Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23:32 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 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 66 38 10 5654 2484 366 Max 67 39 11 5661 2513 379 Sum 2403 1387 387 203673 90019 13465 bravais-lattice index = 14 lattice parameter (alat) = 9.0782 a.u. unit-cell volume = 2067.8856 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 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)= 9.078244 celldm(2)= 1.129059 celldm(3)= 2.447960 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 1.129059 0.000000 ) a(3) = ( 0.000000 0.000000 2.447960 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.885693 -0.000000 ) b(3) = ( 0.000000 0.000000 0.408503 ) 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 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) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5645296 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2239800 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2239800 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5645296 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5645296 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2239800 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2239800 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5645296 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 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 0.1361678), wk = 0.0333333 k( 3) = ( 0.0000000 0.2214233 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2214233 0.1361678), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4428466 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4428466 0.1361678), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1361678), wk = 0.0666667 k( 9) = ( 0.2000000 0.2214233 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2214233 0.1361678), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4428466 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4428466 0.1361678), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1361678), wk = 0.0666667 k( 15) = ( 0.4000000 0.2214233 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2214233 0.1361678), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4428466 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4428466 0.1361678), 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: 203673 G-vectors FFT dimensions: ( 54, 60, 128) Smooth grid: 90019 G-vectors FFT dimensions: ( 40, 45, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.64 Mb ( 654, 164) NL pseudopotentials 2.47 Mb ( 327, 496) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 5659) G-vector shells 0.02 Mb ( 2863) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.55 Mb ( 654, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.48 Mb ( 496, 2, 164) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 135.99531, renormalised to 136.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 24.2 secs total energy = -672.66106668 Ry Harris-Foulkes estimate = -679.07561407 Ry estimated scf accuracy < 8.39219617 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-03, avg # of iterations = 4.0 total cpu time spent up to now is 50.7 secs total energy = -673.43117311 Ry Harris-Foulkes estimate = -681.55273827 Ry estimated scf accuracy < 19.60942794 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-03, avg # of iterations = 6.2 negative rho (up, down): 6.991E-05 0.000E+00 total cpu time spent up to now is 71.6 secs total energy = -676.59245195 Ry Harris-Foulkes estimate = -677.27423058 Ry estimated scf accuracy < 2.09464936 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 3.6 negative rho (up, down): 2.385E-02 0.000E+00 total cpu time spent up to now is 92.3 secs total energy = -677.45285837 Ry Harris-Foulkes estimate = -677.50644442 Ry estimated scf accuracy < 0.14966412 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.3 negative rho (up, down): 1.463E-01 0.000E+00 total cpu time spent up to now is 115.4 secs total energy = -677.52129630 Ry Harris-Foulkes estimate = -677.50354969 Ry estimated scf accuracy < 0.01000784 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-06, avg # of iterations = 5.9 negative rho (up, down): 3.492E-02 0.000E+00 total cpu time spent up to now is 150.7 secs total energy = -677.46688907 Ry Harris-Foulkes estimate = -677.55428159 Ry estimated scf accuracy < 0.04684315 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-06, avg # of iterations = 3.2 negative rho (up, down): 1.327E-02 0.000E+00 total cpu time spent up to now is 174.9 secs total energy = -677.48643355 Ry Harris-Foulkes estimate = -677.50435868 Ry estimated scf accuracy < 0.01211101 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-06, avg # of iterations = 2.2 negative rho (up, down): 2.208E-02 0.000E+00 total cpu time spent up to now is 193.9 secs total energy = -677.49319463 Ry Harris-Foulkes estimate = -677.49440163 Ry estimated scf accuracy < 0.00254249 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 2.1 negative rho (up, down): 6.701E-03 0.000E+00 total cpu time spent up to now is 212.8 secs total energy = -677.49149736 Ry Harris-Foulkes estimate = -677.49458864 Ry estimated scf accuracy < 0.00117509 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-07, avg # of iterations = 3.0 negative rho (up, down): 6.614E-03 0.000E+00 total cpu time spent up to now is 233.9 secs total energy = -677.49247468 Ry Harris-Foulkes estimate = -677.49381255 Ry estimated scf accuracy < 0.00134631 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-07, avg # of iterations = 2.0 negative rho (up, down): 2.685E-03 0.000E+00 total cpu time spent up to now is 251.4 secs total energy = -677.49251260 Ry Harris-Foulkes estimate = -677.49291284 Ry estimated scf accuracy < 0.00104256 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 268.6 secs total energy = -677.48825379 Ry Harris-Foulkes estimate = -677.49272007 Ry estimated scf accuracy < 0.00115081 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-07, avg # of iterations = 2.8 total cpu time spent up to now is 289.0 secs total energy = -677.48999102 Ry Harris-Foulkes estimate = -677.48995101 Ry estimated scf accuracy < 0.00092232 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 1.0 negative rho (up, down): 1.991E-05 0.000E+00 total cpu time spent up to now is 302.7 secs total energy = -677.48841414 Ry Harris-Foulkes estimate = -677.49000633 Ry estimated scf accuracy < 0.00088323 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-07, avg # of iterations = 2.0 negative rho (up, down): 1.839E-01 0.000E+00 total cpu time spent up to now is 321.4 secs total energy = -677.44049596 Ry Harris-Foulkes estimate = -677.48958652 Ry estimated scf accuracy < 0.00123224 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-07, avg # of iterations = 4.1 negative rho (up, down): 5.330E-02 0.000E+00 total cpu time spent up to now is 352.8 secs total energy = -677.45694122 Ry Harris-Foulkes estimate = -677.52198468 Ry estimated scf accuracy < 0.01563546 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-07, avg # of iterations = 4.0 negative rho (up, down): 2.417E-02 0.000E+00 total cpu time spent up to now is 382.6 secs total energy = -677.48974657 Ry Harris-Foulkes estimate = -677.49414149 Ry estimated scf accuracy < 0.00085930 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-07, avg # of iterations = 3.0 negative rho (up, down): 2.217E-03 0.000E+00 total cpu time spent up to now is 403.7 secs total energy = -677.48643695 Ry Harris-Foulkes estimate = -677.49152872 Ry estimated scf accuracy < 0.00039886 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 3.2 total cpu time spent up to now is 426.5 secs total energy = -677.48596025 Ry Harris-Foulkes estimate = -677.48868835 Ry estimated scf accuracy < 0.00023350 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 447.6 secs total energy = -677.48243332 Ry Harris-Foulkes estimate = -677.48694455 Ry estimated scf accuracy < 0.00021206 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 total cpu time spent up to now is 470.1 secs total energy = -677.48525571 Ry Harris-Foulkes estimate = -677.48426906 Ry estimated scf accuracy < 0.00024262 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.1 total cpu time spent up to now is 488.5 secs total energy = -677.48546230 Ry Harris-Foulkes estimate = -677.48559609 Ry estimated scf accuracy < 0.00022560 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.1 total cpu time spent up to now is 502.0 secs total energy = -677.48633316 Ry Harris-Foulkes estimate = -677.48546723 Ry estimated scf accuracy < 0.00022703 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.8 total cpu time spent up to now is 521.8 secs total energy = -677.48504961 Ry Harris-Foulkes estimate = -677.48675085 Ry estimated scf accuracy < 0.00021762 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.9 negative rho (up, down): 1.742E-02 0.000E+00 total cpu time spent up to now is 541.5 secs total energy = -677.48277009 Ry Harris-Foulkes estimate = -677.48546523 Ry estimated scf accuracy < 0.00022610 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.0 negative rho (up, down): 4.062E-04 0.000E+00 total cpu time spent up to now is 570.2 secs total energy = -677.46133606 Ry Harris-Foulkes estimate = -677.49125723 Ry estimated scf accuracy < 0.00038751 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.0 negative rho (up, down): 4.276E-02 0.000E+00 total cpu time spent up to now is 599.7 secs total energy = -677.47074657 Ry Harris-Foulkes estimate = -677.48211965 Ry estimated scf accuracy < 0.00031812 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.7 negative rho (up, down): 6.247E-02 0.000E+00 total cpu time spent up to now is 626.9 secs total energy = -677.47645518 Ry Harris-Foulkes estimate = -677.47712553 Ry estimated scf accuracy < 0.00034790 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 8.306E-01 0.000E+00 total cpu time spent up to now is 648.5 secs total energy = -677.24420390 Ry Harris-Foulkes estimate = -677.47690510 Ry estimated scf accuracy < 0.00024161 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 11.1 negative rho (up, down): 2.566E+00 0.000E+00 total cpu time spent up to now is 699.2 secs total energy = -668.36755866 Ry Harris-Foulkes estimate = -696.29987477 Ry estimated scf accuracy < 876.61408987 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.56E-07, avg # of iterations = 18.9 negative rho (up, down): 3.247E-01 0.000E+00 total cpu time spent up to now is 767.7 secs total energy = -675.46272152 Ry Harris-Foulkes estimate = -677.54022242 Ry estimated scf accuracy < 4.87536725 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.56E-07, avg # of iterations = 19.8 negative rho (up, down): 1.986E-01 0.000E+00 total cpu time spent up to now is 832.6 secs total energy = -677.11215375 Ry Harris-Foulkes estimate = -676.81885690 Ry estimated scf accuracy < 0.01595318 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.56E-07, avg # of iterations = 13.2 negative rho (up, down): 1.927E-01 0.000E+00 total cpu time spent up to now is 883.6 secs total energy = -677.43152247 Ry Harris-Foulkes estimate = -677.15028903 Ry estimated scf accuracy < 0.00129081 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.7 negative rho (up, down): 8.016E-01 0.000E+00 total cpu time spent up to now is 914.5 secs total energy = -676.68083927 Ry Harris-Foulkes estimate = -677.43328909 Ry estimated scf accuracy < 0.00175057 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 11.1 negative rho (up, down): 2.149E+00 0.000E+00 total cpu time spent up to now is 964.8 secs total energy = -635.34707519 Ry Harris-Foulkes estimate = -694.72049549 Ry estimated scf accuracy < 878.85719960 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.56E-07, avg # of iterations = 25.9 negative rho (up, down): 4.303E-02 0.000E+00 total cpu time spent up to now is 1039.2 secs total energy = -676.62552891 Ry Harris-Foulkes estimate = -677.03655835 Ry estimated scf accuracy < 0.26191593 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.56E-07, avg # of iterations = 12.8 negative rho (up, down): 1.912E-02 0.000E+00 total cpu time spent up to now is 1097.2 secs total energy = -677.21587415 Ry Harris-Foulkes estimate = -676.81687358 Ry estimated scf accuracy < 0.00379496 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.56E-07, avg # of iterations = 7.8 negative rho (up, down): 3.055E-02 0.000E+00 total cpu time spent up to now is 1136.4 secs total energy = -677.44816693 Ry Harris-Foulkes estimate = -677.23908902 Ry estimated scf accuracy < 0.00149123 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.6 negative rho (up, down): 3.174E-02 0.000E+00 total cpu time spent up to now is 1166.0 secs total energy = -677.47658494 Ry Harris-Foulkes estimate = -677.44919552 Ry estimated scf accuracy < 0.00027873 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.2 negative rho (up, down): 3.303E-02 0.000E+00 total cpu time spent up to now is 1184.6 secs total energy = -677.47928605 Ry Harris-Foulkes estimate = -677.47667938 Ry estimated scf accuracy < 0.00028386 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.0 negative rho (up, down): 3.439E-02 0.000E+00 total cpu time spent up to now is 1198.2 secs total energy = -677.47930628 Ry Harris-Foulkes estimate = -677.47928846 Ry estimated scf accuracy < 0.00028203 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 3.296E-02 0.000E+00 total cpu time spent up to now is 1215.2 secs total energy = -677.47939071 Ry Harris-Foulkes estimate = -677.47936314 Ry estimated scf accuracy < 0.00024797 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 3.476E-02 0.000E+00 total cpu time spent up to now is 1233.0 secs total energy = -677.47933301 Ry Harris-Foulkes estimate = -677.47949777 Ry estimated scf accuracy < 0.00022627 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 3.097E-02 0.000E+00 total cpu time spent up to now is 1248.6 secs total energy = -677.47965635 Ry Harris-Foulkes estimate = -677.47934583 Ry estimated scf accuracy < 0.00022540 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.7 negative rho (up, down): 2.781E-02 0.000E+00 total cpu time spent up to now is 1268.3 secs total energy = -677.48004562 Ry Harris-Foulkes estimate = -677.47989090 Ry estimated scf accuracy < 0.00027764 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.1 negative rho (up, down): 2.526E-02 0.000E+00 total cpu time spent up to now is 1286.1 secs total energy = -677.48026893 Ry Harris-Foulkes estimate = -677.48012149 Ry estimated scf accuracy < 0.00026898 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 1.985E-02 0.000E+00 total cpu time spent up to now is 1301.8 secs total energy = -677.48081491 Ry Harris-Foulkes estimate = -677.48029174 Ry estimated scf accuracy < 0.00025464 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.3 negative rho (up, down): 1.317E-02 0.000E+00 total cpu time spent up to now is 1320.6 secs total energy = -677.48167737 Ry Harris-Foulkes estimate = -677.48094586 Ry estimated scf accuracy < 0.00027806 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.9 negative rho (up, down): 2.170E-02 0.000E+00 total cpu time spent up to now is 1340.5 secs total energy = -677.48022738 Ry Harris-Foulkes estimate = -677.48193583 Ry estimated scf accuracy < 0.00035119 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.2 negative rho (up, down): 3.738E-02 0.000E+00 total cpu time spent up to now is 1362.7 secs total energy = -677.47830889 Ry Harris-Foulkes estimate = -677.48081069 Ry estimated scf accuracy < 0.00024605 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 5.471E-02 0.000E+00 total cpu time spent up to now is 1385.3 secs total energy = -677.47761892 Ry Harris-Foulkes estimate = -677.47915525 Ry estimated scf accuracy < 0.00021577 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 5.900E-02 0.000E+00 total cpu time spent up to now is 1406.8 secs total energy = -677.47843125 Ry Harris-Foulkes estimate = -677.47821685 Ry estimated scf accuracy < 0.00015888 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 3.0 negative rho (up, down): 6.366E-02 0.000E+00 total cpu time spent up to now is 1427.4 secs total energy = -677.47766401 Ry Harris-Foulkes estimate = -677.47866681 Ry estimated scf accuracy < 0.00019641 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 3.0 negative rho (up, down): 6.950E-02 0.000E+00 total cpu time spent up to now is 1448.8 secs total energy = -677.47795921 Ry Harris-Foulkes estimate = -677.47797508 Ry estimated scf accuracy < 0.00014701 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.7 negative rho (up, down): 5.597E-02 0.000E+00 total cpu time spent up to now is 1468.4 secs total energy = -677.47768687 Ry Harris-Foulkes estimate = -677.47809329 Ry estimated scf accuracy < 0.00014949 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.0 negative rho (up, down): 4.599E-02 0.000E+00 total cpu time spent up to now is 1489.6 secs total energy = -677.47839319 Ry Harris-Foulkes estimate = -677.47801745 Ry estimated scf accuracy < 0.00015488 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.3 negative rho (up, down): 6.565E-02 0.000E+00 total cpu time spent up to now is 1508.6 secs total energy = -677.47776874 Ry Harris-Foulkes estimate = -677.47855479 Ry estimated scf accuracy < 0.00020680 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.6 negative rho (up, down): 1.028E-01 0.000E+00 total cpu time spent up to now is 1533.4 secs total energy = -677.47704160 Ry Harris-Foulkes estimate = -677.47841032 Ry estimated scf accuracy < 0.00012495 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-08, avg # of iterations = 3.9 negative rho (up, down): 1.224E-01 0.000E+00 total cpu time spent up to now is 1563.1 secs total energy = -677.47877152 Ry Harris-Foulkes estimate = -677.47910022 Ry estimated scf accuracy < 0.00007715 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 4.0 negative rho (up, down): 1.336E-01 0.000E+00 total cpu time spent up to now is 1589.7 secs total energy = -677.47963856 Ry Harris-Foulkes estimate = -677.47931882 Ry estimated scf accuracy < 0.00016952 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 3.0 negative rho (up, down): 1.448E-01 0.000E+00 total cpu time spent up to now is 1611.2 secs total energy = -677.48019549 Ry Harris-Foulkes estimate = -677.47978594 Ry estimated scf accuracy < 0.00026880 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 4.0 negative rho (up, down): 1.255E-01 0.000E+00 total cpu time spent up to now is 1640.6 secs total energy = -677.47034322 Ry Harris-Foulkes estimate = -677.48096808 Ry estimated scf accuracy < 0.00043776 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 4.0 negative rho (up, down): 1.219E-01 0.000E+00 total cpu time spent up to now is 1671.5 secs total energy = -677.47713487 Ry Harris-Foulkes estimate = -677.47771554 Ry estimated scf accuracy < 0.00018443 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 3.1 negative rho (up, down): 1.223E-01 0.000E+00 total cpu time spent up to now is 1695.0 secs total energy = -677.47755680 Ry Harris-Foulkes estimate = -677.47737829 Ry estimated scf accuracy < 0.00012743 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 3.0 negative rho (up, down): 1.257E-01 0.000E+00 total cpu time spent up to now is 1715.2 secs total energy = -677.47686959 Ry Harris-Foulkes estimate = -677.47759868 Ry estimated scf accuracy < 0.00012938 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 3.1 negative rho (up, down): 1.215E-01 0.000E+00 total cpu time spent up to now is 1739.0 secs total energy = -677.47600577 Ry Harris-Foulkes estimate = -677.47715868 Ry estimated scf accuracy < 0.00013437 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 3.7 negative rho (up, down): 1.208E-01 0.000E+00 total cpu time spent up to now is 1765.2 secs total energy = -677.47649702 Ry Harris-Foulkes estimate = -677.47644050 Ry estimated scf accuracy < 0.00009957 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 4.0 negative rho (up, down): 1.258E-01 0.000E+00 total cpu time spent up to now is 1794.1 secs total energy = -677.47643212 Ry Harris-Foulkes estimate = -677.47736248 Ry estimated scf accuracy < 0.00012332 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 3.3 negative rho (up, down): 1.373E-01 0.000E+00 total cpu time spent up to now is 1819.3 secs total energy = -677.47530470 Ry Harris-Foulkes estimate = -677.47682542 Ry estimated scf accuracy < 0.00014472 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 4.0 negative rho (up, down): 1.454E-01 0.000E+00 total cpu time spent up to now is 1849.7 secs total energy = -677.47639942 Ry Harris-Foulkes estimate = -677.47649371 Ry estimated scf accuracy < 0.00019666 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 3.4 negative rho (up, down): 1.849E-01 0.000E+00 total cpu time spent up to now is 1874.3 secs total energy = -677.45823938 Ry Harris-Foulkes estimate = -677.47682946 Ry estimated scf accuracy < 0.00028713 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 4.4 negative rho (up, down): 1.111E-01 0.000E+00 total cpu time spent up to now is 1906.5 secs total energy = -677.46669248 Ry Harris-Foulkes estimate = -677.47497769 Ry estimated scf accuracy < 0.00050757 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 4.0 negative rho (up, down): 9.448E-02 0.000E+00 total cpu time spent up to now is 1937.4 secs total energy = -677.47495595 Ry Harris-Foulkes estimate = -677.47524715 Ry estimated scf accuracy < 0.00005832 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 4.0 negative rho (up, down): 9.266E-02 0.000E+00 total cpu time spent up to now is 1966.6 secs total energy = -677.47569792 Ry Harris-Foulkes estimate = -677.47600241 Ry estimated scf accuracy < 0.00012528 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.0 negative rho (up, down): 9.094E-02 0.000E+00 total cpu time spent up to now is 1989.8 secs total energy = -677.47012570 Ry Harris-Foulkes estimate = -677.47584823 Ry estimated scf accuracy < 0.00012840 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 4.0 negative rho (up, down): 8.898E-02 0.000E+00 total cpu time spent up to now is 2020.9 secs total energy = -677.47688318 Ry Harris-Foulkes estimate = -677.47795175 Ry estimated scf accuracy < 0.00013919 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 4.0 negative rho (up, down): 8.879E-02 0.000E+00 total cpu time spent up to now is 2049.8 secs total energy = -677.47680200 Ry Harris-Foulkes estimate = -677.47764027 Ry estimated scf accuracy < 0.00009075 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.4 negative rho (up, down): 9.502E-02 0.000E+00 total cpu time spent up to now is 2075.3 secs total energy = -677.47534322 Ry Harris-Foulkes estimate = -677.47713986 Ry estimated scf accuracy < 0.00009728 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 4.0 negative rho (up, down): 9.316E-02 0.000E+00 total cpu time spent up to now is 2105.1 secs total energy = -677.47643387 Ry Harris-Foulkes estimate = -677.47624930 Ry estimated scf accuracy < 0.00009093 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.1 negative rho (up, down): 8.732E-02 0.000E+00 total cpu time spent up to now is 2128.6 secs total energy = -677.47682620 Ry Harris-Foulkes estimate = -677.47664602 Ry estimated scf accuracy < 0.00008378 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.3 negative rho (up, down): 2.505E-01 0.000E+00 total cpu time spent up to now is 2154.6 secs total energy = -677.44033884 Ry Harris-Foulkes estimate = -677.47718912 Ry estimated scf accuracy < 0.00008720 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 5.0 negative rho (up, down): 1.307E-01 0.000E+00 total cpu time spent up to now is 2189.1 secs total energy = -677.36422898 Ry Harris-Foulkes estimate = -677.49863340 Ry estimated scf accuracy < 0.01276202 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 5.1 negative rho (up, down): 1.211E-01 0.000E+00 total cpu time spent up to now is 2224.3 secs total energy = -677.47454731 Ry Harris-Foulkes estimate = -677.47414878 Ry estimated scf accuracy < 0.00006653 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 4.0 negative rho (up, down): 1.203E-01 0.000E+00 total cpu time spent up to now is 2254.1 secs total energy = -677.47723175 Ry Harris-Foulkes estimate = -677.47777118 Ry estimated scf accuracy < 0.00007917 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.1 negative rho (up, down): 1.232E-01 0.000E+00 total cpu time spent up to now is 2278.0 secs total energy = -677.47768219 Ry Harris-Foulkes estimate = -677.47744075 Ry estimated scf accuracy < 0.00006947 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.0 negative rho (up, down): 1.230E-01 0.000E+00 total cpu time spent up to now is 2300.9 secs total energy = -677.47776274 Ry Harris-Foulkes estimate = -677.47781462 Ry estimated scf accuracy < 0.00009321 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 2.0 negative rho (up, down): 1.245E-01 0.000E+00 total cpu time spent up to now is 2316.1 secs total energy = -677.47786777 Ry Harris-Foulkes estimate = -677.47776696 Ry estimated scf accuracy < 0.00009345 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 2.9 negative rho (up, down): 1.218E-01 0.000E+00 total cpu time spent up to now is 2334.8 secs total energy = -677.47738219 Ry Harris-Foulkes estimate = -677.47788701 Ry estimated scf accuracy < 0.00009930 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.0 negative rho (up, down): 1.216E-01 0.000E+00 total cpu time spent up to now is 2357.7 secs total energy = -677.47710107 Ry Harris-Foulkes estimate = -677.47751788 Ry estimated scf accuracy < 0.00008104 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.0 negative rho (up, down): 1.228E-01 0.000E+00 total cpu time spent up to now is 2380.6 secs total energy = -677.47724377 Ry Harris-Foulkes estimate = -677.47721533 Ry estimated scf accuracy < 0.00007420 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 1.3 negative rho (up, down): 1.906E-01 0.000E+00 total cpu time spent up to now is 2394.4 secs total energy = -677.45539571 Ry Harris-Foulkes estimate = -677.47724496 Ry estimated scf accuracy < 0.00007740 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 5.0 negative rho (up, down): 1.034E-01 0.000E+00 total cpu time spent up to now is 2427.8 secs total energy = -677.46044793 Ry Harris-Foulkes estimate = -677.47563737 Ry estimated scf accuracy < 0.00075539 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 4.3 negative rho (up, down): 8.245E-02 0.000E+00 total cpu time spent up to now is 2460.7 secs total energy = -677.47612259 Ry Harris-Foulkes estimate = -677.47605608 Ry estimated scf accuracy < 0.00005536 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 3.4 negative rho (up, down): 6.880E-02 0.000E+00 total cpu time spent up to now is 2486.4 secs total energy = -677.47711978 Ry Harris-Foulkes estimate = -677.47669125 Ry estimated scf accuracy < 0.00013561 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 3.2 negative rho (up, down): 4.936E-02 0.000E+00 total cpu time spent up to now is 2510.3 secs total energy = -677.47794378 Ry Harris-Foulkes estimate = -677.47736997 Ry estimated scf accuracy < 0.00017194 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 3.4 negative rho (up, down): 8.728E-02 0.000E+00 total cpu time spent up to now is 2536.6 secs total energy = -677.47112285 Ry Harris-Foulkes estimate = -677.47861743 Ry estimated scf accuracy < 0.00022030 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 4.0 negative rho (up, down): 9.253E-02 0.000E+00 total cpu time spent up to now is 2566.6 secs total energy = -677.45437194 Ry Harris-Foulkes estimate = -677.47560713 Ry estimated scf accuracy < 0.00012254 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 4.9 negative rho (up, down): 9.625E-02 0.000E+00 total cpu time spent up to now is 2599.4 secs total energy = -677.47986052 Ry Harris-Foulkes estimate = -677.47994838 Ry estimated scf accuracy < 0.00008968 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 3.0 negative rho (up, down): 2.245E-01 0.000E+00 total cpu time spent up to now is 2622.5 secs total energy = -677.46991146 Ry Harris-Foulkes estimate = -677.47999456 Ry estimated scf accuracy < 0.00008917 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 5.0 negative rho (up, down): 1.801E-01 0.000E+00 total cpu time spent up to now is 2655.9 secs total energy = -677.34394942 Ry Harris-Foulkes estimate = -677.49404221 Ry estimated scf accuracy < 0.00683412 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbO2.save init_run : 13.05s CPU 7.21s WALL ( 1 calls) electrons : 3464.32s CPU 2647.29s WALL ( 1 calls) Called by init_run: wfcinit : 11.48s CPU 6.29s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 2928.27s CPU 2361.12s WALL ( 100 calls) sum_band : 473.61s CPU 250.49s WALL ( 100 calls) v_of_rho : 2.16s CPU 1.14s WALL ( 101 calls) v_h : 0.15s CPU 0.09s WALL ( 101 calls) v_xc : 2.01s CPU 1.05s WALL ( 101 calls) newd : 56.40s CPU 32.41s WALL ( 101 calls) mix_rho : 2.42s CPU 1.26s WALL ( 100 calls) Called by c_bands: init_us_2 : 10.71s CPU 5.69s WALL ( 3618 calls) cegterg : 2795.38s CPU 2292.23s WALL ( 1811 calls) Called by sum_band: sum_band:bec : 72.32s CPU 36.68s WALL ( 1800 calls) addusdens : 21.66s CPU 14.08s WALL ( 100 calls) Called by *egterg: h_psi : 1505.99s CPU 1090.50s WALL ( 9405 calls) s_psi : 243.00s CPU 200.62s WALL ( 9405 calls) g_psi : 3.46s CPU 3.28s WALL ( 7576 calls) cdiaghg : 600.24s CPU 598.58s WALL ( 9387 calls) cegterg:over : 147.96s CPU 147.32s WALL ( 7576 calls) cegterg:upda : 127.48s CPU 116.80s WALL ( 7576 calls) cegterg:last : 59.67s CPU 59.58s WALL ( 2309 calls) cdiaghg:chol : 38.60s CPU 39.20s WALL ( 9387 calls) cdiaghg:inve : 28.80s CPU 29.54s WALL ( 9387 calls) cdiaghg:para : 55.68s CPU 55.52s WALL ( 18774 calls) Called by h_psi: h_psi:vloc : 1013.97s CPU 714.65s WALL ( 9405 calls) h_psi:vnl : 484.36s CPU 369.32s WALL ( 9405 calls) add_vuspsi : 248.41s CPU 189.77s WALL ( 9405 calls) General routines calbec : 354.56s CPU 240.11s WALL ( 11205 calls) fft : 5.32s CPU 2.73s WALL ( 3123 calls) ffts : 0.52s CPU 0.29s WALL ( 804 calls) fftw : 1164.10s CPU 777.15s WALL ( 4952236 calls) interpolate : 1.68s CPU 0.86s WALL ( 804 calls) davcio : 0.02s CPU 1.12s WALL ( 36 calls) Parallel routines fft_scatter : 466.09s CPU 341.51s WALL ( 4956163 calls) PWSCF : 58m 6.23s CPU 44m26.92s WALL This run was terminated on: 2: 7:59 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=