = -158.39129063 Ry Harris-Foulkes estimate = -1046.80117624 Ry estimated scf accuracy < 862076.27390467 Ry iteration # 86 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.999E+02 0.000E+00 total cpu time spent up to now is 922.5 secs total energy = -72.95162558 Ry Harris-Foulkes estimate = -1114.54536495 Ry estimated scf accuracy < 920767.52441959 Ry iteration # 87 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.5 negative rho (up, down): 3.886E+02 0.000E+00 total cpu time spent up to now is 933.6 secs total energy = -93.02201361 Ry Harris-Foulkes estimate = -1157.80904443 Ry estimated scf accuracy < 922850.36854161 Ry iteration # 88 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.7 negative rho (up, down): 3.877E+02 0.000E+00 total cpu time spent up to now is 945.4 secs total energy = -234.79940570 Ry Harris-Foulkes estimate = -1167.62368049 Ry estimated scf accuracy < 891805.84790957 Ry iteration # 89 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.835E+02 0.000E+00 total cpu time spent up to now is 956.2 secs total energy = -99.38844603 Ry Harris-Foulkes estimate = -1003.93750121 Ry estimated scf accuracy < 884105.35663039 Ry iteration # 90 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.6 negative rho (up, down): 3.930E+02 0.000E+00 total cpu time spent up to now is 967.8 secs total energy = -143.36794677 Ry Harris-Foulkes estimate = -1182.69510059 Ry estimated scf accuracy < 900882.14449982 Ry iteration # 91 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 3.900E+02 0.000E+00 total cpu time spent up to now is 978.3 secs total energy = -66.58714719 Ry Harris-Foulkes estimate = -1095.02923034 Ry estimated scf accuracy < 914315.51315307 Ry iteration # 92 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.9 negative rho (up, down): 3.898E+02 0.000E+00 total cpu time spent up to now is 990.3 secs total energy = -161.70714644 Ry Harris-Foulkes estimate = -1200.84858279 Ry estimated scf accuracy < 899917.62781441 Ry iteration # 93 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.874E+02 0.000E+00 total cpu time spent up to now is 1001.0 secs total energy = -81.10992310 Ry Harris-Foulkes estimate = -1081.38070922 Ry estimated scf accuracy < 900438.06850065 Ry iteration # 94 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.7 negative rho (up, down): 3.901E+02 0.000E+00 total cpu time spent up to now is 1012.8 secs total energy = -87.05951002 Ry Harris-Foulkes estimate = -1200.73958449 Ry estimated scf accuracy < 892489.01332931 Ry iteration # 95 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.9 negative rho (up, down): 3.978E+02 0.000E+00 total cpu time spent up to now is 1024.5 secs total energy = 54.74283692 Ry Harris-Foulkes estimate = -1137.89206157 Ry estimated scf accuracy < 942774.47127917 Ry iteration # 96 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 6.0 negative rho (up, down): 3.860E+02 0.000E+00 total cpu time spent up to now is 1036.5 secs total energy = -131.08388939 Ry Harris-Foulkes estimate = -1301.11847262 Ry estimated scf accuracy < 904404.23250320 Ry iteration # 97 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.4 negative rho (up, down): 3.832E+02 0.000E+00 total cpu time spent up to now is 1047.9 secs total energy = -174.66103772 Ry Harris-Foulkes estimate = -1125.98155997 Ry estimated scf accuracy < 880640.43452762 Ry iteration # 98 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.1 negative rho (up, down): 3.976E+02 0.000E+00 total cpu time spent up to now is 1059.0 secs total energy = 20.64335081 Ry Harris-Foulkes estimate = -1068.97906327 Ry estimated scf accuracy < 931815.99149919 Ry iteration # 99 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.3 negative rho (up, down): 3.915E+02 0.000E+00 total cpu time spent up to now is 1070.2 secs total energy = -56.64723807 Ry Harris-Foulkes estimate = -1235.59747378 Ry estimated scf accuracy < 940106.61651352 Ry iteration #100 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.0 negative rho (up, down): 3.818E+02 0.000E+00 total cpu time spent up to now is 1080.6 secs total energy = -279.47569190 Ry Harris-Foulkes estimate = -1201.69378112 Ry estimated scf accuracy < 876875.81021324 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file IrW.save init_run : 1.96s CPU 2.04s WALL ( 1 calls) electrons : 1059.32s CPU 1076.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.80s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 974.39s CPU 990.25s WALL ( 101 calls) sum_band : 77.77s CPU 78.97s WALL ( 101 calls) v_of_rho : 0.30s CPU 0.28s WALL ( 101 calls) v_h : 0.02s CPU 0.02s WALL ( 101 calls) v_xc : 0.28s CPU 0.26s WALL ( 101 calls) newd : 6.54s CPU 6.54s WALL ( 101 calls) mix_rho : 0.22s CPU 0.23s WALL ( 101 calls) Called by c_bands: init_us_2 : 1.09s CPU 1.03s WALL ( 9135 calls) cegterg : 958.48s CPU 972.43s WALL ( 4545 calls) Called by sum_band: sum_band:bec : 20.05s CPU 20.09s WALL ( 4545 calls) addusdens : 3.68s CPU 3.69s WALL ( 101 calls) Called by *egterg: h_psi : 419.81s CPU 428.78s WALL ( 28726 calls) s_psi : 35.15s CPU 34.91s WALL ( 28726 calls) g_psi : 1.07s CPU 1.05s WALL ( 24136 calls) cdiaghg : 410.24s CPU 414.86s WALL ( 28636 calls) cegterg:over : 37.91s CPU 38.11s WALL ( 24136 calls) cegterg:upda : 26.10s CPU 26.32s WALL ( 24136 calls) cegterg:last : 11.64s CPU 11.78s WALL ( 6075 calls) cdiaghg:chol : 24.15s CPU 24.40s WALL ( 28636 calls) cdiaghg:inve : 17.10s CPU 17.44s WALL ( 28636 calls) cdiaghg:para : 32.56s CPU 32.58s WALL ( 57272 calls) Called by h_psi: h_psi:vloc : 352.48s CPU 360.07s WALL ( 28726 calls) h_psi:vnl : 66.15s CPU 67.51s WALL ( 28726 calls) add_vuspsi : 36.86s CPU 37.15s WALL ( 28726 calls) General routines calbec : 35.02s CPU 36.37s WALL ( 33271 calls) fft : 0.61s CPU 0.58s WALL ( 3133 calls) ffts : 0.10s CPU 0.12s WALL ( 808 calls) fftw : 374.33s CPU 381.79s WALL ( 6001576 calls) interpolate : 0.25s CPU 0.28s WALL ( 808 calls) davcio : 0.00s CPU 0.02s WALL ( 63 calls) Parallel routines fft_scatter : 147.60s CPU 150.64s WALL ( 6005517 calls) PWSCF : 17m43.26s CPU 18m 1.08s WALL This run was terminated on: 20:19:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=