Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23: 4 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 band group 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 70 41 11 5968 2705 401 Max 71 42 12 5973 2744 410 Sum 2525 1495 417 214911 98001 14585 bravais-lattice index = 14 lattice parameter (alat) = 9.3201 a.u. unit-cell volume = 2181.5136 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 48.0000 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)= 9.320129 celldm(2)= 1.126723 celldm(3)= 2.391525 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.126723 0.000000 ) a(3) = ( 0.000000 0.000000 2.391525 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.887529 -0.000000 ) b(3) = ( 0.000000 0.000000 0.418143 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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) Nb 13.00 92.90640 Nb( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 ) ( -1.1957624 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5633617 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1957624 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5633617 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1393811), wk = 0.0333333 k( 3) = ( 0.0000000 0.2218823 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2218823 0.1393811), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4437646 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4437646 0.1393811), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1393811), wk = 0.0666667 k( 9) = ( 0.2000000 0.2218823 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2218823 0.1393811), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4437646 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4437646 0.1393811), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1393811), wk = 0.0666667 k( 15) = ( 0.4000000 0.2218823 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2218823 0.1393811), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4437646 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4437646 0.1393811), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 214911 G-vectors FFT dimensions: ( 54, 64, 128) Smooth grid: 98001 G-vectors FFT dimensions: ( 45, 48, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.17 Mb ( 704, 202) NL pseudopotentials 2.66 Mb ( 352, 496) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.05 Mb ( 5972) G-vector shells 0.02 Mb ( 2902) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.68 Mb ( 704, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 3.06 Mb ( 496, 2, 202) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 167.99234, renormalised to 168.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 32.1 secs total energy = -1066.61541461 Ry Harris-Foulkes estimate = -1073.77259515 Ry estimated scf accuracy < 9.27519211 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 4.0 total cpu time spent up to now is 70.9 secs total energy = -1063.65874587 Ry Harris-Foulkes estimate = -1078.08543850 Ry estimated scf accuracy < 41.06544524 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 4.0 total cpu time spent up to now is 101.6 secs total energy = -1071.60903133 Ry Harris-Foulkes estimate = -1072.31112171 Ry estimated scf accuracy < 2.06374546 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.3 total cpu time spent up to now is 121.2 secs total energy = -1071.63137017 Ry Harris-Foulkes estimate = -1071.78468025 Ry estimated scf accuracy < 0.51824855 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 4.4 total cpu time spent up to now is 155.7 secs total energy = -1071.78174898 Ry Harris-Foulkes estimate = -1071.81470885 Ry estimated scf accuracy < 0.08081475 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-05, avg # of iterations = 4.3 negative rho (up, down): 2.904E-04 0.000E+00 total cpu time spent up to now is 179.7 secs total energy = -1071.78900194 Ry Harris-Foulkes estimate = -1071.79812115 Ry estimated scf accuracy < 0.02295039 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 4.2 negative rho (up, down): 5.215E-04 0.000E+00 total cpu time spent up to now is 208.2 secs total energy = -1071.79517472 Ry Harris-Foulkes estimate = -1071.79777146 Ry estimated scf accuracy < 0.00699879 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-06, avg # of iterations = 3.1 negative rho (up, down): 1.019E-03 0.000E+00 total cpu time spent up to now is 229.9 secs total energy = -1071.79596002 Ry Harris-Foulkes estimate = -1071.79620917 Ry estimated scf accuracy < 0.00118188 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-07, avg # of iterations = 4.7 negative rho (up, down): 1.907E-03 0.000E+00 total cpu time spent up to now is 265.5 secs total energy = -1071.79673841 Ry Harris-Foulkes estimate = -1071.79677742 Ry estimated scf accuracy < 0.00072022 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 3.0 negative rho (up, down): 3.545E-03 0.000E+00 total cpu time spent up to now is 290.6 secs total energy = -1071.79704656 Ry Harris-Foulkes estimate = -1071.79689929 Ry estimated scf accuracy < 0.00022941 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 3.0 negative rho (up, down): 2.836E-03 0.000E+00 total cpu time spent up to now is 316.3 secs total energy = -1071.79703174 Ry Harris-Foulkes estimate = -1071.79715964 Ry estimated scf accuracy < 0.00009912 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, avg # of iterations = 2.0 negative rho (up, down): 5.061E-04 0.000E+00 total cpu time spent up to now is 338.2 secs total energy = -1071.79572262 Ry Harris-Foulkes estimate = -1071.79704807 Ry estimated scf accuracy < 0.00013270 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, avg # of iterations = 3.3 negative rho (up, down): 1.788E-06 0.000E+00 total cpu time spent up to now is 370.7 secs total energy = -1071.79518059 Ry Harris-Foulkes estimate = -1071.79636529 Ry estimated scf accuracy < 0.00028525 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, avg # of iterations = 3.9 total cpu time spent up to now is 405.3 secs total energy = -1071.79412271 Ry Harris-Foulkes estimate = -1071.79579609 Ry estimated scf accuracy < 0.00006667 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-08, avg # of iterations = 3.0 total cpu time spent up to now is 436.3 secs total energy = -1071.79508657 Ry Harris-Foulkes estimate = -1071.79522669 Ry estimated scf accuracy < 0.00003014 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 2.9 total cpu time spent up to now is 462.3 secs total energy = -1071.79463451 Ry Harris-Foulkes estimate = -1071.79517288 Ry estimated scf accuracy < 0.00002919 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 3.9 negative rho (up, down): 5.355E-06 0.000E+00 total cpu time spent up to now is 497.0 secs total energy = -1071.79467366 Ry Harris-Foulkes estimate = -1071.79524650 Ry estimated scf accuracy < 0.00007500 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 4.0 negative rho (up, down): 3.574E-05 0.000E+00 total cpu time spent up to now is 532.6 secs total energy = -1071.79548374 Ry Harris-Foulkes estimate = -1071.79541077 Ry estimated scf accuracy < 0.00002750 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.0 negative rho (up, down): 2.840E-03 0.000E+00 total cpu time spent up to now is 559.1 secs total energy = -1071.79525107 Ry Harris-Foulkes estimate = -1071.79550565 Ry estimated scf accuracy < 0.00003630 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.9 negative rho (up, down): 4.387E-03 0.000E+00 total cpu time spent up to now is 594.9 secs total energy = -1071.79607500 Ry Harris-Foulkes estimate = -1071.79603911 Ry estimated scf accuracy < 0.00003973 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.1 negative rho (up, down): 1.493E-03 0.000E+00 total cpu time spent up to now is 625.9 secs total energy = -1071.79587050 Ry Harris-Foulkes estimate = -1071.79625004 Ry estimated scf accuracy < 0.00003512 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.0 negative rho (up, down): 5.202E-03 0.000E+00 total cpu time spent up to now is 654.7 secs total energy = -1071.79609152 Ry Harris-Foulkes estimate = -1071.79601329 Ry estimated scf accuracy < 0.00002724 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.3 negative rho (up, down): 2.504E-06 0.000E+00 total cpu time spent up to now is 684.9 secs total energy = -1071.79205759 Ry Harris-Foulkes estimate = -1071.79630331 Ry estimated scf accuracy < 0.00003135 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 total cpu time spent up to now is 724.2 secs total energy = -1071.79487387 Ry Harris-Foulkes estimate = -1071.79514750 Ry estimated scf accuracy < 0.00003120 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 4.472E-05 0.000E+00 total cpu time spent up to now is 752.5 secs total energy = -1071.79401360 Ry Harris-Foulkes estimate = -1071.79503568 Ry estimated scf accuracy < 0.00003304 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.7 total cpu time spent up to now is 786.3 secs total energy = -1071.79450657 Ry Harris-Foulkes estimate = -1071.79461591 Ry estimated scf accuracy < 0.00003680 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 817.8 secs total energy = -1071.79522187 Ry Harris-Foulkes estimate = -1071.79512743 Ry estimated scf accuracy < 0.00003245 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 844.9 secs total energy = -1071.79525675 Ry Harris-Foulkes estimate = -1071.79531732 Ry estimated scf accuracy < 0.00003130 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 868.2 secs total energy = -1071.79514834 Ry Harris-Foulkes estimate = -1071.79526924 Ry estimated scf accuracy < 0.00003336 Ry iteration # 30 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 894.3 secs total energy = -1071.79526006 Ry Harris-Foulkes estimate = -1071.79519363 Ry estimated scf accuracy < 0.00004180 Ry iteration # 31 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 1.369E-02 0.000E+00 total cpu time spent up to now is 923.4 secs total energy = -1071.79270874 Ry Harris-Foulkes estimate = -1071.79542726 Ry estimated scf accuracy < 0.00003806 Ry iteration # 32 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 negative rho (up, down): 7.046E-05 0.000E+00 total cpu time spent up to now is 965.2 secs total energy = -1071.79286378 Ry Harris-Foulkes estimate = -1071.79659117 Ry estimated scf accuracy < 0.00004379 Ry iteration # 33 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 negative rho (up, down): 3.019E-06 0.000E+00 total cpu time spent up to now is 1005.9 secs total energy = -1071.79207135 Ry Harris-Foulkes estimate = -1071.79560639 Ry estimated scf accuracy < 0.00003365 Ry iteration # 34 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1044.4 secs total energy = -1071.79467692 Ry Harris-Foulkes estimate = -1071.79450485 Ry estimated scf accuracy < 0.00004714 Ry iteration # 35 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 5.690E-05 0.000E+00 total cpu time spent up to now is 1073.0 secs total energy = -1071.79407040 Ry Harris-Foulkes estimate = -1071.79481033 Ry estimated scf accuracy < 0.00004828 Ry iteration # 36 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 negative rho (up, down): 3.113E-04 0.000E+00 total cpu time spent up to now is 1109.7 secs total energy = -1071.79540984 Ry Harris-Foulkes estimate = -1071.79539199 Ry estimated scf accuracy < 0.00003589 Ry iteration # 37 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 3.347E-04 0.000E+00 total cpu time spent up to now is 1137.4 secs total energy = -1071.79546739 Ry Harris-Foulkes estimate = -1071.79550355 Ry estimated scf accuracy < 0.00003445 Ry iteration # 38 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.0 negative rho (up, down): 3.266E-04 0.000E+00 total cpu time spent up to now is 1161.1 secs total energy = -1071.79547076 Ry Harris-Foulkes estimate = -1071.79548692 Ry estimated scf accuracy < 0.00003471 Ry iteration # 39 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.0 negative rho (up, down): 1.922E-03 0.000E+00 total cpu time spent up to now is 1181.1 secs total energy = -1071.79541681 Ry Harris-Foulkes estimate = -1071.79547225 Ry estimated scf accuracy < 0.00003512 Ry iteration # 40 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 1.616E-03 0.000E+00 total cpu time spent up to now is 1210.8 secs total energy = -1071.79524253 Ry Harris-Foulkes estimate = -1071.79565963 Ry estimated scf accuracy < 0.00003759 Ry iteration # 41 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 4.124E-02 0.000E+00 total cpu time spent up to now is 1242.6 secs total energy = -1071.78968429 Ry Harris-Foulkes estimate = -1071.79545563 Ry estimated scf accuracy < 0.00003943 Ry iteration # 42 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.6 negative rho (up, down): 3.596E-04 0.000E+00 total cpu time spent up to now is 1282.7 secs total energy = -1071.77955983 Ry Harris-Foulkes estimate = -1071.79738160 Ry estimated scf accuracy < 0.00012101 Ry iteration # 43 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.6 negative rho (up, down): 1.157E-02 0.000E+00 total cpu time spent up to now is 1323.4 secs total energy = -1071.79161721 Ry Harris-Foulkes estimate = -1071.79454725 Ry estimated scf accuracy < 0.00003761 Ry iteration # 44 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 negative rho (up, down): 3.665E-03 0.000E+00 total cpu time spent up to now is 1362.2 secs total energy = -1071.79347978 Ry Harris-Foulkes estimate = -1071.79385390 Ry estimated scf accuracy < 0.00004465 Ry iteration # 45 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 negative rho (up, down): 7.506E-03 0.000E+00 total cpu time spent up to now is 1400.1 secs total energy = -1071.79469314 Ry Harris-Foulkes estimate = -1071.79477851 Ry estimated scf accuracy < 0.00004987 Ry iteration # 46 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 negative rho (up, down): 5.552E-03 0.000E+00 total cpu time spent up to now is 1435.9 secs total energy = -1071.79378038 Ry Harris-Foulkes estimate = -1071.79537739 Ry estimated scf accuracy < 0.00008474 Ry iteration # 47 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 negative rho (up, down): 4.388E-03 0.000E+00 total cpu time spent up to now is 1472.6 secs total energy = -1071.79472609 Ry Harris-Foulkes estimate = -1071.79470722 Ry estimated scf accuracy < 0.00005792 Ry iteration # 48 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 3.382E-03 0.000E+00 total cpu time spent up to now is 1500.2 secs total energy = -1071.79482649 Ry Harris-Foulkes estimate = -1071.79478660 Ry estimated scf accuracy < 0.00005574 Ry iteration # 49 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 2.162E-03 0.000E+00 total cpu time spent up to now is 1530.0 secs total energy = -1071.79484787 Ry Harris-Foulkes estimate = -1071.79494577 Ry estimated scf accuracy < 0.00006062 Ry iteration # 50 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.5 negative rho (up, down): 2.126E-02 0.000E+00 total cpu time spent up to now is 1555.3 secs total energy = -1071.78983450 Ry Harris-Foulkes estimate = -1071.79488158 Ry estimated scf accuracy < 0.00005165 Ry iteration # 51 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 negative rho (up, down): 6.308E-04 0.000E+00 total cpu time spent up to now is 1596.5 secs total energy = -1071.79144246 Ry Harris-Foulkes estimate = -1071.79354463 Ry estimated scf accuracy < 0.00005842 Ry iteration # 52 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 negative rho (up, down): 1.609E-02 0.000E+00 total cpu time spent up to now is 1638.5 secs total energy = -1071.79135009 Ry Harris-Foulkes estimate = -1071.79450609 Ry estimated scf accuracy < 0.00004284 Ry iteration # 53 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 negative rho (up, down): 3.073E-02 0.000E+00 total cpu time spent up to now is 1677.9 secs total energy = -1071.79281705 Ry Harris-Foulkes estimate = -1071.79358848 Ry estimated scf accuracy < 0.00004086 Ry iteration # 54 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 3.270E-02 0.000E+00 total cpu time spent up to now is 1709.5 secs total energy = -1071.79307594 Ry Harris-Foulkes estimate = -1071.79327488 Ry estimated scf accuracy < 0.00002278 Ry iteration # 55 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.3 negative rho (up, down): 2.015E-02 0.000E+00 total cpu time spent up to now is 1741.6 secs total energy = -1071.79323385 Ry Harris-Foulkes estimate = -1071.79327393 Ry estimated scf accuracy < 0.00002232 Ry iteration # 56 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.8 negative rho (up, down): 2.046E-02 0.000E+00 total cpu time spent up to now is 1775.9 secs total energy = -1071.79305695 Ry Harris-Foulkes estimate = -1071.79356981 Ry estimated scf accuracy < 0.00002765 Ry iteration # 57 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.3 negative rho (up, down): 1.563E-02 0.000E+00 total cpu time spent up to now is 1808.3 secs total energy = -1071.79324309 Ry Harris-Foulkes estimate = -1071.79340818 Ry estimated scf accuracy < 0.00003032 Ry iteration # 58 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.6 negative rho (up, down): 1.799E-02 0.000E+00 total cpu time spent up to now is 1843.7 secs total energy = -1071.79356563 Ry Harris-Foulkes estimate = -1071.79367414 Ry estimated scf accuracy < 0.00002873 Ry iteration # 59 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.1 negative rho (up, down): 3.679E-03 0.000E+00 total cpu time spent up to now is 1875.1 secs total energy = -1071.79321148 Ry Harris-Foulkes estimate = -1071.79380941 Ry estimated scf accuracy < 0.00003021 Ry iteration # 60 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.0 negative rho (up, down): 2.137E-03 0.000E+00 total cpu time spent up to now is 1912.7 secs total energy = -1071.79434931 Ry Harris-Foulkes estimate = -1071.79436256 Ry estimated scf accuracy < 0.00003245 Ry iteration # 61 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.1 negative rho (up, down): 1.580E-03 0.000E+00 total cpu time spent up to now is 1944.3 secs total energy = -1071.79478813 Ry Harris-Foulkes estimate = -1071.79470772 Ry estimated scf accuracy < 0.00002860 Ry iteration # 62 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.0 negative rho (up, down): 1.746E-03 0.000E+00 total cpu time spent up to now is 1972.8 secs total energy = -1071.79495199 Ry Harris-Foulkes estimate = -1071.79486597 Ry estimated scf accuracy < 0.00002948 Ry iteration # 63 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.0 negative rho (up, down): 2.707E-03 0.000E+00 total cpu time spent up to now is 2002.0 secs total energy = -1071.79427064 Ry Harris-Foulkes estimate = -1071.79503987 Ry estimated scf accuracy < 0.00003543 Ry iteration # 64 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.7 negative rho (up, down): 1.014E-02 0.000E+00 total cpu time spent up to now is 2036.0 secs total energy = -1071.79191172 Ry Harris-Foulkes estimate = -1071.79463897 Ry estimated scf accuracy < 0.00003091 Ry iteration # 65 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.0 negative rho (up, down): 5.389E-04 0.000E+00 total cpu time spent up to now is 2076.8 secs total energy = -1071.79354576 Ry Harris-Foulkes estimate = -1071.79379162 Ry estimated scf accuracy < 0.00003761 Ry iteration # 66 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.0 negative rho (up, down): 4.311E-03 0.000E+00 total cpu time spent up to now is 2113.2 secs total energy = -1071.79395153 Ry Harris-Foulkes estimate = -1071.79440745 Ry estimated scf accuracy < 0.00004010 Ry iteration # 67 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.1 negative rho (up, down): 1.588E-02 0.000E+00 total cpu time spent up to now is 2145.1 secs total energy = -1071.79384001 Ry Harris-Foulkes estimate = -1071.79440165 Ry estimated scf accuracy < 0.00003266 Ry iteration # 68 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.0 negative rho (up, down): 2.112E-02 0.000E+00 total cpu time spent up to now is 2180.9 secs total energy = -1071.79438112 Ry Harris-Foulkes estimate = -1071.79459014 Ry estimated scf accuracy < 0.00002991 Ry iteration # 69 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.2 negative rho (up, down): 2.019E-02 0.000E+00 total cpu time spent up to now is 2212.1 secs total energy = -1071.79435291 Ry Harris-Foulkes estimate = -1071.79460402 Ry estimated scf accuracy < 0.00003229 Ry iteration # 70 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.0 negative rho (up, down): 2.397E-02 0.000E+00 total cpu time spent up to now is 2242.9 secs total energy = -1071.79447981 Ry Harris-Foulkes estimate = -1071.79453989 Ry estimated scf accuracy < 0.00002581 Ry iteration # 71 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.8 negative rho (up, down): 4.837E-02 0.000E+00 total cpu time spent up to now is 2277.7 secs total energy = -1071.79392066 Ry Harris-Foulkes estimate = -1071.79482796 Ry estimated scf accuracy < 0.00002628 Ry iteration # 72 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.0 negative rho (up, down): 6.440E-02 0.000E+00 total cpu time spent up to now is 2318.5 secs total energy = -1071.78788297 Ry Harris-Foulkes estimate = -1071.79559142 Ry estimated scf accuracy < 0.00005167 Ry iteration # 73 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.4 negative rho (up, down): 1.459E-01 0.000E+00 total cpu time spent up to now is 2359.6 secs total energy = -1071.76649624 Ry Harris-Foulkes estimate = -1071.79477540 Ry estimated scf accuracy < 0.00009998 Ry iteration # 74 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 5.0 negative rho (up, down): 6.332E-02 0.000E+00 total cpu time spent up to now is 2405.0 secs total energy = -1071.78463093 Ry Harris-Foulkes estimate = -1071.79468991 Ry estimated scf accuracy < 0.00082449 Ry iteration # 75 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.4 negative rho (up, down): 5.094E-02 0.000E+00 total cpu time spent up to now is 2446.7 secs total energy = -1071.79244536 Ry Harris-Foulkes estimate = -1071.79254644 Ry estimated scf accuracy < 0.00002319 Ry iteration # 76 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.3 negative rho (up, down): 5.988E-02 0.000E+00 total cpu time spent up to now is 2478.4 secs total energy = -1071.79151052 Ry Harris-Foulkes estimate = -1071.79265722 Ry estimated scf accuracy < 0.00001252 Ry iteration # 77 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-09, avg # of iterations = 4.0 negative rho (up, down): 1.004E-01 0.000E+00 total cpu time spent up to now is 2519.4 secs total energy = -1071.79090851 Ry Harris-Foulkes estimate = -1071.79245749 Ry estimated scf accuracy < 0.00000708 Ry iteration # 78 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 4.2 negative rho (up, down): 1.254E-01 0.000E+00 total cpu time spent up to now is 2559.2 secs total energy = -1071.79281344 Ry Harris-Foulkes estimate = -1071.79265791 Ry estimated scf accuracy < 0.00005927 Ry iteration # 79 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 4.0 negative rho (up, down): 1.394E-01 0.000E+00 total cpu time spent up to now is 2600.0 secs total energy = -1071.79345369 Ry Harris-Foulkes estimate = -1071.79341579 Ry estimated scf accuracy < 0.00025354 Ry iteration # 80 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 4.0 negative rho (up, down): 9.119E-02 0.000E+00 total cpu time spent up to now is 2641.9 secs total energy = -1071.78999697 Ry Harris-Foulkes estimate = -1071.79396453 Ry estimated scf accuracy < 0.00040490 Ry iteration # 81 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 4.8 negative rho (up, down): 6.085E-02 0.000E+00 total cpu time spent up to now is 2682.8 secs total energy = -1071.79137699 Ry Harris-Foulkes estimate = -1071.79244007 Ry estimated scf accuracy < 0.00003044 Ry iteration # 82 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 4.0 negative rho (up, down): 5.494E-02 0.000E+00 total cpu time spent up to now is 2724.4 secs total energy = -1071.79240333 Ry Harris-Foulkes estimate = -1071.79235758 Ry estimated scf accuracy < 0.00000256 Ry iteration # 83 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 4.0 negative rho (up, down): 5.986E-02 0.000E+00 total cpu time spent up to now is 2760.7 secs total energy = -1071.79234322 Ry Harris-Foulkes estimate = -1071.79245050 Ry estimated scf accuracy < 0.00000522 Ry iteration # 84 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 4.0 negative rho (up, down): 6.243E-02 0.000E+00 total cpu time spent up to now is 2798.5 secs total energy = -1071.79239123 Ry Harris-Foulkes estimate = -1071.79241203 Ry estimated scf accuracy < 0.00000243 Ry iteration # 85 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 3.0 negative rho (up, down): 6.283E-02 0.000E+00 total cpu time spent up to now is 2827.9 secs total energy = -1071.79239382 Ry Harris-Foulkes estimate = -1071.79239972 Ry estimated scf accuracy < 0.00000144 Ry iteration # 86 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-10, avg # of iterations = 3.0 negative rho (up, down): 6.383E-02 0.000E+00 total cpu time spent up to now is 2857.9 secs total energy = -1071.79239031 Ry Harris-Foulkes estimate = -1071.79239726 Ry estimated scf accuracy < 0.00000127 Ry iteration # 87 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-10, avg # of iterations = 3.0 negative rho (up, down): 6.170E-02 0.000E+00 total cpu time spent up to now is 2887.8 secs total energy = -1071.79237557 Ry Harris-Foulkes estimate = -1071.79239349 Ry estimated scf accuracy < 0.00000098 Ry iteration # 88 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-10, avg # of iterations = 4.0 negative rho (up, down): 6.634E-02 0.000E+00 total cpu time spent up to now is 2925.3 secs total energy = -1071.79232640 Ry Harris-Foulkes estimate = -1071.79240289 Ry estimated scf accuracy < 0.00000162 Ry iteration # 89 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-10, avg # of iterations = 4.0 negative rho (up, down): 6.974E-02 0.000E+00 total cpu time spent up to now is 2966.0 secs total energy = -1071.79235401 Ry Harris-Foulkes estimate = -1071.79238642 Ry estimated scf accuracy < 0.00000045 Ry iteration # 90 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 4.0 negative rho (up, down): 6.930E-02 0.000E+00 total cpu time spent up to now is 3006.9 secs total energy = -1071.79238100 Ry Harris-Foulkes estimate = -1071.79238453 Ry estimated scf accuracy < 0.00000029 Ry iteration # 91 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 4.0 negative rho (up, down): 6.982E-02 0.000E+00 total cpu time spent up to now is 3043.7 secs total energy = -1071.79237227 Ry Harris-Foulkes estimate = -1071.79238514 Ry estimated scf accuracy < 0.00000021 Ry iteration # 92 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 4.0 negative rho (up, down): 6.885E-02 0.000E+00 total cpu time spent up to now is 3083.2 secs total energy = -1071.79236419 Ry Harris-Foulkes estimate = -1071.79238129 Ry estimated scf accuracy < 0.00000016 Ry iteration # 93 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-11, avg # of iterations = 4.0 negative rho (up, down): 6.967E-02 0.000E+00 total cpu time spent up to now is 3124.7 secs total energy = -1071.79237079 Ry Harris-Foulkes estimate = -1071.79237785 Ry estimated scf accuracy < 0.00000014 Ry iteration # 94 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-11, avg # of iterations = 4.0 negative rho (up, down): 6.967E-02 0.000E+00 total cpu time spent up to now is 3164.9 secs total energy = -1071.79237861 Ry Harris-Foulkes estimate = -1071.79237828 Ry estimated scf accuracy < 0.00000013 Ry iteration # 95 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-11, avg # of iterations = 2.8 negative rho (up, down): 6.985E-02 0.000E+00 total cpu time spent up to now is 3189.6 secs total energy = -1071.79237811 Ry Harris-Foulkes estimate = -1071.79237866 Ry estimated scf accuracy < 0.00000013 Ry iteration # 96 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-11, avg # of iterations = 3.0 negative rho (up, down): 6.982E-02 0.000E+00 total cpu time spent up to now is 3219.2 secs total energy = -1071.79237305 Ry Harris-Foulkes estimate = -1071.79237837 Ry estimated scf accuracy < 0.00000013 Ry iteration # 97 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-11, avg # of iterations = 4.0 negative rho (up, down): 6.922E-02 0.000E+00 total cpu time spent up to now is 3257.0 secs total energy = -1071.79237114 Ry Harris-Foulkes estimate = -1071.79237679 Ry estimated scf accuracy < 0.00000010 Ry iteration # 98 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-11, avg # of iterations = 4.0 negative rho (up, down): 6.941E-02 0.000E+00 total cpu time spent up to now is 3296.9 secs total energy = -1071.79237460 Ry Harris-Foulkes estimate = -1071.79237574 Ry estimated scf accuracy < 0.00000007 Ry iteration # 99 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-11, avg # of iterations = 4.0 negative rho (up, down): 6.915E-02 0.000E+00 total cpu time spent up to now is 3333.9 secs total energy = -1071.79237451 Ry Harris-Foulkes estimate = -1071.79237608 Ry estimated scf accuracy < 0.00000006 Ry iteration #100 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-11, avg # of iterations = 4.0 negative rho (up, down): 6.913E-02 0.000E+00 total cpu time spent up to now is 3370.5 secs total energy = -1071.79237534 Ry Harris-Foulkes estimate = -1071.79237563 Ry estimated scf accuracy < 0.00000006 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file NbSbO4.save init_run : 14.91s CPU 9.87s WALL ( 1 calls) electrons : 4264.90s CPU 3358.53s WALL ( 1 calls) Called by init_run: wfcinit : 13.03s CPU 8.65s WALL ( 1 calls) potinit : 0.19s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 3549.70s CPU 2973.79s WALL ( 100 calls) sum_band : 632.38s CPU 335.13s WALL ( 100 calls) v_of_rho : 3.63s CPU 1.94s WALL ( 101 calls) v_h : 0.12s CPU 0.07s WALL ( 101 calls) v_xc : 3.51s CPU 1.87s WALL ( 101 calls) newd : 73.80s CPU 44.41s WALL ( 101 calls) mix_rho : 4.12s CPU 2.19s WALL ( 100 calls) Called by c_bands: init_us_2 : 12.53s CPU 6.53s WALL ( 3618 calls) cegterg : 3406.81s CPU 2899.30s WALL ( 1800 calls) Called by sum_band: sum_band:bec : 76.16s CPU 38.62s WALL ( 1800 calls) addusdens : 41.25s CPU 27.59s WALL ( 100 calls) Called by *egterg: h_psi : 1781.79s CPU 1303.22s WALL ( 8214 calls) s_psi : 240.52s CPU 223.72s WALL ( 8214 calls) g_psi : 3.76s CPU 3.88s WALL ( 6396 calls) cdiaghg : 838.08s CPU 848.65s WALL ( 8196 calls) cegterg:over : 198.56s CPU 197.96s WALL ( 6396 calls) cegterg:upda : 143.87s CPU 143.65s WALL ( 6396 calls) cegterg:last : 60.60s CPU 60.74s WALL ( 1933 calls) cdiaghg:chol : 56.08s CPU 57.36s WALL ( 8196 calls) cdiaghg:inve : 43.01s CPU 43.83s WALL ( 8196 calls) cdiaghg:para : 83.47s CPU 83.76s WALL ( 16392 calls) Called by h_psi: h_psi:vloc : 1271.02s CPU 879.15s WALL ( 8214 calls) h_psi:vnl : 497.48s CPU 413.45s WALL ( 8214 calls) add_vuspsi : 242.34s CPU 205.81s WALL ( 8214 calls) General routines calbec : 410.73s CPU 286.98s WALL ( 10014 calls) fft : 10.06s CPU 5.13s WALL ( 3123 calls) ffts : 1.16s CPU 0.60s WALL ( 804 calls) fftw : 1484.48s CPU 969.66s WALL ( 5558396 calls) interpolate : 2.36s CPU 1.22s WALL ( 804 calls) davcio : 0.03s CPU 2.02s WALL ( 36 calls) Parallel routines fft_scatter : 593.95s CPU 422.79s WALL ( 5562323 calls) PWSCF : 1h11m CPU 0h56m WALL This run was terminated on: 2:19:31 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=