Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:12:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 34 9 2142 1275 191 Max 49 35 10 2145 1296 198 Sum 3489 2477 697 154275 92589 13949 bravais-lattice index = 14 lattice parameter (alat) = 11.6861 a.u. unit-cell volume = 1595.8973 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.686066 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ir 17.00 192.21700 Ir( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 154275 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 92589 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 330, 134) NL pseudopotentials 0.83 Mb ( 165, 328) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2145) G-vector shells 0.00 Mb ( 598) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 330, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 111.99675, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.69E-04, avg # of iterations = 1.1 total cpu time spent up to now is 23.9 secs total energy = -1063.87150968 Ry Harris-Foulkes estimate = -1064.39476808 Ry estimated scf accuracy < 0.74791121 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-04, avg # of iterations = 3.7 total cpu time spent up to now is 35.7 secs total energy = -1063.70562233 Ry Harris-Foulkes estimate = -1064.74573298 Ry estimated scf accuracy < 2.76246682 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-04, avg # of iterations = 2.5 total cpu time spent up to now is 45.1 secs total energy = -1064.21200459 Ry Harris-Foulkes estimate = -1064.22673112 Ry estimated scf accuracy < 0.04047907 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 2.1 total cpu time spent up to now is 53.8 secs total energy = -1064.21925131 Ry Harris-Foulkes estimate = -1064.22174298 Ry estimated scf accuracy < 0.00492682 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-06, avg # of iterations = 4.7 total cpu time spent up to now is 64.6 secs total energy = -1064.22057972 Ry Harris-Foulkes estimate = -1064.22058629 Ry estimated scf accuracy < 0.00026884 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 2.2 total cpu time spent up to now is 73.5 secs total energy = -1064.22077650 Ry Harris-Foulkes estimate = -1064.22067942 Ry estimated scf accuracy < 0.00003193 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 2.5 negative rho (up, down): 5.660E-04 0.000E+00 total cpu time spent up to now is 82.9 secs total energy = -1064.22092499 Ry Harris-Foulkes estimate = -1064.22083362 Ry estimated scf accuracy < 0.00002029 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 3.0 negative rho (up, down): 3.923E-02 0.000E+00 total cpu time spent up to now is 93.7 secs total energy = -1064.21599988 Ry Harris-Foulkes estimate = -1064.22106279 Ry estimated scf accuracy < 0.00001795 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.1 total cpu time spent up to now is 108.4 secs total energy = -1064.20723039 Ry Harris-Foulkes estimate = -1064.22328536 Ry estimated scf accuracy < 0.00014822 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.2 total cpu time spent up to now is 122.5 secs total energy = -1064.21713779 Ry Harris-Foulkes estimate = -1064.22058298 Ry estimated scf accuracy < 0.00002657 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 2.693E-04 0.000E+00 total cpu time spent up to now is 135.1 secs total energy = -1064.21817641 Ry Harris-Foulkes estimate = -1064.21931294 Ry estimated scf accuracy < 0.00006417 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.384E-03 0.000E+00 total cpu time spent up to now is 147.3 secs total energy = -1064.21804562 Ry Harris-Foulkes estimate = -1064.21859657 Ry estimated scf accuracy < 0.00008694 Ry iteration # 13 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 3.679E-04 0.000E+00 total cpu time spent up to now is 158.2 secs total energy = -1064.21162257 Ry Harris-Foulkes estimate = -1064.21817363 Ry estimated scf accuracy < 0.00011278 Ry iteration # 14 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.6 negative rho (up, down): 5.401E-02 0.000E+00 total cpu time spent up to now is 171.4 secs total energy = -1064.21281409 Ry Harris-Foulkes estimate = -1064.22097904 Ry estimated scf accuracy < 0.00003279 Ry iteration # 15 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.2 total cpu time spent up to now is 186.1 secs total energy = -1064.18709055 Ry Harris-Foulkes estimate = -1064.22422515 Ry estimated scf accuracy < 0.00034257 Ry iteration # 16 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.3 negative rho (up, down): 9.218E-03 0.000E+00 total cpu time spent up to now is 202.0 secs total energy = -1064.21259715 Ry Harris-Foulkes estimate = -1064.21951166 Ry estimated scf accuracy < 0.00005847 Ry iteration # 17 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.9 negative rho (up, down): 3.630E-02 0.000E+00 total cpu time spent up to now is 216.4 secs total energy = -1064.21331775 Ry Harris-Foulkes estimate = -1064.21703779 Ry estimated scf accuracy < 0.00012766 Ry iteration # 18 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 3.887E-02 0.000E+00 total cpu time spent up to now is 230.4 secs total energy = -1064.21552474 Ry Harris-Foulkes estimate = -1064.21557380 Ry estimated scf accuracy < 0.00014655 Ry iteration # 19 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.2 negative rho (up, down): 3.293E-02 0.000E+00 total cpu time spent up to now is 239.8 secs total energy = -1064.21564559 Ry Harris-Foulkes estimate = -1064.21553701 Ry estimated scf accuracy < 0.00014838 Ry iteration # 20 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 6.400E-02 0.000E+00 total cpu time spent up to now is 250.7 secs total energy = -1064.21384483 Ry Harris-Foulkes estimate = -1064.21571930 Ry estimated scf accuracy < 0.00014352 Ry iteration # 21 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.1 negative rho (up, down): 8.236E-02 0.000E+00 total cpu time spent up to now is 265.2 secs total energy = -1064.21513670 Ry Harris-Foulkes estimate = -1064.21528885 Ry estimated scf accuracy < 0.00020787 Ry iteration # 22 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.2 negative rho (up, down): 8.302E-02 0.000E+00 total cpu time spent up to now is 277.7 secs total energy = -1064.21551417 Ry Harris-Foulkes estimate = -1064.21550035 Ry estimated scf accuracy < 0.00030991 Ry iteration # 23 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 1.4 negative rho (up, down): 1.083E-01 0.000E+00 total cpu time spent up to now is 285.4 secs total energy = -1064.21566747 Ry Harris-Foulkes estimate = -1064.21551465 Ry estimated scf accuracy < 0.00030771 Ry iteration # 24 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 7.611E-03 0.000E+00 total cpu time spent up to now is 299.7 secs total energy = -1064.12303161 Ry Harris-Foulkes estimate = -1064.21638776 Ry estimated scf accuracy < 0.00063552 Ry iteration # 25 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.8 negative rho (up, down): 7.379E-02 0.000E+00 total cpu time spent up to now is 316.3 secs total energy = -1064.21641924 Ry Harris-Foulkes estimate = -1064.22136676 Ry estimated scf accuracy < 0.00003636 Ry iteration # 26 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.2 negative rho (up, down): 5.497E-01 0.000E+00 total cpu time spent up to now is 331.2 secs total energy = -1063.74193835 Ry Harris-Foulkes estimate = -1064.22594839 Ry estimated scf accuracy < 0.00072617 Ry iteration # 27 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 7.7 negative rho (up, down): 2.772E-01 0.000E+00 total cpu time spent up to now is 355.8 secs total energy = -1045.70025366 Ry Harris-Foulkes estimate = -1068.39435475 Ry estimated scf accuracy < 425.42374649 Ry iteration # 28 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 11.5 negative rho (up, down): 7.701E-02 0.000E+00 total cpu time spent up to now is 386.2 secs total energy = -1063.97625377 Ry Harris-Foulkes estimate = -1063.30873199 Ry estimated scf accuracy < 0.01113264 Ry iteration # 29 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 7.5 total cpu time spent up to now is 407.8 secs total energy = -1064.17127618 Ry Harris-Foulkes estimate = -1064.00751432 Ry estimated scf accuracy < 0.00097435 Ry iteration # 30 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 5.0 negative rho (up, down): 1.470E-02 0.000E+00 total cpu time spent up to now is 425.2 secs total energy = -1064.20704371 Ry Harris-Foulkes estimate = -1064.19276450 Ry estimated scf accuracy < 0.00004448 Ry iteration # 31 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.2 negative rho (up, down): 3.644E-02 0.000E+00 total cpu time spent up to now is 441.3 secs total energy = -1064.22146250 Ry Harris-Foulkes estimate = -1064.21856264 Ry estimated scf accuracy < 0.00004271 Ry iteration # 32 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 2.492E-02 0.000E+00 total cpu time spent up to now is 456.0 secs total energy = -1064.22219396 Ry Harris-Foulkes estimate = -1064.22277204 Ry estimated scf accuracy < 0.00015774 Ry iteration # 33 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.1 total cpu time spent up to now is 469.1 secs total energy = -1064.20824770 Ry Harris-Foulkes estimate = -1064.22251311 Ry estimated scf accuracy < 0.00009512 Ry iteration # 34 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.1 negative rho (up, down): 4.361E-04 0.000E+00 total cpu time spent up to now is 485.2 secs total energy = -1064.21570151 Ry Harris-Foulkes estimate = -1064.22018203 Ry estimated scf accuracy < 0.00003997 Ry iteration # 35 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.2 total cpu time spent up to now is 499.0 secs total energy = -1064.21769887 Ry Harris-Foulkes estimate = -1064.21847400 Ry estimated scf accuracy < 0.00008974 Ry iteration # 36 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.2 total cpu time spent up to now is 513.2 secs total energy = -1064.22001138 Ry Harris-Foulkes estimate = -1064.22012117 Ry estimated scf accuracy < 0.00004127 Ry iteration # 37 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 526.5 secs total energy = -1064.21858704 Ry Harris-Foulkes estimate = -1064.22076875 Ry estimated scf accuracy < 0.00002797 Ry iteration # 38 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 539.8 secs total energy = -1064.21990239 Ry Harris-Foulkes estimate = -1064.21988616 Ry estimated scf accuracy < 0.00004734 Ry iteration # 39 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 553.3 secs total energy = -1064.22065595 Ry Harris-Foulkes estimate = -1064.22054377 Ry estimated scf accuracy < 0.00003128 Ry iteration # 40 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 565.1 secs total energy = -1064.22005786 Ry Harris-Foulkes estimate = -1064.22081502 Ry estimated scf accuracy < 0.00002759 Ry iteration # 41 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 3.443E-02 0.000E+00 total cpu time spent up to now is 578.0 secs total energy = -1064.21128090 Ry Harris-Foulkes estimate = -1064.22040426 Ry estimated scf accuracy < 0.00003495 Ry iteration # 42 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 3.565E-02 0.000E+00 total cpu time spent up to now is 594.4 secs total energy = -1064.22309892 Ry Harris-Foulkes estimate = -1064.22299953 Ry estimated scf accuracy < 0.00015308 Ry iteration # 43 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.0 negative rho (up, down): 3.543E-02 0.000E+00 total cpu time spent up to now is 604.3 secs total energy = -1064.22309274 Ry Harris-Foulkes estimate = -1064.22310221 Ry estimated scf accuracy < 0.00016321 Ry iteration # 44 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 1.0 negative rho (up, down): 3.755E-04 0.000E+00 total cpu time spent up to now is 612.2 secs total energy = -1064.21313254 Ry Harris-Foulkes estimate = -1064.22309281 Ry estimated scf accuracy < 0.00016338 Ry iteration # 45 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 total cpu time spent up to now is 628.4 secs total energy = -1064.21446187 Ry Harris-Foulkes estimate = -1064.22098085 Ry estimated scf accuracy < 0.00002753 Ry iteration # 46 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.4 negative rho (up, down): 8.998E-02 0.000E+00 total cpu time spent up to now is 643.9 secs total energy = -1064.19121713 Ry Harris-Foulkes estimate = -1064.21921479 Ry estimated scf accuracy < 0.00006894 Ry iteration # 47 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.5 negative rho (up, down): 9.690E-02 0.000E+00 total cpu time spent up to now is 660.5 secs total energy = -1064.21584197 Ry Harris-Foulkes estimate = -1064.21553327 Ry estimated scf accuracy < 0.00037677 Ry iteration # 48 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 9.821E-03 0.000E+00 total cpu time spent up to now is 672.5 secs total energy = -1064.20178850 Ry Harris-Foulkes estimate = -1064.21589808 Ry estimated scf accuracy < 0.00045697 Ry iteration # 49 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.5 negative rho (up, down): 2.142E-01 0.000E+00 total cpu time spent up to now is 689.5 secs total energy = -1064.17817686 Ry Harris-Foulkes estimate = -1064.21702425 Ry estimated scf accuracy < 0.00011903 Ry iteration # 50 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 5.4 negative rho (up, down): 1.437E-01 0.000E+00 total cpu time spent up to now is 707.6 secs total energy = -1064.20820107 Ry Harris-Foulkes estimate = -1064.23274914 Ry estimated scf accuracy < 0.01329837 Ry iteration # 51 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 5.1 negative rho (up, down): 3.845E-02 0.000E+00 total cpu time spent up to now is 724.9 secs total energy = -1064.19909694 Ry Harris-Foulkes estimate = -1064.21899232 Ry estimated scf accuracy < 0.00190175 Ry iteration # 52 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.9 total cpu time spent up to now is 742.3 secs total energy = -1064.19471278 Ry Harris-Foulkes estimate = -1064.21542403 Ry estimated scf accuracy < 0.00013644 Ry iteration # 53 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.5 negative rho (up, down): 2.005E-02 0.000E+00 total cpu time spent up to now is 758.4 secs total energy = -1064.21578898 Ry Harris-Foulkes estimate = -1064.22039703 Ry estimated scf accuracy < 0.00003016 Ry iteration # 54 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.1 negative rho (up, down): 1.751E-01 0.000E+00 total cpu time spent up to now is 774.4 secs total energy = -1064.20542664 Ry Harris-Foulkes estimate = -1064.22220094 Ry estimated scf accuracy < 0.00007540 Ry iteration # 55 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 5.5 negative rho (up, down): 2.861E-01 0.000E+00 total cpu time spent up to now is 793.9 secs total energy = -1064.27813133 Ry Harris-Foulkes estimate = -1064.24766823 Ry estimated scf accuracy < 0.01492975 Ry iteration # 56 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 6.0 total cpu time spent up to now is 813.1 secs total energy = -1063.62475124 Ry Harris-Foulkes estimate = -1064.31908986 Ry estimated scf accuracy < 0.19457802 Ry iteration # 57 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 12.2 total cpu time spent up to now is 840.2 secs total energy = -1064.21967752 Ry Harris-Foulkes estimate = -1064.21640754 Ry estimated scf accuracy < 0.00005295 Ry iteration # 58 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 850.2 secs total energy = -1064.21986365 Ry Harris-Foulkes estimate = -1064.21967964 Ry estimated scf accuracy < 0.00004705 Ry iteration # 59 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 863.7 secs total energy = -1064.22014939 Ry Harris-Foulkes estimate = -1064.22073058 Ry estimated scf accuracy < 0.00002986 Ry iteration # 60 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 876.0 secs total energy = -1064.21710311 Ry Harris-Foulkes estimate = -1064.22039319 Ry estimated scf accuracy < 0.00003571 Ry iteration # 61 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 890.2 secs total energy = -1064.21924779 Ry Harris-Foulkes estimate = -1064.21906797 Ry estimated scf accuracy < 0.00007281 Ry iteration # 62 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.2 total cpu time spent up to now is 900.7 secs total energy = -1064.21943194 Ry Harris-Foulkes estimate = -1064.21928013 Ry estimated scf accuracy < 0.00006627 Ry iteration # 63 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.810E-04 0.000E+00 total cpu time spent up to now is 914.6 secs total energy = -1064.21689415 Ry Harris-Foulkes estimate = -1064.22004199 Ry estimated scf accuracy < 0.00004383 Ry iteration # 64 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.531E-02 0.000E+00 total cpu time spent up to now is 928.0 secs total energy = -1064.20427506 Ry Harris-Foulkes estimate = -1064.21865259 Ry estimated scf accuracy < 0.00008517 Ry iteration # 65 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 3.212E-02 0.000E+00 total cpu time spent up to now is 945.8 secs total energy = -1064.22207277 Ry Harris-Foulkes estimate = -1064.22199688 Ry estimated scf accuracy < 0.00005916 Ry iteration # 66 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.5 total cpu time spent up to now is 960.3 secs total energy = -1064.19909919 Ry Harris-Foulkes estimate = -1064.22289879 Ry estimated scf accuracy < 0.00013970 Ry iteration # 67 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 total cpu time spent up to now is 976.3 secs total energy = -1064.21985443 Ry Harris-Foulkes estimate = -1064.21957531 Ry estimated scf accuracy < 0.00005703 Ry iteration # 68 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 988.2 secs total energy = -1064.21951504 Ry Harris-Foulkes estimate = -1064.22001753 Ry estimated scf accuracy < 0.00004492 Ry iteration # 69 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1000.4 secs total energy = -1064.21984922 Ry Harris-Foulkes estimate = -1064.21966260 Ry estimated scf accuracy < 0.00005497 Ry iteration # 70 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 8.484E-04 0.000E+00 total cpu time spent up to now is 1014.0 secs total energy = -1064.21928856 Ry Harris-Foulkes estimate = -1064.22020034 Ry estimated scf accuracy < 0.00003992 Ry iteration # 71 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 3.482E-03 0.000E+00 total cpu time spent up to now is 1027.8 secs total energy = -1064.22114370 Ry Harris-Foulkes estimate = -1064.22112950 Ry estimated scf accuracy < 0.00002755 Ry iteration # 72 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 2.791E-02 0.000E+00 total cpu time spent up to now is 1041.3 secs total energy = -1064.22032438 Ry Harris-Foulkes estimate = -1064.22147466 Ry estimated scf accuracy < 0.00003327 Ry iteration # 73 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 2.711E-02 0.000E+00 total cpu time spent up to now is 1057.0 secs total energy = -1064.22264169 Ry Harris-Foulkes estimate = -1064.22267905 Ry estimated scf accuracy < 0.00011522 Ry iteration # 74 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1066.8 secs total energy = -1064.20689591 Ry Harris-Foulkes estimate = -1064.22264350 Ry estimated scf accuracy < 0.00011144 Ry iteration # 75 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 1.331E-02 0.000E+00 total cpu time spent up to now is 1082.7 secs total energy = -1064.20747419 Ry Harris-Foulkes estimate = -1064.22011873 Ry estimated scf accuracy < 0.00004174 Ry iteration # 76 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 1.298E-02 0.000E+00 total cpu time spent up to now is 1098.5 secs total energy = -1064.21675598 Ry Harris-Foulkes estimate = -1064.21664795 Ry estimated scf accuracy < 0.00012733 Ry iteration # 77 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.0 negative rho (up, down): 1.697E-05 0.000E+00 total cpu time spent up to now is 1107.8 secs total energy = -1064.21570558 Ry Harris-Foulkes estimate = -1064.21675698 Ry estimated scf accuracy < 0.00012532 Ry iteration # 78 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.5 total cpu time spent up to now is 1122.4 secs total energy = -1064.21914950 Ry Harris-Foulkes estimate = -1064.21888724 Ry estimated scf accuracy < 0.00007700 Ry iteration # 79 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1133.9 secs total energy = -1064.21891605 Ry Harris-Foulkes estimate = -1064.21926111 Ry estimated scf accuracy < 0.00006633 Ry iteration # 80 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.7 total cpu time spent up to now is 1145.0 secs total energy = -1064.21924785 Ry Harris-Foulkes estimate = -1064.21898019 Ry estimated scf accuracy < 0.00007502 Ry iteration # 81 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 2.040E-01 0.000E+00 total cpu time spent up to now is 1158.4 secs total energy = -1064.15252986 Ry Harris-Foulkes estimate = -1064.21965938 Ry estimated scf accuracy < 0.00005453 Ry iteration # 82 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 5.5 negative rho (up, down): 1.065E-02 0.000E+00 total cpu time spent up to now is 1177.8 secs total energy = -1064.13360285 Ry Harris-Foulkes estimate = -1064.22950082 Ry estimated scf accuracy < 0.00992100 Ry iteration # 83 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 5.2 negative rho (up, down): 2.055E-02 0.000E+00 total cpu time spent up to now is 1196.7 secs total energy = -1064.18745322 Ry Harris-Foulkes estimate = -1064.21678782 Ry estimated scf accuracy < 0.00011718 Ry iteration # 84 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 1.466E-03 0.000E+00 total cpu time spent up to now is 1212.7 secs total energy = -1064.21888195 Ry Harris-Foulkes estimate = -1064.22204755 Ry estimated scf accuracy < 0.00007602 Ry iteration # 85 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1227.7 secs total energy = -1064.21912052 Ry Harris-Foulkes estimate = -1064.22126157 Ry estimated scf accuracy < 0.00002933 Ry iteration # 86 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.468E-02 0.000E+00 total cpu time spent up to now is 1242.1 secs total energy = -1064.20387663 Ry Harris-Foulkes estimate = -1064.22051553 Ry estimated scf accuracy < 0.00003345 Ry iteration # 87 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1258.4 secs total energy = -1064.20726899 Ry Harris-Foulkes estimate = -1064.21655087 Ry estimated scf accuracy < 0.00013012 Ry iteration # 88 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1275.5 secs total energy = -1064.22059875 Ry Harris-Foulkes estimate = -1064.22046896 Ry estimated scf accuracy < 0.00003314 Ry iteration # 89 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.8 total cpu time spent up to now is 1286.7 secs total energy = -1064.21537281 Ry Harris-Foulkes estimate = -1064.22066314 Ry estimated scf accuracy < 0.00003055 Ry iteration # 90 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.1 negative rho (up, down): 4.661E-03 0.000E+00 total cpu time spent up to now is 1301.4 secs total energy = -1064.21636063 Ry Harris-Foulkes estimate = -1064.21893841 Ry estimated scf accuracy < 0.00007708 Ry iteration # 91 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.2 negative rho (up, down): 1.674E-03 0.000E+00 total cpu time spent up to now is 1315.4 secs total energy = -1064.21793690 Ry Harris-Foulkes estimate = -1064.21758754 Ry estimated scf accuracy < 0.00011233 Ry iteration # 92 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1327.6 secs total energy = -1064.21806981 Ry Harris-Foulkes estimate = -1064.21809572 Ry estimated scf accuracy < 0.00010009 Ry iteration # 93 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.1 total cpu time spent up to now is 1341.6 secs total energy = -1064.21815734 Ry Harris-Foulkes estimate = -1064.21943442 Ry estimated scf accuracy < 0.00006117 Ry iteration # 94 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.693E-02 0.000E+00 total cpu time spent up to now is 1355.2 secs total energy = -1064.21793932 Ry Harris-Foulkes estimate = -1064.22077711 Ry estimated scf accuracy < 0.00002924 Ry iteration # 95 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 2.469E-02 0.000E+00 total cpu time spent up to now is 1370.9 secs total energy = -1064.22231018 Ry Harris-Foulkes estimate = -1064.22209834 Ry estimated scf accuracy < 0.00006535 Ry iteration # 96 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.338E-01 0.000E+00 total cpu time spent up to now is 1383.4 secs total energy = -1064.21469971 Ry Harris-Foulkes estimate = -1064.22250905 Ry estimated scf accuracy < 0.00009811 Ry iteration # 97 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 5.0 negative rho (up, down): 3.350E-01 0.000E+00 total cpu time spent up to now is 1400.8 secs total energy = -1064.25643079 Ry Harris-Foulkes estimate = -1064.23575851 Ry estimated scf accuracy < 0.00503753 Ry iteration # 98 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 10.7 negative rho (up, down): 7.759E-03 0.000E+00 total cpu time spent up to now is 1426.0 secs total energy = -1063.41230193 Ry Harris-Foulkes estimate = -1064.39061670 Ry estimated scf accuracy < 0.65243763 Ry iteration # 99 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 12.5 negative rho (up, down): 2.665E-02 0.000E+00 total cpu time spent up to now is 1454.1 secs total energy = -1064.22083087 Ry Harris-Foulkes estimate = -1064.21421361 Ry estimated scf accuracy < 0.00005149 Ry iteration #100 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 negative rho (up, down): 9.556E-04 0.000E+00 total cpu time spent up to now is 1468.9 secs total energy = -1064.21665767 Ry Harris-Foulkes estimate = -1064.22198249 Ry estimated scf accuracy < 0.00011267 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbIrSe.save init_run : 7.22s CPU 3.98s WALL ( 1 calls) electrons : 1976.50s CPU 1461.18s WALL ( 1 calls) Called by init_run: wfcinit : 5.73s CPU 3.10s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 1623.02s CPU 1275.71s WALL ( 101 calls) sum_band : 298.18s CPU 156.91s WALL ( 101 calls) v_of_rho : 2.34s CPU 1.21s WALL ( 101 calls) v_h : 0.36s CPU 0.18s WALL ( 101 calls) v_xc : 1.97s CPU 1.02s WALL ( 101 calls) newd : 48.12s CPU 24.73s WALL ( 101 calls) mix_rho : 2.75s CPU 1.46s WALL ( 101 calls) Called by c_bands: init_us_2 : 2.24s CPU 1.16s WALL ( 2233 calls) cegterg : 1587.95s CPU 1257.34s WALL ( 1111 calls) Called by sum_band: sum_band:bec : 36.60s CPU 18.59s WALL ( 1111 calls) addusdens : 13.27s CPU 8.44s WALL ( 101 calls) Called by *egterg: h_psi : 1011.29s CPU 732.05s WALL ( 5438 calls) s_psi : 68.84s CPU 53.76s WALL ( 5438 calls) g_psi : 0.90s CPU 0.84s WALL ( 4316 calls) cdiaghg : 354.39s CPU 337.14s WALL ( 5416 calls) cegterg:over : 59.61s CPU 59.57s WALL ( 4316 calls) cegterg:upda : 40.01s CPU 33.95s WALL ( 4316 calls) cegterg:last : 15.83s CPU 15.69s WALL ( 1387 calls) cdiaghg:chol : 13.41s CPU 12.90s WALL ( 5416 calls) cdiaghg:inve : 10.39s CPU 10.01s WALL ( 5416 calls) cdiaghg:para : 24.41s CPU 23.65s WALL ( 10832 calls) Called by h_psi: h_psi:vloc : 881.22s CPU 633.01s WALL ( 5438 calls) h_psi:vnl : 128.50s CPU 98.06s WALL ( 5438 calls) add_vuspsi : 68.79s CPU 51.45s WALL ( 5438 calls) General routines calbec : 89.24s CPU 61.65s WALL ( 6549 calls) fft : 7.51s CPU 3.97s WALL ( 3133 calls) ffts : 1.18s CPU 0.61s WALL ( 808 calls) fftw : 1067.40s CPU 726.01s WALL ( 2469284 calls) interpolate : 2.56s CPU 1.34s WALL ( 808 calls) davcio : 0.01s CPU 0.08s WALL ( 29 calls) Parallel routines fft_scatter : 772.10s CPU 555.48s WALL ( 2473225 calls) PWSCF : 33m 6.67s CPU 24m30.03s WALL This run was terminated on: 6:37: 7 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=