Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:13 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 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 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 87 50 14 3451 1513 236 Max 88 51 15 3456 1535 241 Sum 3165 1829 527 124355 54889 8575 bravais-lattice index = 14 lattice parameter (alat) = 12.7235 a.u. unit-cell volume = 1261.1973 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 12.723542 celldm(2)= 1.000000 celldm(3)= 0.809148 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.653748 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.653748 0.756713 0.000000 ) a(3) = ( 0.000000 0.000000 0.809148 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.863931 -0.000000 ) b(2) = ( 0.000000 1.321505 -0.000000 ) b(3) = ( 0.000000 0.000000 1.235868 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 1281 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. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Pb 14.00 207.20000 Pb( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4045740 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4045740 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] 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 0.2471736), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4943472), wk = 0.0160000 k( 4) = ( 0.0000000 0.2643011 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2643011 0.2471736), wk = 0.0320000 k( 6) = ( 0.0000000 0.2643011 0.4943472), wk = 0.0320000 k( 7) = ( 0.0000000 0.5286022 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.5286022 0.2471736), wk = 0.0320000 k( 9) = ( 0.0000000 0.5286022 0.4943472), wk = 0.0320000 k( 10) = ( 0.2000000 0.1727862 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1727862 0.2471736), wk = 0.0320000 k( 12) = ( 0.2000000 0.1727862 0.4943472), wk = 0.0320000 k( 13) = ( 0.2000000 0.4370873 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.4370873 0.2471736), wk = 0.0320000 k( 15) = ( 0.2000000 0.4370873 0.4943472), wk = 0.0320000 k( 16) = ( 0.2000000 0.7013884 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.7013884 0.2471736), wk = 0.0320000 k( 18) = ( 0.2000000 0.7013884 0.4943472), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3558160 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3558160 0.2471736), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3558160 0.4943472), wk = 0.0320000 k( 22) = ( 0.2000000 -0.0915149 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0915149 0.2471736), wk = 0.0320000 k( 24) = ( 0.2000000 -0.0915149 0.4943472), wk = 0.0320000 k( 25) = ( 0.4000000 0.3455724 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.3455724 0.2471736), wk = 0.0320000 k( 27) = ( 0.4000000 0.3455724 0.4943472), wk = 0.0320000 k( 28) = ( 0.4000000 0.6098735 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.6098735 0.2471736), wk = 0.0320000 k( 30) = ( 0.4000000 0.6098735 0.4943472), wk = 0.0320000 k( 31) = ( 0.4000000 0.8741745 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.8741745 0.2471736), wk = 0.0320000 k( 33) = ( 0.4000000 0.8741745 0.4943472), wk = 0.0320000 k( 34) = ( 0.4000000 -0.1830298 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1830298 0.2471736), wk = 0.0320000 k( 36) = ( 0.4000000 -0.1830298 0.4943472), wk = 0.0320000 k( 37) = ( 0.4000000 0.0812713 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0812713 0.2471736), wk = 0.0320000 k( 39) = ( 0.4000000 0.0812713 0.4943472), wk = 0.0320000 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 = 0.0160000 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 0.4000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 124355 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 54889 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 398, 92) NL pseudopotentials 0.79 Mb ( 199, 260) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 3456) G-vector shells 0.01 Mb ( 1738) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 398, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.73 Mb ( 260, 2, 92) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 75.99675, renormalised to 76.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 83.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.9 secs total energy = -507.51167618 Ry Harris-Foulkes estimate = -509.55919300 Ry estimated scf accuracy < 2.64085508 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 4.4 total cpu time spent up to now is 39.8 secs total energy = -506.69131420 Ry Harris-Foulkes estimate = -510.76970961 Ry estimated scf accuracy < 11.34227136 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 3.9 negative rho (up, down): 6.761E-05 0.000E+00 total cpu time spent up to now is 56.9 secs total energy = -508.94682097 Ry Harris-Foulkes estimate = -509.13023127 Ry estimated scf accuracy < 0.55900068 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 2.0 negative rho (up, down): 9.439E-04 0.000E+00 total cpu time spent up to now is 68.2 secs total energy = -508.99003321 Ry Harris-Foulkes estimate = -509.01174569 Ry estimated scf accuracy < 0.07017462 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-05, avg # of iterations = 5.9 negative rho (up, down): 4.707E-03 0.000E+00 total cpu time spent up to now is 85.9 secs total energy = -509.00136745 Ry Harris-Foulkes estimate = -509.00292883 Ry estimated scf accuracy < 0.00494572 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-06, avg # of iterations = 3.3 negative rho (up, down): 1.290E-02 0.000E+00 total cpu time spent up to now is 101.9 secs total energy = -509.00335250 Ry Harris-Foulkes estimate = -509.00347755 Ry estimated scf accuracy < 0.00203666 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 2.8 negative rho (up, down): 1.938E-02 0.000E+00 total cpu time spent up to now is 115.8 secs total energy = -509.00440689 Ry Harris-Foulkes estimate = -509.00391178 Ry estimated scf accuracy < 0.00035686 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 2.7 negative rho (up, down): 9.713E-04 0.000E+00 total cpu time spent up to now is 129.5 secs total energy = -508.99742658 Ry Harris-Foulkes estimate = -509.00457864 Ry estimated scf accuracy < 0.00037545 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 4.0 negative rho (up, down): 3.382E-04 0.000E+00 total cpu time spent up to now is 148.7 secs total energy = -509.00074878 Ry Harris-Foulkes estimate = -509.00170716 Ry estimated scf accuracy < 0.00010393 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 3.0 negative rho (up, down): 4.869E-04 0.000E+00 total cpu time spent up to now is 164.9 secs total energy = -509.00121739 Ry Harris-Foulkes estimate = -509.00126211 Ry estimated scf accuracy < 0.00006124 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-08, avg # of iterations = 2.1 negative rho (up, down): 1.493E-04 0.000E+00 total cpu time spent up to now is 177.9 secs total energy = -509.00113033 Ry Harris-Foulkes estimate = -509.00124669 Ry estimated scf accuracy < 0.00005689 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 190.9 secs total energy = -509.00084300 Ry Harris-Foulkes estimate = -509.00115108 Ry estimated scf accuracy < 0.00006113 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 2.7 negative rho (up, down): 9.376E-03 0.000E+00 total cpu time spent up to now is 204.8 secs total energy = -509.00005355 Ry Harris-Foulkes estimate = -509.00090896 Ry estimated scf accuracy < 0.00007452 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 4.0 negative rho (up, down): 9.344E-02 0.000E+00 total cpu time spent up to now is 224.1 secs total energy = -508.99300113 Ry Harris-Foulkes estimate = -509.00162958 Ry estimated scf accuracy < 0.00004753 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 5.0 negative rho (up, down): 1.212E-02 0.000E+00 total cpu time spent up to now is 247.8 secs total energy = -508.97793982 Ry Harris-Foulkes estimate = -509.00824780 Ry estimated scf accuracy < 0.00200304 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 5.0 negative rho (up, down): 1.606E-02 0.000E+00 total cpu time spent up to now is 271.4 secs total energy = -509.00161566 Ry Harris-Foulkes estimate = -509.00104359 Ry estimated scf accuracy < 0.00004872 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 3.0 negative rho (up, down): 8.480E-03 0.000E+00 total cpu time spent up to now is 286.2 secs total energy = -509.00070094 Ry Harris-Foulkes estimate = -509.00167738 Ry estimated scf accuracy < 0.00005471 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 3.4 negative rho (up, down): 8.171E-03 0.000E+00 total cpu time spent up to now is 303.9 secs total energy = -509.00087803 Ry Harris-Foulkes estimate = -509.00110499 Ry estimated scf accuracy < 0.00005412 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 3.0 negative rho (up, down): 1.176E-02 0.000E+00 total cpu time spent up to now is 318.4 secs total energy = -509.00111676 Ry Harris-Foulkes estimate = -509.00093375 Ry estimated scf accuracy < 0.00006065 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 3.4 negative rho (up, down): 3.496E-02 0.000E+00 total cpu time spent up to now is 336.2 secs total energy = -508.99991535 Ry Harris-Foulkes estimate = -509.00152894 Ry estimated scf accuracy < 0.00004827 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 4.0 negative rho (up, down): 2.355E-02 0.000E+00 total cpu time spent up to now is 357.5 secs total energy = -509.00179796 Ry Harris-Foulkes estimate = -509.00296835 Ry estimated scf accuracy < 0.00010238 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 4.0 negative rho (up, down): 1.631E-02 0.000E+00 total cpu time spent up to now is 376.4 secs total energy = -509.00174217 Ry Harris-Foulkes estimate = -509.00234892 Ry estimated scf accuracy < 0.00005711 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 3.0 negative rho (up, down): 6.761E-03 0.000E+00 total cpu time spent up to now is 392.9 secs total energy = -509.00012237 Ry Harris-Foulkes estimate = -509.00195559 Ry estimated scf accuracy < 0.00004523 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.9 negative rho (up, down): 5.664E-03 0.000E+00 total cpu time spent up to now is 412.3 secs total energy = -509.00079058 Ry Harris-Foulkes estimate = -509.00109691 Ry estimated scf accuracy < 0.00005140 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.0 negative rho (up, down): 4.927E-03 0.000E+00 total cpu time spent up to now is 427.1 secs total energy = -508.99931671 Ry Harris-Foulkes estimate = -509.00086971 Ry estimated scf accuracy < 0.00005855 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.3 negative rho (up, down): 5.493E-03 0.000E+00 total cpu time spent up to now is 445.3 secs total energy = -509.00033213 Ry Harris-Foulkes estimate = -508.99996146 Ry estimated scf accuracy < 0.00008960 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.0 negative rho (up, down): 5.155E-03 0.000E+00 total cpu time spent up to now is 462.5 secs total energy = -509.00059105 Ry Harris-Foulkes estimate = -509.00074708 Ry estimated scf accuracy < 0.00006368 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 2.1 negative rho (up, down): 4.847E-03 0.000E+00 total cpu time spent up to now is 475.4 secs total energy = -508.99979366 Ry Harris-Foulkes estimate = -509.00060657 Ry estimated scf accuracy < 0.00006790 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.0 negative rho (up, down): 5.555E-02 0.000E+00 total cpu time spent up to now is 492.0 secs total energy = -508.98803276 Ry Harris-Foulkes estimate = -509.00003146 Ry estimated scf accuracy < 0.00008779 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 4.5 negative rho (up, down): 5.673E-02 0.000E+00 total cpu time spent up to now is 514.3 secs total energy = -508.94901281 Ry Harris-Foulkes estimate = -508.99631190 Ry estimated scf accuracy < 0.00023988 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 5.0 negative rho (up, down): 5.068E-03 0.000E+00 total cpu time spent up to now is 538.4 secs total energy = -508.98519180 Ry Harris-Foulkes estimate = -509.00384451 Ry estimated scf accuracy < 0.00039605 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 4.9 negative rho (up, down): 3.824E-03 0.000E+00 total cpu time spent up to now is 561.4 secs total energy = -508.99895895 Ry Harris-Foulkes estimate = -509.00079695 Ry estimated scf accuracy < 0.00005503 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.7 negative rho (up, down): 1.376E-02 0.000E+00 total cpu time spent up to now is 580.7 secs total energy = -508.99758286 Ry Harris-Foulkes estimate = -508.99982664 Ry estimated scf accuracy < 0.00008989 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.3 negative rho (up, down): 3.107E-02 0.000E+00 total cpu time spent up to now is 599.4 secs total energy = -508.99683719 Ry Harris-Foulkes estimate = -508.99854558 Ry estimated scf accuracy < 0.00013686 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.3 negative rho (up, down): 2.514E-02 0.000E+00 total cpu time spent up to now is 617.7 secs total energy = -508.99793462 Ry Harris-Foulkes estimate = -508.99756644 Ry estimated scf accuracy < 0.00017927 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.0 negative rho (up, down): 3.660E-02 0.000E+00 total cpu time spent up to now is 633.2 secs total energy = -508.99701052 Ry Harris-Foulkes estimate = -508.99802388 Ry estimated scf accuracy < 0.00016807 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.0 negative rho (up, down): 8.491E-02 0.000E+00 total cpu time spent up to now is 650.2 secs total energy = -508.99247982 Ry Harris-Foulkes estimate = -508.99730991 Ry estimated scf accuracy < 0.00018779 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 4.6 negative rho (up, down): 5.383E-02 0.000E+00 total cpu time spent up to now is 672.4 secs total energy = -508.99455569 Ry Harris-Foulkes estimate = -508.99677714 Ry estimated scf accuracy < 0.00068414 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 4.0 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 693.7 secs total energy = -508.99347242 Ry Harris-Foulkes estimate = -508.99677151 Ry estimated scf accuracy < 0.00024728 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 4.5 negative rho (up, down): 2.407E-02 0.000E+00 total cpu time spent up to now is 716.0 secs total energy = -508.92694515 Ry Harris-Foulkes estimate = -508.99787952 Ry estimated scf accuracy < 0.00141145 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 5.1 negative rho (up, down): 3.681E-02 0.000E+00 total cpu time spent up to now is 740.5 secs total energy = -509.00252320 Ry Harris-Foulkes estimate = -509.00090718 Ry estimated scf accuracy < 0.00005634 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 5.0 negative rho (up, down): 1.177E-01 0.000E+00 total cpu time spent up to now is 761.1 secs total energy = -508.99898503 Ry Harris-Foulkes estimate = -509.00302564 Ry estimated scf accuracy < 0.00011900 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.95E-08, avg # of iterations = 7.0 negative rho (up, down): 5.910E-02 0.000E+00 total cpu time spent up to now is 786.3 secs total energy = -508.99042314 Ry Harris-Foulkes estimate = -509.01526971 Ry estimated scf accuracy < 0.00723039 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 5.1 negative rho (up, down): 2.873E-02 0.000E+00 total cpu time spent up to now is 810.0 secs total energy = -508.99951275 Ry Harris-Foulkes estimate = -509.00405584 Ry estimated scf accuracy < 0.00041583 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 4.6 negative rho (up, down): 5.217E-02 0.000E+00 total cpu time spent up to now is 831.6 secs total energy = -509.00252913 Ry Harris-Foulkes estimate = -509.00229241 Ry estimated scf accuracy < 0.00007341 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 4.1 negative rho (up, down): 2.114E-01 0.000E+00 total cpu time spent up to now is 852.8 secs total energy = -508.99365987 Ry Harris-Foulkes estimate = -509.00433280 Ry estimated scf accuracy < 0.00029922 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.95E-08, avg # of iterations = 15.1 negative rho (up, down): 1.290E-01 0.000E+00 total cpu time spent up to now is 894.4 secs total energy = -508.87927979 Ry Harris-Foulkes estimate = -509.09812357 Ry estimated scf accuracy < 0.43037633 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 13.4 negative rho (up, down): 2.201E-02 0.000E+00 total cpu time spent up to now is 935.5 secs total energy = -508.94479132 Ry Harris-Foulkes estimate = -508.99143258 Ry estimated scf accuracy < 0.00990920 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.95E-08, avg # of iterations = 9.7 negative rho (up, down): 1.099E-02 0.000E+00 total cpu time spent up to now is 964.2 secs total energy = -508.99992188 Ry Harris-Foulkes estimate = -508.99310960 Ry estimated scf accuracy < 0.00005985 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 6.2 negative rho (up, down): 6.583E-03 0.000E+00 total cpu time spent up to now is 987.1 secs total energy = -509.00084260 Ry Harris-Foulkes estimate = -509.00048896 Ry estimated scf accuracy < 0.00004207 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-08, avg # of iterations = 3.3 negative rho (up, down): 4.729E-03 0.000E+00 total cpu time spent up to now is 1004.2 secs total energy = -509.00085951 Ry Harris-Foulkes estimate = -509.00107316 Ry estimated scf accuracy < 0.00004663 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-08, avg # of iterations = 3.0 negative rho (up, down): 5.098E-03 0.000E+00 total cpu time spent up to now is 1019.2 secs total energy = -509.00106320 Ry Harris-Foulkes estimate = -509.00094896 Ry estimated scf accuracy < 0.00005280 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-08, avg # of iterations = 2.0 negative rho (up, down): 7.401E-03 0.000E+00 total cpu time spent up to now is 1031.4 secs total energy = -509.00127035 Ry Harris-Foulkes estimate = -509.00106922 Ry estimated scf accuracy < 0.00005066 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-08, avg # of iterations = 3.0 negative rho (up, down): 7.861E-03 0.000E+00 total cpu time spent up to now is 1046.6 secs total energy = -509.00140940 Ry Harris-Foulkes estimate = -509.00136836 Ry estimated scf accuracy < 0.00004497 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-08, avg # of iterations = 2.0 negative rho (up, down): 1.315E-02 0.000E+00 total cpu time spent up to now is 1058.1 secs total energy = -509.00156605 Ry Harris-Foulkes estimate = -509.00141203 Ry estimated scf accuracy < 0.00004452 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-08, avg # of iterations = 3.4 negative rho (up, down): 2.257E-02 0.000E+00 total cpu time spent up to now is 1075.6 secs total energy = -509.00189066 Ry Harris-Foulkes estimate = -509.00185229 Ry estimated scf accuracy < 0.00004117 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 3.9 negative rho (up, down): 7.791E-02 0.000E+00 total cpu time spent up to now is 1094.3 secs total energy = -508.99924178 Ry Harris-Foulkes estimate = -509.00243577 Ry estimated scf accuracy < 0.00005288 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 5.0 negative rho (up, down): 3.581E-03 0.000E+00 total cpu time spent up to now is 1117.3 secs total energy = -508.95603437 Ry Harris-Foulkes estimate = -509.00704066 Ry estimated scf accuracy < 0.00119192 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 5.0 negative rho (up, down): 3.211E-03 0.000E+00 total cpu time spent up to now is 1141.3 secs total energy = -508.99971082 Ry Harris-Foulkes estimate = -508.99863553 Ry estimated scf accuracy < 0.00009695 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.0 negative rho (up, down): 3.026E-03 0.000E+00 total cpu time spent up to now is 1154.1 secs total energy = -509.00003893 Ry Harris-Foulkes estimate = -508.99972488 Ry estimated scf accuracy < 0.00009027 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.7 negative rho (up, down): 3.452E-03 0.000E+00 total cpu time spent up to now is 1167.9 secs total energy = -509.00041743 Ry Harris-Foulkes estimate = -509.00007727 Ry estimated scf accuracy < 0.00008120 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 3.0 negative rho (up, down): 3.534E-03 0.000E+00 total cpu time spent up to now is 1185.0 secs total energy = -509.00069886 Ry Harris-Foulkes estimate = -509.00064346 Ry estimated scf accuracy < 0.00006209 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.0 negative rho (up, down): 3.537E-03 0.000E+00 total cpu time spent up to now is 1196.8 secs total energy = -509.00070646 Ry Harris-Foulkes estimate = -509.00070218 Ry estimated scf accuracy < 0.00006018 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 1.0 negative rho (up, down): 7.724E-03 0.000E+00 total cpu time spent up to now is 1207.2 secs total energy = -509.00084520 Ry Harris-Foulkes estimate = -509.00070651 Ry estimated scf accuracy < 0.00005993 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 3.5 negative rho (up, down): 1.933E-02 0.000E+00 total cpu time spent up to now is 1225.5 secs total energy = -509.00126176 Ry Harris-Foulkes estimate = -509.00144865 Ry estimated scf accuracy < 0.00004179 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.0 negative rho (up, down): 3.974E-02 0.000E+00 total cpu time spent up to now is 1245.1 secs total energy = -509.00200402 Ry Harris-Foulkes estimate = -509.00224172 Ry estimated scf accuracy < 0.00004627 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.1 negative rho (up, down): 4.142E-02 0.000E+00 total cpu time spent up to now is 1265.5 secs total energy = -509.00354314 Ry Harris-Foulkes estimate = -509.00341210 Ry estimated scf accuracy < 0.00014283 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.6 negative rho (up, down): 2.052E-02 0.000E+00 total cpu time spent up to now is 1278.4 secs total energy = -509.00059101 Ry Harris-Foulkes estimate = -509.00355167 Ry estimated scf accuracy < 0.00015866 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.0 negative rho (up, down): 3.630E-02 0.000E+00 total cpu time spent up to now is 1298.8 secs total energy = -508.97438363 Ry Harris-Foulkes estimate = -509.00222814 Ry estimated scf accuracy < 0.00004920 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.8 negative rho (up, down): 5.226E-02 0.000E+00 total cpu time spent up to now is 1322.1 secs total energy = -508.99582112 Ry Harris-Foulkes estimate = -508.99623229 Ry estimated scf accuracy < 0.00017113 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.9 negative rho (up, down): 5.760E-03 0.000E+00 total cpu time spent up to now is 1342.6 secs total energy = -508.99280917 Ry Harris-Foulkes estimate = -508.99629516 Ry estimated scf accuracy < 0.00020473 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.3 negative rho (up, down): 2.840E-02 0.000E+00 total cpu time spent up to now is 1364.5 secs total energy = -508.99557643 Ry Harris-Foulkes estimate = -508.99932000 Ry estimated scf accuracy < 0.00010648 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.0 negative rho (up, down): 5.311E-02 0.000E+00 total cpu time spent up to now is 1384.9 secs total energy = -508.99517954 Ry Harris-Foulkes estimate = -508.99742207 Ry estimated scf accuracy < 0.00016000 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.0 negative rho (up, down): 7.155E-02 0.000E+00 total cpu time spent up to now is 1405.3 secs total energy = -508.99546026 Ry Harris-Foulkes estimate = -508.99633267 Ry estimated scf accuracy < 0.00020216 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.3 negative rho (up, down): 1.133E-01 0.000E+00 total cpu time spent up to now is 1425.5 secs total energy = -508.99467737 Ry Harris-Foulkes estimate = -508.99612714 Ry estimated scf accuracy < 0.00032091 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.8 negative rho (up, down): 5.309E-02 0.000E+00 total cpu time spent up to now is 1448.0 secs total energy = -508.98676731 Ry Harris-Foulkes estimate = -508.99826409 Ry estimated scf accuracy < 0.00200980 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.5 negative rho (up, down): 8.018E-02 0.000E+00 total cpu time spent up to now is 1471.0 secs total energy = -508.93869372 Ry Harris-Foulkes estimate = -508.99617409 Ry estimated scf accuracy < 0.00019664 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 5.7 negative rho (up, down): 8.587E-03 0.000E+00 total cpu time spent up to now is 1496.3 secs total energy = -508.94575713 Ry Harris-Foulkes estimate = -509.00551061 Ry estimated scf accuracy < 0.00133318 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 5.1 negative rho (up, down): 1.214E-02 0.000E+00 total cpu time spent up to now is 1520.5 secs total energy = -508.99847160 Ry Harris-Foulkes estimate = -508.99830675 Ry estimated scf accuracy < 0.00012052 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 3.0 negative rho (up, down): 1.842E-02 0.000E+00 total cpu time spent up to now is 1535.1 secs total energy = -508.99797981 Ry Harris-Foulkes estimate = -508.99853259 Ry estimated scf accuracy < 0.00013019 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 3.0 negative rho (up, down): 6.509E-02 0.000E+00 total cpu time spent up to now is 1551.0 secs total energy = -508.99194964 Ry Harris-Foulkes estimate = -508.99811189 Ry estimated scf accuracy < 0.00014424 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.3 negative rho (up, down): 6.326E-02 0.000E+00 total cpu time spent up to now is 1572.8 secs total energy = -508.99629059 Ry Harris-Foulkes estimate = -508.99610458 Ry estimated scf accuracy < 0.00027434 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.0 negative rho (up, down): 5.800E-02 0.000E+00 total cpu time spent up to now is 1585.1 secs total energy = -508.99633552 Ry Harris-Foulkes estimate = -508.99629901 Ry estimated scf accuracy < 0.00025847 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 3.0 negative rho (up, down): 4.066E-02 0.000E+00 total cpu time spent up to now is 1599.9 secs total energy = -508.99634455 Ry Harris-Foulkes estimate = -508.99639361 Ry estimated scf accuracy < 0.00022648 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 3.9 negative rho (up, down): 3.702E-02 0.000E+00 total cpu time spent up to now is 1619.2 secs total energy = -508.99707566 Ry Harris-Foulkes estimate = -508.99697770 Ry estimated scf accuracy < 0.00017887 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.0 negative rho (up, down): 3.955E-02 0.000E+00 total cpu time spent up to now is 1632.2 secs total energy = -508.99695711 Ry Harris-Foulkes estimate = -508.99709943 Ry estimated scf accuracy < 0.00017183 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.0 negative rho (up, down): 1.024E-02 0.000E+00 total cpu time spent up to now is 1644.8 secs total energy = -508.98330997 Ry Harris-Foulkes estimate = -508.99696971 Ry estimated scf accuracy < 0.00017522 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 4.7 negative rho (up, down): 2.017E-02 0.000E+00 total cpu time spent up to now is 1667.8 secs total energy = -509.00178237 Ry Harris-Foulkes estimate = -509.00140134 Ry estimated scf accuracy < 0.00003745 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 4.4 negative rho (up, down): 5.045E-02 0.000E+00 total cpu time spent up to now is 1687.3 secs total energy = -509.00151304 Ry Harris-Foulkes estimate = -509.00228943 Ry estimated scf accuracy < 0.00004859 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 4.6 negative rho (up, down): 8.735E-02 0.000E+00 total cpu time spent up to now is 1709.1 secs total energy = -508.91999089 Ry Harris-Foulkes estimate = -509.00419766 Ry estimated scf accuracy < 0.00027985 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 5.4 negative rho (up, down): 7.859E-02 0.000E+00 total cpu time spent up to now is 1733.6 secs total energy = -508.99596540 Ry Harris-Foulkes estimate = -508.99460972 Ry estimated scf accuracy < 0.00061852 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 4.7 negative rho (up, down): 1.055E-02 0.000E+00 total cpu time spent up to now is 1753.2 secs total energy = -508.98654560 Ry Harris-Foulkes estimate = -508.99616235 Ry estimated scf accuracy < 0.00041316 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 4.4 negative rho (up, down): 7.142E-03 0.000E+00 total cpu time spent up to now is 1776.1 secs total energy = -508.99905180 Ry Harris-Foulkes estimate = -508.99860920 Ry estimated scf accuracy < 0.00012414 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 3.3 negative rho (up, down): 2.442E-02 0.000E+00 total cpu time spent up to now is 1791.2 secs total energy = -508.99656063 Ry Harris-Foulkes estimate = -508.99910986 Ry estimated scf accuracy < 0.00011442 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 3.8 negative rho (up, down): 4.107E-02 0.000E+00 total cpu time spent up to now is 1811.0 secs total energy = -508.99617145 Ry Harris-Foulkes estimate = -508.99761851 Ry estimated scf accuracy < 0.00015392 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 3.5 negative rho (up, down): 3.363E-03 0.000E+00 total cpu time spent up to now is 1829.3 secs total energy = -508.99454068 Ry Harris-Foulkes estimate = -508.99672129 Ry estimated scf accuracy < 0.00017239 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 4.1 negative rho (up, down): 3.129E-02 0.000E+00 total cpu time spent up to now is 1850.8 secs total energy = -508.99421755 Ry Harris-Foulkes estimate = -508.99958188 Ry estimated scf accuracy < 0.00009655 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 4.0 negative rho (up, down): 4.889E-02 0.000E+00 total cpu time spent up to now is 1872.3 secs total energy = -508.99574111 Ry Harris-Foulkes estimate = -508.99713784 Ry estimated scf accuracy < 0.00016115 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 3.9 negative rho (up, down): 9.997E-03 0.000E+00 total cpu time spent up to now is 1891.5 secs total energy = -508.97917187 Ry Harris-Foulkes estimate = -508.99633800 Ry estimated scf accuracy < 0.00018059 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 4.6 negative rho (up, down): 3.031E-02 0.000E+00 total cpu time spent up to now is 1914.6 secs total energy = -509.00098642 Ry Harris-Foulkes estimate = -509.00134036 Ry estimated scf accuracy < 0.00003676 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbPbClO2.save init_run : 4.46s CPU 4.88s WALL ( 1 calls) electrons : 1880.01s CPU 1906.51s WALL ( 1 calls) Called by init_run: wfcinit : 3.82s CPU 4.02s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 1662.20s CPU 1686.60s WALL ( 100 calls) sum_band : 199.07s CPU 200.70s WALL ( 100 calls) v_of_rho : 0.75s CPU 0.75s WALL ( 101 calls) v_h : 0.08s CPU 0.05s WALL ( 101 calls) v_xc : 0.67s CPU 0.69s WALL ( 101 calls) newd : 16.96s CPU 17.01s WALL ( 101 calls) mix_rho : 0.68s CPU 0.66s WALL ( 100 calls) Called by c_bands: init_us_2 : 3.49s CPU 3.77s WALL ( 7839 calls) cegterg : 1609.93s CPU 1624.38s WALL ( 3900 calls) Called by sum_band: sum_band:bec : 29.55s CPU 29.53s WALL ( 3900 calls) addusdens : 14.81s CPU 14.82s WALL ( 100 calls) Called by *egterg: h_psi : 1014.90s CPU 1024.77s WALL ( 19616 calls) s_psi : 77.09s CPU 77.17s WALL ( 19616 calls) g_psi : 2.30s CPU 2.30s WALL ( 15677 calls) cdiaghg : 331.48s CPU 335.71s WALL ( 19577 calls) cegterg:over : 70.55s CPU 70.41s WALL ( 15677 calls) cegterg:upda : 52.92s CPU 53.14s WALL ( 15677 calls) cegterg:last : 28.67s CPU 28.76s WALL ( 5058 calls) cdiaghg:chol : 20.06s CPU 20.34s WALL ( 19577 calls) cdiaghg:inve : 14.70s CPU 14.92s WALL ( 19577 calls) cdiaghg:para : 26.44s CPU 26.75s WALL ( 39154 calls) Called by h_psi: h_psi:vloc : 853.50s CPU 862.77s WALL ( 19616 calls) h_psi:vnl : 158.67s CPU 159.34s WALL ( 19616 calls) add_vuspsi : 86.72s CPU 86.80s WALL ( 19616 calls) General routines calbec : 92.24s CPU 92.86s WALL ( 23516 calls) fft : 1.46s CPU 1.45s WALL ( 3123 calls) ffts : 0.26s CPU 0.24s WALL ( 804 calls) fftw : 909.48s CPU 920.69s WALL ( 5829932 calls) interpolate : 0.67s CPU 0.65s WALL ( 804 calls) davcio : 0.02s CPU 0.05s WALL ( 57 calls) Parallel routines fft_scatter : 262.98s CPU 266.39s WALL ( 5833859 calls) PWSCF : 31m27.48s CPU 31m56.66s WALL This run was terminated on: 17:37:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=