Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:22:47 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 76 44 13 2992 1312 210 Max 77 45 14 2997 1337 213 Sum 5527 3201 951 215627 95273 15207 bravais-lattice index = 14 lattice parameter (alat) = 24.8098 a.u. unit-cell volume = 2189.3985 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 24.809835 celldm(2)= 0.348524 celldm(3)= 0.516447 celldm(4)= 0.604617 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 0.348524 0.000000 ) a(3) = ( 0.000000 0.312252 0.411359 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.869244 -2.177974 ) b(3) = ( 0.000000 0.000000 2.430968 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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. # 3 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) As 5.00 74.92160 As( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 53 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.4861937), wk = 0.0190476 k( 3) = ( 0.0000000 0.0000000 0.9723873), wk = 0.0190476 k( 4) = ( 0.0000000 0.4098920 -0.3111391), wk = 0.0190476 k( 5) = ( 0.0000000 0.4098920 0.1750545), wk = 0.0190476 k( 6) = ( 0.0000000 0.4098920 0.6612482), wk = 0.0190476 k( 7) = ( 0.0000000 0.4098920 -1.2835265), wk = 0.0190476 k( 8) = ( 0.0000000 0.4098920 -0.7973328), wk = 0.0190476 k( 9) = ( 0.0000000 0.8197840 -0.6222783), wk = 0.0190476 k( 10) = ( 0.0000000 0.8197840 -0.1360846), wk = 0.0190476 k( 11) = ( 0.0000000 0.8197840 0.3501091), wk = 0.0190476 k( 12) = ( 0.0000000 0.8197840 -1.5946656), wk = 0.0190476 k( 13) = ( 0.0000000 0.8197840 -1.1084719), wk = 0.0190476 k( 14) = ( 0.0000000 1.2296760 -0.9334174), wk = 0.0190476 k( 15) = ( 0.0000000 1.2296760 -0.4472237), wk = 0.0190476 k( 16) = ( 0.0000000 1.2296760 0.0389699), wk = 0.0190476 k( 17) = ( 0.0000000 1.2296760 -1.9058047), wk = 0.0190476 k( 18) = ( 0.0000000 1.2296760 -1.4196110), wk = 0.0190476 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.3333333 -0.0000000 0.4861937), wk = 0.0190476 k( 21) = ( 0.3333333 -0.0000000 0.9723873), wk = 0.0190476 k( 22) = ( 0.3333333 0.4098920 -0.3111391), wk = 0.0190476 k( 23) = ( 0.3333333 0.4098920 0.1750545), wk = 0.0190476 k( 24) = ( 0.3333333 0.4098920 0.6612482), wk = 0.0190476 k( 25) = ( 0.3333333 0.4098920 -1.2835265), wk = 0.0190476 k( 26) = ( 0.3333333 0.4098920 -0.7973328), wk = 0.0190476 k( 27) = ( 0.3333333 0.8197840 -0.6222783), wk = 0.0190476 k( 28) = ( 0.3333333 0.8197840 -0.1360846), wk = 0.0190476 k( 29) = ( 0.3333333 0.8197840 0.3501091), wk = 0.0190476 k( 30) = ( 0.3333333 0.8197840 -1.5946656), wk = 0.0190476 k( 31) = ( 0.3333333 0.8197840 -1.1084719), wk = 0.0190476 k( 32) = ( 0.3333333 1.2296760 -0.9334174), wk = 0.0190476 k( 33) = ( 0.3333333 1.2296760 -0.4472237), wk = 0.0190476 k( 34) = ( 0.3333333 1.2296760 0.0389699), wk = 0.0190476 k( 35) = ( 0.3333333 1.2296760 -1.9058047), wk = 0.0190476 k( 36) = ( 0.3333333 1.2296760 -1.4196110), wk = 0.0190476 k( 37) = ( 0.3333333 -0.0000000 -0.4861937), wk = 0.0190476 k( 38) = ( 0.3333333 -0.0000000 -0.9723873), wk = 0.0190476 k( 39) = ( 0.3333333 -0.4098920 0.3111391), wk = 0.0190476 k( 40) = ( 0.3333333 -0.4098920 -0.1750545), wk = 0.0190476 k( 41) = ( 0.3333333 -0.4098920 -0.6612482), wk = 0.0190476 k( 42) = ( 0.3333333 -0.4098920 1.2835265), wk = 0.0190476 k( 43) = ( 0.3333333 -0.4098920 0.7973328), wk = 0.0190476 k( 44) = ( 0.3333333 -0.8197840 0.6222783), wk = 0.0190476 k( 45) = ( 0.3333333 -0.8197840 0.1360846), wk = 0.0190476 k( 46) = ( 0.3333333 -0.8197840 -0.3501091), wk = 0.0190476 k( 47) = ( 0.3333333 -0.8197840 1.5946656), wk = 0.0190476 k( 48) = ( 0.3333333 -0.8197840 1.1084719), wk = 0.0190476 k( 49) = ( 0.3333333 -1.2296760 0.9334174), wk = 0.0190476 k( 50) = ( 0.3333333 -1.2296760 0.4472237), wk = 0.0190476 k( 51) = ( 0.3333333 -1.2296760 -0.0389699), wk = 0.0190476 k( 52) = ( 0.3333333 -1.2296760 1.9058047), wk = 0.0190476 k( 53) = ( 0.3333333 -1.2296760 1.4196110), wk = 0.0190476 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0190476 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0190476 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0190476 k( 7) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0190476 k( 8) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0190476 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0190476 k( 10) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0190476 k( 11) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0190476 k( 12) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0190476 k( 13) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0190476 k( 14) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0190476 k( 15) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0190476 k( 16) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0190476 k( 17) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0190476 k( 18) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0190476 k( 19) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0190476 k( 20) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0190476 k( 21) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0190476 k( 22) = ( 0.3333333 0.1428571 -0.0000000), wk = 0.0190476 k( 23) = ( 0.3333333 0.1428571 0.2000000), wk = 0.0190476 k( 24) = ( 0.3333333 0.1428571 0.4000000), wk = 0.0190476 k( 25) = ( 0.3333333 0.1428571 -0.4000000), wk = 0.0190476 k( 26) = ( 0.3333333 0.1428571 -0.2000000), wk = 0.0190476 k( 27) = ( 0.3333333 0.2857143 -0.0000000), wk = 0.0190476 k( 28) = ( 0.3333333 0.2857143 0.2000000), wk = 0.0190476 k( 29) = ( 0.3333333 0.2857143 0.4000000), wk = 0.0190476 k( 30) = ( 0.3333333 0.2857143 -0.4000000), wk = 0.0190476 k( 31) = ( 0.3333333 0.2857143 -0.2000000), wk = 0.0190476 k( 32) = ( 0.3333333 0.4285714 0.0000000), wk = 0.0190476 k( 33) = ( 0.3333333 0.4285714 0.2000000), wk = 0.0190476 k( 34) = ( 0.3333333 0.4285714 0.4000000), wk = 0.0190476 k( 35) = ( 0.3333333 0.4285714 -0.4000000), wk = 0.0190476 k( 36) = ( 0.3333333 0.4285714 -0.2000000), wk = 0.0190476 k( 37) = ( 0.3333333 -0.0000000 -0.2000000), wk = 0.0190476 k( 38) = ( 0.3333333 -0.0000000 -0.4000000), wk = 0.0190476 k( 39) = ( 0.3333333 -0.1428571 0.0000000), wk = 0.0190476 k( 40) = ( 0.3333333 -0.1428571 -0.2000000), wk = 0.0190476 k( 41) = ( 0.3333333 -0.1428571 -0.4000000), wk = 0.0190476 k( 42) = ( 0.3333333 -0.1428571 0.4000000), wk = 0.0190476 k( 43) = ( 0.3333333 -0.1428571 0.2000000), wk = 0.0190476 k( 44) = ( 0.3333333 -0.2857143 0.0000000), wk = 0.0190476 k( 45) = ( 0.3333333 -0.2857143 -0.2000000), wk = 0.0190476 k( 46) = ( 0.3333333 -0.2857143 -0.4000000), wk = 0.0190476 k( 47) = ( 0.3333333 -0.2857143 0.4000000), wk = 0.0190476 k( 48) = ( 0.3333333 -0.2857143 0.2000000), wk = 0.0190476 k( 49) = ( 0.3333333 -0.4285714 0.0000000), wk = 0.0190476 k( 50) = ( 0.3333333 -0.4285714 -0.2000000), wk = 0.0190476 k( 51) = ( 0.3333333 -0.4285714 -0.4000000), wk = 0.0190476 k( 52) = ( 0.3333333 -0.4285714 0.4000000), wk = 0.0190476 k( 53) = ( 0.3333333 -0.4285714 0.2000000), wk = 0.0190476 Dense grid: 215627 G-vectors FFT dimensions: ( 144, 50, 75) Smooth grid: 95273 G-vectors FFT dimensions: ( 120, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 334, 134) NL pseudopotentials 0.92 Mb ( 167, 360) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.02 Mb ( 2996) G-vector shells 0.02 Mb ( 2914) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.73 Mb ( 334, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.47 Mb ( 360, 2, 134) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 111.99674, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 21.5 secs per-process dynamical memory: 9.2 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 70.1 secs total energy = -546.89142485 Ry Harris-Foulkes estimate = -551.55924943 Ry estimated scf accuracy < 6.12245186 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-03, avg # of iterations = 4.0 total cpu time spent up to now is 146.0 secs total energy = -547.69551590 Ry Harris-Foulkes estimate = -553.34472989 Ry estimated scf accuracy < 13.35847900 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-03, avg # of iterations = 4.5 total cpu time spent up to now is 199.8 secs total energy = -549.48640063 Ry Harris-Foulkes estimate = -549.64527357 Ry estimated scf accuracy < 0.52735095 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 4.0 negative rho (up, down): 1.330E-05 0.000E+00 total cpu time spent up to now is 275.8 secs total energy = -550.33940905 Ry Harris-Foulkes estimate = -550.44243066 Ry estimated scf accuracy < 0.31785677 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 1.0 negative rho (up, down): 2.709E-04 0.000E+00 total cpu time spent up to now is 315.3 secs total energy = -550.31739415 Ry Harris-Foulkes estimate = -550.35574435 Ry estimated scf accuracy < 0.09433586 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-05, avg # of iterations = 3.1 negative rho (up, down): 6.212E-04 0.000E+00 total cpu time spent up to now is 378.8 secs total energy = -550.36395662 Ry Harris-Foulkes estimate = -550.37073890 Ry estimated scf accuracy < 0.02257992 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 1.5 negative rho (up, down): 1.519E-03 0.000E+00 total cpu time spent up to now is 418.1 secs total energy = -550.36258643 Ry Harris-Foulkes estimate = -550.36514025 Ry estimated scf accuracy < 0.00776344 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-06, avg # of iterations = 4.1 negative rho (up, down): 2.177E-03 0.000E+00 total cpu time spent up to now is 488.3 secs total energy = -550.36584904 Ry Harris-Foulkes estimate = -550.36610914 Ry estimated scf accuracy < 0.00097987 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-07, avg # of iterations = 2.1 negative rho (up, down): 4.839E-03 0.000E+00 total cpu time spent up to now is 532.5 secs total energy = -550.36604249 Ry Harris-Foulkes estimate = -550.36594181 Ry estimated scf accuracy < 0.00023903 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 5.3 negative rho (up, down): 6.444E-03 0.000E+00 total cpu time spent up to now is 618.8 secs total energy = -550.36643820 Ry Harris-Foulkes estimate = -550.36640692 Ry estimated scf accuracy < 0.00045102 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 2.5 negative rho (up, down): 2.883E-03 0.000E+00 total cpu time spent up to now is 669.1 secs total energy = -550.36609985 Ry Harris-Foulkes estimate = -550.36647482 Ry estimated scf accuracy < 0.00019672 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 3.0 negative rho (up, down): 5.727E-04 0.000E+00 total cpu time spent up to now is 736.9 secs total energy = -550.36503492 Ry Harris-Foulkes estimate = -550.36630261 Ry estimated scf accuracy < 0.00100922 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 3.1 total cpu time spent up to now is 808.1 secs total energy = -550.36233282 Ry Harris-Foulkes estimate = -550.36553849 Ry estimated scf accuracy < 0.00013915 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 4.0 total cpu time spent up to now is 889.6 secs total energy = -550.36455681 Ry Harris-Foulkes estimate = -550.36480017 Ry estimated scf accuracy < 0.00155304 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 948.0 secs total energy = -550.36474168 Ry Harris-Foulkes estimate = -550.36463860 Ry estimated scf accuracy < 0.00094860 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1002.1 secs total energy = -550.36431244 Ry Harris-Foulkes estimate = -550.36481848 Ry estimated scf accuracy < 0.00114863 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 4.0 negative rho (up, down): 1.660E-06 0.000E+00 total cpu time spent up to now is 1085.3 secs total energy = -550.36467963 Ry Harris-Foulkes estimate = -550.36463151 Ry estimated scf accuracy < 0.00003694 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 4.0 negative rho (up, down): 3.212E-04 0.000E+00 total cpu time spent up to now is 1164.5 secs total energy = -550.36322124 Ry Harris-Foulkes estimate = -550.36491136 Ry estimated scf accuracy < 0.00047172 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 4.0 negative rho (up, down): 2.367E-03 0.000E+00 total cpu time spent up to now is 1243.9 secs total energy = -550.36343931 Ry Harris-Foulkes estimate = -550.36450974 Ry estimated scf accuracy < 0.00005045 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 4.0 negative rho (up, down): 2.691E-03 0.000E+00 total cpu time spent up to now is 1323.9 secs total energy = -550.36513543 Ry Harris-Foulkes estimate = -550.36539025 Ry estimated scf accuracy < 0.00011595 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.0 negative rho (up, down): 1.430E-03 0.000E+00 total cpu time spent up to now is 1396.3 secs total energy = -550.36532382 Ry Harris-Foulkes estimate = -550.36562836 Ry estimated scf accuracy < 0.00007618 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.0 negative rho (up, down): 2.308E-04 0.000E+00 total cpu time spent up to now is 1457.9 secs total energy = -550.36474355 Ry Harris-Foulkes estimate = -550.36549851 Ry estimated scf accuracy < 0.00006417 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.0 negative rho (up, down): 3.206E-07 0.000E+00 total cpu time spent up to now is 1523.0 secs total energy = -550.36437167 Ry Harris-Foulkes estimate = -550.36507745 Ry estimated scf accuracy < 0.00004798 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1587.3 secs total energy = -550.36332220 Ry Harris-Foulkes estimate = -550.36471894 Ry estimated scf accuracy < 0.00003379 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1654.9 secs total energy = -550.36430144 Ry Harris-Foulkes estimate = -550.36411615 Ry estimated scf accuracy < 0.00004096 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.0 negative rho (up, down): 3.954E-03 0.000E+00 total cpu time spent up to now is 1711.7 secs total energy = -550.36183947 Ry Harris-Foulkes estimate = -550.36448009 Ry estimated scf accuracy < 0.00004030 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 4.0 negative rho (up, down): 4.735E-03 0.000E+00 total cpu time spent up to now is 1790.0 secs total energy = -550.36579020 Ry Harris-Foulkes estimate = -550.36563489 Ry estimated scf accuracy < 0.00004586 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 2.0 negative rho (up, down): 4.598E-03 0.000E+00 total cpu time spent up to now is 1840.5 secs total energy = -550.36573868 Ry Harris-Foulkes estimate = -550.36579968 Ry estimated scf accuracy < 0.00004794 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 2.0 negative rho (up, down): 1.395E-03 0.000E+00 total cpu time spent up to now is 1891.8 secs total energy = -550.36303964 Ry Harris-Foulkes estimate = -550.36575936 Ry estimated scf accuracy < 0.00005121 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 4.0 negative rho (up, down): 1.183E-02 0.000E+00 total cpu time spent up to now is 1969.1 secs total energy = -550.36397693 Ry Harris-Foulkes estimate = -550.36490093 Ry estimated scf accuracy < 0.00004803 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 4.0 negative rho (up, down): 1.351E-02 0.000E+00 total cpu time spent up to now is 2044.3 secs total energy = -550.36563911 Ry Harris-Foulkes estimate = -550.36581497 Ry estimated scf accuracy < 0.00004595 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.0 negative rho (up, down): 1.805E-02 0.000E+00 total cpu time spent up to now is 2105.2 secs total energy = -550.36585654 Ry Harris-Foulkes estimate = -550.36574508 Ry estimated scf accuracy < 0.00004298 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.0 negative rho (up, down): 4.612E-03 0.000E+00 total cpu time spent up to now is 2168.0 secs total energy = -550.36342697 Ry Harris-Foulkes estimate = -550.36610610 Ry estimated scf accuracy < 0.00005554 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 4.0 negative rho (up, down): 9.923E-04 0.000E+00 total cpu time spent up to now is 2245.1 secs total energy = -550.35867181 Ry Harris-Foulkes estimate = -550.36518391 Ry estimated scf accuracy < 0.00005378 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 4.0 negative rho (up, down): 5.944E-03 0.000E+00 total cpu time spent up to now is 2320.1 secs total energy = -550.36269365 Ry Harris-Foulkes estimate = -550.36355911 Ry estimated scf accuracy < 0.00003996 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.0 negative rho (up, down): 9.831E-03 0.000E+00 total cpu time spent up to now is 2386.7 secs total energy = -550.36272295 Ry Harris-Foulkes estimate = -550.36328235 Ry estimated scf accuracy < 0.00004019 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.0 negative rho (up, down): 9.343E-03 0.000E+00 total cpu time spent up to now is 2453.8 secs total energy = -550.36312697 Ry Harris-Foulkes estimate = -550.36310599 Ry estimated scf accuracy < 0.00005153 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 2.0 negative rho (up, down): 9.281E-03 0.000E+00 total cpu time spent up to now is 2504.4 secs total energy = -550.36312470 Ry Harris-Foulkes estimate = -550.36315210 Ry estimated scf accuracy < 0.00005233 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.0 negative rho (up, down): 1.543E-02 0.000E+00 total cpu time spent up to now is 2560.0 secs total energy = -550.36255100 Ry Harris-Foulkes estimate = -550.36318395 Ry estimated scf accuracy < 0.00005134 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.0 negative rho (up, down): 1.095E-02 0.000E+00 total cpu time spent up to now is 2627.6 secs total energy = -550.36322453 Ry Harris-Foulkes estimate = -550.36319900 Ry estimated scf accuracy < 0.00004901 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.0 negative rho (up, down): 2.115E-02 0.000E+00 total cpu time spent up to now is 2687.8 secs total energy = -550.36260972 Ry Harris-Foulkes estimate = -550.36328563 Ry estimated scf accuracy < 0.00005803 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.0 negative rho (up, down): 8.197E-03 0.000E+00 total cpu time spent up to now is 2757.2 secs total energy = -550.35949905 Ry Harris-Foulkes estimate = -550.36346562 Ry estimated scf accuracy < 0.00004932 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 4.0 negative rho (up, down): 8.788E-03 0.000E+00 total cpu time spent up to now is 2834.5 secs total energy = -550.36417496 Ry Harris-Foulkes estimate = -550.36453521 Ry estimated scf accuracy < 0.00002841 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 3.0 negative rho (up, down): 7.879E-03 0.000E+00 total cpu time spent up to now is 2900.9 secs total energy = -550.36447108 Ry Harris-Foulkes estimate = -550.36443177 Ry estimated scf accuracy < 0.00003484 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 2.0 negative rho (up, down): 1.269E-02 0.000E+00 total cpu time spent up to now is 2951.8 secs total energy = -550.36359885 Ry Harris-Foulkes estimate = -550.36448666 Ry estimated scf accuracy < 0.00002949 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 3.1 negative rho (up, down): 1.448E-02 0.000E+00 total cpu time spent up to now is 3020.2 secs total energy = -550.36458225 Ry Harris-Foulkes estimate = -550.36459317 Ry estimated scf accuracy < 0.00002383 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 3.0 negative rho (up, down): 1.079E-02 0.000E+00 total cpu time spent up to now is 3074.7 secs total energy = -550.36457235 Ry Harris-Foulkes estimate = -550.36465338 Ry estimated scf accuracy < 0.00002284 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 3.0 negative rho (up, down): 1.088E-02 0.000E+00 total cpu time spent up to now is 3129.0 secs total energy = -550.36469279 Ry Harris-Foulkes estimate = -550.36465014 Ry estimated scf accuracy < 0.00002384 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 2.0 negative rho (up, down): 6.885E-03 0.000E+00 total cpu time spent up to now is 3178.9 secs total energy = -550.36450894 Ry Harris-Foulkes estimate = -550.36470123 Ry estimated scf accuracy < 0.00002388 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 3.0 negative rho (up, down): 5.710E-03 0.000E+00 total cpu time spent up to now is 3236.1 secs total energy = -550.36463243 Ry Harris-Foulkes estimate = -550.36463774 Ry estimated scf accuracy < 0.00002242 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.0 negative rho (up, down): 1.197E-02 0.000E+00 total cpu time spent up to now is 3284.1 secs total energy = -550.36450652 Ry Harris-Foulkes estimate = -550.36464573 Ry estimated scf accuracy < 0.00002328 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.0 negative rho (up, down): 9.592E-03 0.000E+00 total cpu time spent up to now is 3349.3 secs total energy = -550.36465975 Ry Harris-Foulkes estimate = -550.36494077 Ry estimated scf accuracy < 0.00002483 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.0 negative rho (up, down): 8.978E-03 0.000E+00 total cpu time spent up to now is 3407.6 secs total energy = -550.36475776 Ry Harris-Foulkes estimate = -550.36476423 Ry estimated scf accuracy < 0.00002488 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.0 negative rho (up, down): 8.457E-03 0.000E+00 total cpu time spent up to now is 3452.8 secs total energy = -550.36469656 Ry Harris-Foulkes estimate = -550.36476121 Ry estimated scf accuracy < 0.00002349 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.0 negative rho (up, down): 8.565E-03 0.000E+00 total cpu time spent up to now is 3501.1 secs total energy = -550.36469707 Ry Harris-Foulkes estimate = -550.36470778 Ry estimated scf accuracy < 0.00002306 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.0 negative rho (up, down): 7.480E-03 0.000E+00 total cpu time spent up to now is 3542.5 secs total energy = -550.36469297 Ry Harris-Foulkes estimate = -550.36469920 Ry estimated scf accuracy < 0.00002298 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.0 negative rho (up, down): 7.558E-03 0.000E+00 total cpu time spent up to now is 3591.4 secs total energy = -550.36469010 Ry Harris-Foulkes estimate = -550.36470418 Ry estimated scf accuracy < 0.00002287 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 1.8 negative rho (up, down): 6.793E-03 0.000E+00 total cpu time spent up to now is 3629.7 secs total energy = -550.36471791 Ry Harris-Foulkes estimate = -550.36469108 Ry estimated scf accuracy < 0.00002289 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.0 negative rho (up, down): 8.729E-03 0.000E+00 total cpu time spent up to now is 3680.1 secs total energy = -550.36467321 Ry Harris-Foulkes estimate = -550.36473113 Ry estimated scf accuracy < 0.00002314 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.0 negative rho (up, down): 8.517E-03 0.000E+00 total cpu time spent up to now is 3731.5 secs total energy = -550.36440687 Ry Harris-Foulkes estimate = -550.36470573 Ry estimated scf accuracy < 0.00002316 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.0 negative rho (up, down): 1.094E-02 0.000E+00 total cpu time spent up to now is 3793.7 secs total energy = -550.36456983 Ry Harris-Foulkes estimate = -550.36451602 Ry estimated scf accuracy < 0.00002342 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.0 negative rho (up, down): 2.500E-02 0.000E+00 total cpu time spent up to now is 3852.2 secs total energy = -550.36410281 Ry Harris-Foulkes estimate = -550.36464392 Ry estimated scf accuracy < 0.00002153 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 3.0 negative rho (up, down): 2.990E-02 0.000E+00 total cpu time spent up to now is 3917.9 secs total energy = -550.36465788 Ry Harris-Foulkes estimate = -550.36463410 Ry estimated scf accuracy < 0.00002129 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 3.0 negative rho (up, down): 3.129E-02 0.000E+00 total cpu time spent up to now is 3981.1 secs total energy = -550.36475719 Ry Harris-Foulkes estimate = -550.36475696 Ry estimated scf accuracy < 0.00002068 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 3.0 negative rho (up, down): 3.463E-02 0.000E+00 total cpu time spent up to now is 4046.4 secs total energy = -550.36489906 Ry Harris-Foulkes estimate = -550.36487718 Ry estimated scf accuracy < 0.00001866 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 3.483E-02 0.000E+00 total cpu time spent up to now is 4104.2 secs total energy = -550.36470758 Ry Harris-Foulkes estimate = -550.36494423 Ry estimated scf accuracy < 0.00002115 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 3.233E-02 0.000E+00 total cpu time spent up to now is 4167.7 secs total energy = -550.36468270 Ry Harris-Foulkes estimate = -550.36481567 Ry estimated scf accuracy < 0.00002024 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 2.222E-02 0.000E+00 total cpu time spent up to now is 4223.9 secs total energy = -550.36280903 Ry Harris-Foulkes estimate = -550.36472347 Ry estimated scf accuracy < 0.00001940 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 2.503E-02 0.000E+00 total cpu time spent up to now is 4297.1 secs total energy = -550.36425572 Ry Harris-Foulkes estimate = -550.36413992 Ry estimated scf accuracy < 0.00002108 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 2.613E-02 0.000E+00 total cpu time spent up to now is 4352.6 secs total energy = -550.36426793 Ry Harris-Foulkes estimate = -550.36429061 Ry estimated scf accuracy < 0.00002098 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 5.164E-02 0.000E+00 total cpu time spent up to now is 4406.3 secs total energy = -550.36359833 Ry Harris-Foulkes estimate = -550.36430234 Ry estimated scf accuracy < 0.00002138 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 6.640E-02 0.000E+00 total cpu time spent up to now is 4479.2 secs total energy = -550.36403996 Ry Harris-Foulkes estimate = -550.36481448 Ry estimated scf accuracy < 0.00004012 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 4.959E-02 0.000E+00 total cpu time spent up to now is 4555.2 secs total energy = -550.36398867 Ry Harris-Foulkes estimate = -550.36546893 Ry estimated scf accuracy < 0.00007647 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 5.801E-02 0.000E+00 total cpu time spent up to now is 4628.1 secs total energy = -550.36459447 Ry Harris-Foulkes estimate = -550.36490538 Ry estimated scf accuracy < 0.00004394 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.3 negative rho (up, down): 4.579E-02 0.000E+00 total cpu time spent up to now is 4695.7 secs total energy = -550.36432703 Ry Harris-Foulkes estimate = -550.36491430 Ry estimated scf accuracy < 0.00004632 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 4.524E-02 0.000E+00 total cpu time spent up to now is 4761.8 secs total energy = -550.36467130 Ry Harris-Foulkes estimate = -550.36462797 Ry estimated scf accuracy < 0.00003159 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.9 negative rho (up, down): 4.070E-02 0.000E+00 total cpu time spent up to now is 4814.1 secs total energy = -550.36391632 Ry Harris-Foulkes estimate = -550.36468934 Ry estimated scf accuracy < 0.00003069 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.1 negative rho (up, down): 2.944E-02 0.000E+00 total cpu time spent up to now is 4881.4 secs total energy = -550.36213697 Ry Harris-Foulkes estimate = -550.36434839 Ry estimated scf accuracy < 0.00002990 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 3.097E-02 0.000E+00 total cpu time spent up to now is 4955.7 secs total energy = -550.36378247 Ry Harris-Foulkes estimate = -550.36367071 Ry estimated scf accuracy < 0.00002781 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.0 negative rho (up, down): 3.589E-02 0.000E+00 total cpu time spent up to now is 5003.9 secs total energy = -550.36315822 Ry Harris-Foulkes estimate = -550.36378803 Ry estimated scf accuracy < 0.00002989 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.3 negative rho (up, down): 3.198E-02 0.000E+00 total cpu time spent up to now is 5071.9 secs total energy = -550.36333991 Ry Harris-Foulkes estimate = -550.36362593 Ry estimated scf accuracy < 0.00003998 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.2 negative rho (up, down): 2.641E-02 0.000E+00 total cpu time spent up to now is 5138.7 secs total energy = -550.36341706 Ry Harris-Foulkes estimate = -550.36380722 Ry estimated scf accuracy < 0.00003129 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 3.592E-02 0.000E+00 total cpu time spent up to now is 5203.2 secs total energy = -550.36272047 Ry Harris-Foulkes estimate = -550.36358137 Ry estimated scf accuracy < 0.00003244 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.3 negative rho (up, down): 3.471E-02 0.000E+00 total cpu time spent up to now is 5272.3 secs total energy = -550.36217762 Ry Harris-Foulkes estimate = -550.36326685 Ry estimated scf accuracy < 0.00004034 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 3.399E-02 0.000E+00 total cpu time spent up to now is 5349.6 secs total energy = -550.36382129 Ry Harris-Foulkes estimate = -550.36388017 Ry estimated scf accuracy < 0.00002585 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 3.753E-02 0.000E+00 total cpu time spent up to now is 5404.3 secs total energy = -550.36295686 Ry Harris-Foulkes estimate = -550.36384396 Ry estimated scf accuracy < 0.00002564 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 4.086E-02 0.000E+00 total cpu time spent up to now is 5479.4 secs total energy = -550.36434692 Ry Harris-Foulkes estimate = -550.36433797 Ry estimated scf accuracy < 0.00002133 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 3.390E-02 0.000E+00 total cpu time spent up to now is 5546.1 secs total energy = -550.36248935 Ry Harris-Foulkes estimate = -550.36458090 Ry estimated scf accuracy < 0.00002250 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 4.129E-02 0.000E+00 total cpu time spent up to now is 5622.2 secs total energy = -550.36194433 Ry Harris-Foulkes estimate = -550.36397087 Ry estimated scf accuracy < 0.00002473 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 4.331E-02 0.000E+00 total cpu time spent up to now is 5697.9 secs total energy = -550.36353105 Ry Harris-Foulkes estimate = -550.36342287 Ry estimated scf accuracy < 0.00004053 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.2 negative rho (up, down): 3.580E-02 0.000E+00 total cpu time spent up to now is 5747.9 secs total energy = -550.36322918 Ry Harris-Foulkes estimate = -550.36354419 Ry estimated scf accuracy < 0.00004150 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.4 negative rho (up, down): 3.563E-02 0.000E+00 total cpu time spent up to now is 5817.0 secs total energy = -550.36384619 Ry Harris-Foulkes estimate = -550.36381874 Ry estimated scf accuracy < 0.00003112 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 4.379E-02 0.000E+00 total cpu time spent up to now is 5871.1 secs total energy = -550.36294912 Ry Harris-Foulkes estimate = -550.36386043 Ry estimated scf accuracy < 0.00002863 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.8 negative rho (up, down): 5.399E-02 0.000E+00 total cpu time spent up to now is 5944.4 secs total energy = -550.36262134 Ry Harris-Foulkes estimate = -550.36359467 Ry estimated scf accuracy < 0.00004078 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 5.785E-02 0.000E+00 total cpu time spent up to now is 6019.3 secs total energy = -550.36302198 Ry Harris-Foulkes estimate = -550.36331010 Ry estimated scf accuracy < 0.00006111 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 4.694E-02 0.000E+00 total cpu time spent up to now is 6085.0 secs total energy = -550.34607454 Ry Harris-Foulkes estimate = -550.36321253 Ry estimated scf accuracy < 0.00006308 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 5.0 negative rho (up, down): 3.279E-02 0.000E+00 total cpu time spent up to now is 6173.0 secs total energy = -550.36224710 Ry Harris-Foulkes estimate = -550.36442135 Ry estimated scf accuracy < 0.00003122 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 5.812E-02 0.000E+00 total cpu time spent up to now is 6251.4 secs total energy = -550.35473982 Ry Harris-Foulkes estimate = -550.36428423 Ry estimated scf accuracy < 0.00002551 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 1.275E-01 0.000E+00 total cpu time spent up to now is 6334.6 secs total energy = -550.35813906 Ry Harris-Foulkes estimate = -550.36287572 Ry estimated scf accuracy < 0.00007342 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.2 negative rho (up, down): 3.260E-02 0.000E+00 total cpu time spent up to now is 6418.9 secs total energy = -550.33723745 Ry Harris-Foulkes estimate = -550.36418766 Ry estimated scf accuracy < 0.00059874 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbAsO3.save init_run : 34.46s CPU 19.37s WALL ( 1 calls) electrons : 8926.29s CPU 6397.58s WALL ( 1 calls) Called by init_run: wfcinit : 32.48s CPU 18.10s WALL ( 1 calls) potinit : 0.24s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 7365.48s CPU 5582.94s WALL ( 100 calls) sum_band : 1519.76s CPU 792.19s WALL ( 100 calls) v_of_rho : 4.14s CPU 2.14s WALL ( 101 calls) v_h : 0.33s CPU 0.15s WALL ( 101 calls) v_xc : 3.80s CPU 1.99s WALL ( 101 calls) newd : 31.89s CPU 17.53s WALL ( 101 calls) mix_rho : 2.78s CPU 1.41s WALL ( 100 calls) Called by c_bands: init_us_2 : 11.50s CPU 5.88s WALL ( 10653 calls) cegterg : 7233.68s CPU 5514.49s WALL ( 5300 calls) Called by sum_band: sum_band:bec : 119.69s CPU 60.65s WALL ( 5300 calls) addusdens : 12.17s CPU 8.00s WALL ( 100 calls) Called by *egterg: h_psi : 5049.17s CPU 3542.75s WALL ( 22028 calls) s_psi : 281.67s CPU 220.22s WALL ( 22028 calls) g_psi : 4.23s CPU 3.77s WALL ( 16675 calls) cdiaghg : 1263.84s CPU 1195.09s WALL ( 21975 calls) cegterg:over : 241.09s CPU 240.79s WALL ( 16675 calls) cegterg:upda : 169.06s CPU 142.62s WALL ( 16675 calls) cegterg:last : 61.60s CPU 61.11s WALL ( 6152 calls) cdiaghg:chol : 47.80s CPU 46.74s WALL ( 21975 calls) cdiaghg:inve : 38.68s CPU 36.75s WALL ( 21975 calls) cdiaghg:para : 87.39s CPU 84.36s WALL ( 43950 calls) Called by h_psi: h_psi:vloc : 4448.92s CPU 3088.68s WALL ( 22028 calls) h_psi:vnl : 592.17s CPU 448.67s WALL ( 22028 calls) add_vuspsi : 293.39s CPU 219.31s WALL ( 22028 calls) General routines calbec : 453.14s CPU 308.24s WALL ( 27328 calls) fft : 10.76s CPU 5.63s WALL ( 3123 calls) ffts : 1.20s CPU 0.65s WALL ( 804 calls) fftw : 5422.76s CPU 3559.95s WALL (11234784 calls) interpolate : 3.61s CPU 1.90s WALL ( 804 calls) davcio : 0.04s CPU 0.44s WALL ( 71 calls) Parallel routines fft_scatter : 3515.28s CPU 2494.88s WALL (11238711 calls) PWSCF : 2h29m CPU 1h47m WALL This run was terminated on: 19: 9:48 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=