Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:30:52 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 69 40 11 5921 2612 389 Max 70 41 12 5928 2633 392 Sum 2505 1453 413 213287 94345 14047 bravais-lattice index = 14 lattice parameter (alat) = 9.2899 a.u. unit-cell volume = 2165.8092 (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 = 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)= 9.289893 celldm(2)= 1.127339 celldm(3)= 2.396257 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 1.127339 0.000000 ) a(3) = ( 0.000000 0.000000 2.396257 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.887044 -0.000000 ) b(3) = ( 0.000000 0.000000 0.417317 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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) Ta 13.00 180.94790 Ta( 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 ) ( 0.5636697 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1981286 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5636697 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1981286 ) 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 ) ( -0.5636697 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1981286 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5636697 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1981286 ) 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 0.1391058), wk = 0.0333333 k( 3) = ( 0.0000000 0.2217611 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2217611 0.1391058), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4435222 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4435222 0.1391058), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1391058), wk = 0.0666667 k( 9) = ( 0.2000000 0.2217611 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2217611 0.1391058), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4435222 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4435222 0.1391058), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1391058), wk = 0.0666667 k( 15) = ( 0.4000000 0.2217611 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2217611 0.1391058), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4435222 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4435222 0.1391058), 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: 213287 G-vectors FFT dimensions: ( 54, 64, 128) Smooth grid: 94345 G-vectors FFT dimensions: ( 45, 45, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.10 Mb ( 682, 202) NL pseudopotentials 2.58 Mb ( 341, 496) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.05 Mb ( 5928) G-vector shells 0.02 Mb ( 2999) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.41 Mb ( 682, 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) Initial potential from superposition of free atoms starting charge 167.99434, renormalised to 168.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 6.4 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 44.3 secs total energy = -1149.67233935 Ry Harris-Foulkes estimate = -1153.15750369 Ry estimated scf accuracy < 4.82172918 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 4.2 total cpu time spent up to now is 83.4 secs total energy = -1149.49459934 Ry Harris-Foulkes estimate = -1153.57162906 Ry estimated scf accuracy < 9.04712853 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 3.6 negative rho (up, down): 7.044E-04 0.000E+00 total cpu time spent up to now is 109.6 secs total energy = -1151.35272888 Ry Harris-Foulkes estimate = -1151.87682948 Ry estimated scf accuracy < 1.42315575 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-04, avg # of iterations = 2.8 negative rho (up, down): 6.864E-03 0.000E+00 total cpu time spent up to now is 132.3 secs total energy = -1151.67103054 Ry Harris-Foulkes estimate = -1151.77246435 Ry estimated scf accuracy < 0.31954565 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.3 negative rho (up, down): 2.204E-02 0.000E+00 total cpu time spent up to now is 154.1 secs total energy = -1151.71217461 Ry Harris-Foulkes estimate = -1151.72057784 Ry estimated scf accuracy < 0.02457388 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 6.3 negative rho (up, down): 4.326E-02 0.000E+00 total cpu time spent up to now is 208.0 secs total energy = -1151.72841310 Ry Harris-Foulkes estimate = -1151.72707846 Ry estimated scf accuracy < 0.00172802 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 3.0 negative rho (up, down): 6.933E-02 0.000E+00 total cpu time spent up to now is 237.2 secs total energy = -1151.73189099 Ry Harris-Foulkes estimate = -1151.72975765 Ry estimated scf accuracy < 0.00115070 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 3.0 negative rho (up, down): 2.002E-02 0.000E+00 total cpu time spent up to now is 264.9 secs total energy = -1151.72082281 Ry Harris-Foulkes estimate = -1151.73297506 Ry estimated scf accuracy < 0.00146140 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 3.0 negative rho (up, down): 1.827E-03 0.000E+00 total cpu time spent up to now is 296.9 secs total energy = -1151.71848676 Ry Harris-Foulkes estimate = -1151.72628824 Ry estimated scf accuracy < 0.00065236 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-07, avg # of iterations = 3.0 negative rho (up, down): 1.316E-03 0.000E+00 total cpu time spent up to now is 330.1 secs total energy = -1151.71918950 Ry Harris-Foulkes estimate = -1151.72217692 Ry estimated scf accuracy < 0.00033675 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.0 negative rho (up, down): 1.791E-03 0.000E+00 total cpu time spent up to now is 359.5 secs total energy = -1151.72110124 Ry Harris-Foulkes estimate = -1151.72028748 Ry estimated scf accuracy < 0.00031875 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 3.0 negative rho (up, down): 3.367E-02 0.000E+00 total cpu time spent up to now is 390.4 secs total energy = -1151.72015686 Ry Harris-Foulkes estimate = -1151.72286444 Ry estimated scf accuracy < 0.00032239 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 4.0 negative rho (up, down): 2.634E-02 0.000E+00 total cpu time spent up to now is 430.9 secs total energy = -1151.72695891 Ry Harris-Foulkes estimate = -1151.72805801 Ry estimated scf accuracy < 0.00080827 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 3.0 negative rho (up, down): 2.145E-02 0.000E+00 total cpu time spent up to now is 458.8 secs total energy = -1151.72644392 Ry Harris-Foulkes estimate = -1151.72734513 Ry estimated scf accuracy < 0.00062729 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 3.0 negative rho (up, down): 3.168E-02 0.000E+00 total cpu time spent up to now is 486.2 secs total energy = -1151.71877054 Ry Harris-Foulkes estimate = -1151.72668806 Ry estimated scf accuracy < 0.00056891 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 4.0 negative rho (up, down): 2.606E-02 0.000E+00 total cpu time spent up to now is 527.2 secs total energy = -1151.72436346 Ry Harris-Foulkes estimate = -1151.72539194 Ry estimated scf accuracy < 0.00032395 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 3.0 negative rho (up, down): 1.187E-02 0.000E+00 total cpu time spent up to now is 554.8 secs total energy = -1151.72178970 Ry Harris-Foulkes estimate = -1151.72460647 Ry estimated scf accuracy < 0.00028347 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 3.0 total cpu time spent up to now is 585.1 secs total energy = -1151.71531801 Ry Harris-Foulkes estimate = -1151.72280550 Ry estimated scf accuracy < 0.00026132 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.1 negative rho (up, down): 3.567E-02 0.000E+00 total cpu time spent up to now is 618.2 secs total energy = -1151.71395486 Ry Harris-Foulkes estimate = -1151.71906542 Ry estimated scf accuracy < 0.00048079 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.5 negative rho (up, down): 7.859E-02 0.000E+00 total cpu time spent up to now is 655.7 secs total energy = -1151.72125284 Ry Harris-Foulkes estimate = -1151.72151234 Ry estimated scf accuracy < 0.00020913 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.9 negative rho (up, down): 7.181E-02 0.000E+00 total cpu time spent up to now is 693.5 secs total energy = -1151.72356810 Ry Harris-Foulkes estimate = -1151.72364497 Ry estimated scf accuracy < 0.00029496 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.0 negative rho (up, down): 4.897E-01 0.000E+00 total cpu time spent up to now is 721.3 secs total energy = -1151.65696313 Ry Harris-Foulkes estimate = -1151.72371327 Ry estimated scf accuracy < 0.00026164 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 10.4 negative rho (up, down): 1.114E+00 0.000E+00 total cpu time spent up to now is 803.7 secs total energy = -1155.50248242 Ry Harris-Foulkes estimate = -1153.61433457 Ry estimated scf accuracy < 252.35739055 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 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: 4 eigenvalues not converged ethr = 1.24E-07, avg # of iterations = 16.0 negative rho (up, down): 2.768E+00 0.000E+00 total cpu time spent up to now is 885.4 secs total energy = -1159.39253938 Ry Harris-Foulkes estimate = -1156.00017628 Ry estimated scf accuracy < 449.53046466 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.24E-07, avg # of iterations = 13.0 negative rho (up, down): 3.886E+00 0.000E+00 total cpu time spent up to now is 971.8 secs total energy = -1139.38164221 Ry Harris-Foulkes estimate = -1159.67835230 Ry estimated scf accuracy < 596.49526164 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.24E-07, avg # of iterations = 14.3 negative rho (up, down): 3.077E-01 0.000E+00 total cpu time spent up to now is 1065.2 secs total energy = -1151.04580282 Ry Harris-Foulkes estimate = -1152.09949505 Ry estimated scf accuracy < 1.06092154 Ry iteration # 27 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: 2 eigenvalues not converged ethr = 1.24E-07, avg # of iterations = 13.8 negative rho (up, down): 1.493E-01 0.000E+00 total cpu time spent up to now is 1153.8 secs total energy = -1151.41805869 Ry Harris-Foulkes estimate = -1151.34644964 Ry estimated scf accuracy < 0.07043585 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 15.8 negative rho (up, down): 8.845E-02 0.000E+00 total cpu time spent up to now is 1230.4 secs total energy = -1151.65944079 Ry Harris-Foulkes estimate = -1151.47910184 Ry estimated scf accuracy < 0.00280109 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 5.0 negative rho (up, down): 8.761E-02 0.000E+00 total cpu time spent up to now is 1271.8 secs total energy = -1151.71714674 Ry Harris-Foulkes estimate = -1151.66433884 Ry estimated scf accuracy < 0.00090542 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 6.0 negative rho (up, down): 8.636E-02 0.000E+00 total cpu time spent up to now is 1309.7 secs total energy = -1151.72312797 Ry Harris-Foulkes estimate = -1151.71763039 Ry estimated scf accuracy < 0.00033394 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.0 negative rho (up, down): 8.691E-02 0.000E+00 total cpu time spent up to now is 1329.6 secs total energy = -1151.72378916 Ry Harris-Foulkes estimate = -1151.72313888 Ry estimated scf accuracy < 0.00033313 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.0 negative rho (up, down): 8.892E-02 0.000E+00 total cpu time spent up to now is 1347.5 secs total energy = -1151.72402200 Ry Harris-Foulkes estimate = -1151.72379157 Ry estimated scf accuracy < 0.00033713 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.0 negative rho (up, down): 8.952E-02 0.000E+00 total cpu time spent up to now is 1367.0 secs total energy = -1151.72411736 Ry Harris-Foulkes estimate = -1151.72403032 Ry estimated scf accuracy < 0.00034315 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.2 negative rho (up, down): 9.259E-02 0.000E+00 total cpu time spent up to now is 1385.6 secs total energy = -1151.72430127 Ry Harris-Foulkes estimate = -1151.72412099 Ry estimated scf accuracy < 0.00035327 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.6 negative rho (up, down): 1.180E-01 0.000E+00 total cpu time spent up to now is 1406.7 secs total energy = -1151.72541154 Ry Harris-Foulkes estimate = -1151.72432017 Ry estimated scf accuracy < 0.00040036 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.5 negative rho (up, down): 8.043E-02 0.000E+00 total cpu time spent up to now is 1442.0 secs total energy = -1151.72118853 Ry Harris-Foulkes estimate = -1151.72625738 Ry estimated scf accuracy < 0.00076118 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 4.2 negative rho (up, down): 9.418E-02 0.000E+00 total cpu time spent up to now is 1482.3 secs total energy = -1151.72385009 Ry Harris-Foulkes estimate = -1151.72311722 Ry estimated scf accuracy < 0.00033784 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.0 negative rho (up, down): 4.834E-02 0.000E+00 total cpu time spent up to now is 1511.5 secs total energy = -1151.71829235 Ry Harris-Foulkes estimate = -1151.72411497 Ry estimated scf accuracy < 0.00056248 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 4.1 negative rho (up, down): 5.299E-02 0.000E+00 total cpu time spent up to now is 1552.2 secs total energy = -1151.72168633 Ry Harris-Foulkes estimate = -1151.72121745 Ry estimated scf accuracy < 0.00019916 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.1 negative rho (up, down): 4.368E-02 0.000E+00 total cpu time spent up to now is 1575.0 secs total energy = -1151.72094105 Ry Harris-Foulkes estimate = -1151.72173309 Ry estimated scf accuracy < 0.00022824 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 6.404E-02 0.000E+00 total cpu time spent up to now is 1601.9 secs total energy = -1151.72176567 Ry Harris-Foulkes estimate = -1151.72109086 Ry estimated scf accuracy < 0.00020197 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 9.069E-02 0.000E+00 total cpu time spent up to now is 1632.1 secs total energy = -1151.72299250 Ry Harris-Foulkes estimate = -1151.72238657 Ry estimated scf accuracy < 0.00022235 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.2 negative rho (up, down): 8.797E-02 0.000E+00 total cpu time spent up to now is 1664.2 secs total energy = -1151.72340856 Ry Harris-Foulkes estimate = -1151.72378691 Ry estimated scf accuracy < 0.00034093 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.7 negative rho (up, down): 7.966E-02 0.000E+00 total cpu time spent up to now is 1687.7 secs total energy = -1151.72210394 Ry Harris-Foulkes estimate = -1151.72344279 Ry estimated scf accuracy < 0.00032126 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 7.745E-02 0.000E+00 total cpu time spent up to now is 1717.2 secs total energy = -1151.71383359 Ry Harris-Foulkes estimate = -1151.72241118 Ry estimated scf accuracy < 0.00027708 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 negative rho (up, down): 8.147E-02 0.000E+00 total cpu time spent up to now is 1759.4 secs total energy = -1151.71381520 Ry Harris-Foulkes estimate = -1151.71836916 Ry estimated scf accuracy < 0.00035252 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 negative rho (up, down): 1.479E-01 0.000E+00 total cpu time spent up to now is 1797.9 secs total energy = -1151.69676738 Ry Harris-Foulkes estimate = -1151.71527812 Ry estimated scf accuracy < 0.00046979 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 5.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 1842.8 secs total energy = -1151.71847164 Ry Harris-Foulkes estimate = -1151.72894384 Ry estimated scf accuracy < 0.00152801 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 negative rho (up, down): 7.361E-02 0.000E+00 total cpu time spent up to now is 1886.0 secs total energy = -1151.71482276 Ry Harris-Foulkes estimate = -1151.72385738 Ry estimated scf accuracy < 0.00045024 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.2 negative rho (up, down): 9.152E-02 0.000E+00 total cpu time spent up to now is 1929.1 secs total energy = -1151.71032312 Ry Harris-Foulkes estimate = -1151.71940514 Ry estimated scf accuracy < 0.00031465 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 negative rho (up, down): 1.114E-01 0.000E+00 total cpu time spent up to now is 1970.9 secs total energy = -1151.71019791 Ry Harris-Foulkes estimate = -1151.71463817 Ry estimated scf accuracy < 0.00057126 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 negative rho (up, down): 1.027E-01 0.000E+00 total cpu time spent up to now is 2009.4 secs total energy = -1151.71252268 Ry Harris-Foulkes estimate = -1151.71162217 Ry estimated scf accuracy < 0.00081624 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 1.678E-01 0.000E+00 total cpu time spent up to now is 2037.6 secs total energy = -1151.69964434 Ry Harris-Foulkes estimate = -1151.71265796 Ry estimated scf accuracy < 0.00071375 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.1 negative rho (up, down): 7.216E-02 0.000E+00 total cpu time spent up to now is 2080.3 secs total energy = -1151.69623548 Ry Harris-Foulkes estimate = -1151.70604516 Ry estimated scf accuracy < 0.00160779 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 negative rho (up, down): 7.825E-02 0.000E+00 total cpu time spent up to now is 2122.8 secs total energy = -1151.71769669 Ry Harris-Foulkes estimate = -1151.71620329 Ry estimated scf accuracy < 0.00038708 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.3 negative rho (up, down): 1.468E-01 0.000E+00 total cpu time spent up to now is 2157.1 secs total energy = -1151.70983025 Ry Harris-Foulkes estimate = -1151.71868783 Ry estimated scf accuracy < 0.00036638 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.9 negative rho (up, down): 4.125E-01 0.000E+00 total cpu time spent up to now is 2200.9 secs total energy = -1151.71147273 Ry Harris-Foulkes estimate = -1151.72858747 Ry estimated scf accuracy < 0.00169473 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 14.7 negative rho (up, down): 3.637E-01 0.000E+00 total cpu time spent up to now is 2289.2 secs total energy = -1151.39327120 Ry Harris-Foulkes estimate = -1152.06421266 Ry estimated scf accuracy < 4.87221938 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 12.9 negative rho (up, down): 3.067E-01 0.000E+00 total cpu time spent up to now is 2382.1 secs total energy = -1151.68087042 Ry Harris-Foulkes estimate = -1151.64658801 Ry estimated scf accuracy < 0.24530205 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.19E-07, avg # of iterations = 11.1 negative rho (up, down): 3.038E-01 0.000E+00 total cpu time spent up to now is 2437.0 secs total energy = -1151.75750682 Ry Harris-Foulkes estimate = -1151.69997288 Ry estimated scf accuracy < 0.07287476 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 6.6 negative rho (up, down): 4.043E-01 0.000E+00 total cpu time spent up to now is 2479.4 secs total energy = -1151.84780179 Ry Harris-Foulkes estimate = -1151.75791517 Ry estimated scf accuracy < 0.08065670 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 15.7 negative rho (up, down): 3.665E-01 0.000E+00 total cpu time spent up to now is 2570.7 secs total energy = -1151.60889437 Ry Harris-Foulkes estimate = -1151.97621352 Ry estimated scf accuracy < 2.42879436 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 13.8 negative rho (up, down): 7.340E-02 0.000E+00 total cpu time spent up to now is 2654.0 secs total energy = -1151.03653697 Ry Harris-Foulkes estimate = -1151.70493014 Ry estimated scf accuracy < 0.32547703 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.19E-07, avg # of iterations = 16.1 negative rho (up, down): 8.160E-02 0.000E+00 total cpu time spent up to now is 2743.8 secs total energy = -1151.70978045 Ry Harris-Foulkes estimate = -1151.62875668 Ry estimated scf accuracy < 0.00170478 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 5.4 negative rho (up, down): 8.057E-02 0.000E+00 total cpu time spent up to now is 2791.0 secs total energy = -1151.71999596 Ry Harris-Foulkes estimate = -1151.71124583 Ry estimated scf accuracy < 0.00035287 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.9 negative rho (up, down): 7.645E-02 0.000E+00 total cpu time spent up to now is 2813.8 secs total energy = -1151.72042941 Ry Harris-Foulkes estimate = -1151.72003221 Ry estimated scf accuracy < 0.00032922 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.9 negative rho (up, down): 6.861E-02 0.000E+00 total cpu time spent up to now is 2838.2 secs total energy = -1151.71984215 Ry Harris-Foulkes estimate = -1151.72047240 Ry estimated scf accuracy < 0.00031167 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 5.411E-02 0.000E+00 total cpu time spent up to now is 2865.8 secs total energy = -1151.71797033 Ry Harris-Foulkes estimate = -1151.71999584 Ry estimated scf accuracy < 0.00028612 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 5.667E-02 0.000E+00 total cpu time spent up to now is 2897.4 secs total energy = -1151.71972252 Ry Harris-Foulkes estimate = -1151.71859137 Ry estimated scf accuracy < 0.00031180 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 7.132E-02 0.000E+00 total cpu time spent up to now is 2928.4 secs total energy = -1151.72123416 Ry Harris-Foulkes estimate = -1151.72023807 Ry estimated scf accuracy < 0.00026958 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.2 negative rho (up, down): 1.005E-01 0.000E+00 total cpu time spent up to now is 2961.4 secs total energy = -1151.72246522 Ry Harris-Foulkes estimate = -1151.72197029 Ry estimated scf accuracy < 0.00025440 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.2 negative rho (up, down): 7.426E-02 0.000E+00 total cpu time spent up to now is 3002.7 secs total energy = -1151.71345179 Ry Harris-Foulkes estimate = -1151.72488076 Ry estimated scf accuracy < 0.00042101 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.2 negative rho (up, down): 1.541E-01 0.000E+00 total cpu time spent up to now is 3047.3 secs total energy = -1151.68317575 Ry Harris-Foulkes estimate = -1151.72047698 Ry estimated scf accuracy < 0.00033675 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.3 negative rho (up, down): 1.115E-01 0.000E+00 total cpu time spent up to now is 3090.7 secs total energy = -1151.70776652 Ry Harris-Foulkes estimate = -1151.70767256 Ry estimated scf accuracy < 0.00182576 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 negative rho (up, down): 1.226E-01 0.000E+00 total cpu time spent up to now is 3132.3 secs total energy = -1151.71787253 Ry Harris-Foulkes estimate = -1151.71835325 Ry estimated scf accuracy < 0.00093812 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.1 negative rho (up, down): 1.695E-01 0.000E+00 total cpu time spent up to now is 3173.5 secs total energy = -1151.72503640 Ry Harris-Foulkes estimate = -1151.72399986 Ry estimated scf accuracy < 0.00107201 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.1 negative rho (up, down): 2.042E-01 0.000E+00 total cpu time spent up to now is 3216.1 secs total energy = -1151.73218346 Ry Harris-Foulkes estimate = -1151.72825329 Ry estimated scf accuracy < 0.00313746 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 5.0 negative rho (up, down): 1.603E-01 0.000E+00 total cpu time spent up to now is 3265.8 secs total energy = -1151.72286001 Ry Harris-Foulkes estimate = -1151.73581164 Ry estimated scf accuracy < 0.00697465 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.2 negative rho (up, down): 2.199E-01 0.000E+00 total cpu time spent up to now is 3308.8 secs total energy = -1151.73141361 Ry Harris-Foulkes estimate = -1151.72718460 Ry estimated scf accuracy < 0.00248953 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.7 negative rho (up, down): 3.954E-01 0.000E+00 total cpu time spent up to now is 3351.7 secs total energy = -1151.76582491 Ry Harris-Foulkes estimate = -1151.74108916 Ry estimated scf accuracy < 0.01013673 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.19E-07, avg # of iterations = 17.2 negative rho (up, down): 3.491E-01 0.000E+00 total cpu time spent up to now is 3441.5 secs total energy = -1151.64355214 Ry Harris-Foulkes estimate = -1151.94128213 Ry estimated scf accuracy < 1.48919306 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 13.6 negative rho (up, down): 4.964E-01 0.000E+00 total cpu time spent up to now is 3523.0 secs total energy = -1151.95033829 Ry Harris-Foulkes estimate = -1151.72732005 Ry estimated scf accuracy < 0.19508438 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.19E-07, avg # of iterations = 14.1 negative rho (up, down): 8.675E-01 0.000E+00 total cpu time spent up to now is 3607.2 secs total energy = -1139.36227050 Ry Harris-Foulkes estimate = -1153.75255052 Ry estimated scf accuracy < 277.20326502 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 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: 4 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 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 ethr = 1.19E-07, avg # of iterations = 22.2 negative rho (up, down): 1.277E-01 0.000E+00 total cpu time spent up to now is 3698.1 secs total energy = -1151.22082449 Ry Harris-Foulkes estimate = -1151.43511777 Ry estimated scf accuracy < 0.23535298 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 14.1 negative rho (up, down): 3.265E-01 0.000E+00 total cpu time spent up to now is 3783.5 secs total energy = -1151.43211123 Ry Harris-Foulkes estimate = -1151.35542379 Ry estimated scf accuracy < 0.01292952 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.19E-07, avg # of iterations = 13.4 negative rho (up, down): 2.264E-01 0.000E+00 total cpu time spent up to now is 3850.7 secs total energy = -1151.43827140 Ry Harris-Foulkes estimate = -1151.57610905 Ry estimated scf accuracy < 0.03448958 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.19E-07, avg # of iterations = 13.3 negative rho (up, down): 2.242E-01 0.000E+00 total cpu time spent up to now is 3917.0 secs total energy = -1151.73704038 Ry Harris-Foulkes estimate = -1151.73216928 Ry estimated scf accuracy < 0.01018141 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.4 negative rho (up, down): 3.008E-01 0.000E+00 total cpu time spent up to now is 3945.5 secs total energy = -1151.75370975 Ry Harris-Foulkes estimate = -1151.73708486 Ry estimated scf accuracy < 0.01002334 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 5.0 negative rho (up, down): 3.107E-01 0.000E+00 total cpu time spent up to now is 3991.0 secs total energy = -1151.77241265 Ry Harris-Foulkes estimate = -1151.77201460 Ry estimated scf accuracy < 0.06043287 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 6.7 negative rho (up, down): 2.372E-01 0.000E+00 total cpu time spent up to now is 4040.7 secs total energy = -1151.70674201 Ry Harris-Foulkes estimate = -1151.77289559 Ry estimated scf accuracy < 0.07291320 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 5.3 negative rho (up, down): 2.307E-01 0.000E+00 total cpu time spent up to now is 4087.1 secs total energy = -1151.73693890 Ry Harris-Foulkes estimate = -1151.73239815 Ry estimated scf accuracy < 0.01302727 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 6.7 negative rho (up, down): 2.496E-01 0.000E+00 total cpu time spent up to now is 4127.6 secs total energy = -1151.74418434 Ry Harris-Foulkes estimate = -1151.73710375 Ry estimated scf accuracy < 0.01171519 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.1 negative rho (up, down): 2.478E-01 0.000E+00 total cpu time spent up to now is 4170.9 secs total energy = -1151.74518540 Ry Harris-Foulkes estimate = -1151.74607538 Ry estimated scf accuracy < 0.01863373 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 2.599E-01 0.000E+00 total cpu time spent up to now is 4199.6 secs total energy = -1151.74961190 Ry Harris-Foulkes estimate = -1151.74529547 Ry estimated scf accuracy < 0.01749126 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.2 negative rho (up, down): 2.056E-01 0.000E+00 total cpu time spent up to now is 4239.9 secs total energy = -1151.72546736 Ry Harris-Foulkes estimate = -1151.75067568 Ry estimated scf accuracy < 0.02328582 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.9 negative rho (up, down): 2.089E-01 0.000E+00 total cpu time spent up to now is 4281.9 secs total energy = -1151.73656486 Ry Harris-Foulkes estimate = -1151.73381245 Ry estimated scf accuracy < 0.00661293 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 2.206E-01 0.000E+00 total cpu time spent up to now is 4309.9 secs total energy = -1151.73839045 Ry Harris-Foulkes estimate = -1151.73666792 Ry estimated scf accuracy < 0.00713931 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 negative rho (up, down): 1.897E-01 0.000E+00 total cpu time spent up to now is 4351.1 secs total energy = -1151.72370455 Ry Harris-Foulkes estimate = -1151.74006096 Ry estimated scf accuracy < 0.00964592 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.1 negative rho (up, down): 1.615E-01 0.000E+00 total cpu time spent up to now is 4392.7 secs total energy = -1151.71272417 Ry Harris-Foulkes estimate = -1151.72998428 Ry estimated scf accuracy < 0.00449056 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.4 negative rho (up, down): 2.050E-01 0.000E+00 total cpu time spent up to now is 4435.6 secs total energy = -1151.70059832 Ry Harris-Foulkes estimate = -1151.72024865 Ry estimated scf accuracy < 0.00180125 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TaSbO4.save init_run : 14.12s CPU 9.19s WALL ( 1 calls) electrons : 5379.47s CPU 4423.96s WALL ( 1 calls) Called by init_run: wfcinit : 12.20s CPU 7.94s WALL ( 1 calls) potinit : 0.20s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 4655.26s CPU 4035.25s WALL ( 100 calls) sum_band : 640.80s CPU 338.98s WALL ( 100 calls) v_of_rho : 3.68s CPU 1.96s WALL ( 101 calls) v_h : 0.16s CPU 0.07s WALL ( 101 calls) v_xc : 3.52s CPU 1.89s WALL ( 101 calls) newd : 74.22s CPU 44.58s WALL ( 101 calls) mix_rho : 4.18s CPU 2.21s WALL ( 100 calls) Called by c_bands: init_us_2 : 11.02s CPU 5.78s WALL ( 3618 calls) cegterg : 4517.23s CPU 3963.37s WALL ( 1802 calls) Called by sum_band: sum_band:bec : 75.87s CPU 38.48s WALL ( 1800 calls) addusdens : 41.42s CPU 27.48s WALL ( 100 calls) Called by *egterg: h_psi : 2107.07s CPU 1573.50s WALL ( 12238 calls) s_psi : 282.79s CPU 266.73s WALL ( 12238 calls) g_psi : 4.58s CPU 4.72s WALL ( 10418 calls) cdiaghg : 1394.55s CPU 1412.05s WALL ( 12220 calls) cegterg:over : 266.83s CPU 266.26s WALL ( 10418 calls) cegterg:upda : 199.86s CPU 200.16s WALL ( 10418 calls) cegterg:last : 118.94s CPU 119.02s WALL ( 2491 calls) cdiaghg:chol : 93.83s CPU 96.05s WALL ( 12220 calls) cdiaghg:inve : 71.84s CPU 73.20s WALL ( 12220 calls) cdiaghg:para : 139.14s CPU 139.83s WALL ( 24440 calls) Called by h_psi: h_psi:vloc : 1521.20s CPU 1071.83s WALL ( 12238 calls) h_psi:vnl : 574.21s CPU 491.24s WALL ( 12238 calls) add_vuspsi : 283.52s CPU 246.59s WALL ( 12238 calls) General routines calbec : 440.82s CPU 321.15s WALL ( 14038 calls) fft : 11.71s CPU 6.02s WALL ( 3123 calls) ffts : 1.14s CPU 0.60s WALL ( 804 calls) fftw : 1743.50s CPU 1160.51s WALL ( 6464124 calls) interpolate : 2.34s CPU 1.20s WALL ( 804 calls) davcio : 0.03s CPU 6.01s WALL ( 36 calls) Parallel routines fft_scatter : 661.24s CPU 492.23s WALL ( 6468051 calls) PWSCF : 1h30m CPU 1h14m WALL This run was terminated on: 2:45: 4 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=