Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:31:32 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 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 ) ( 0.5000000 ) 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 ) ( 1.1981286 ) 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 ) ( 0.5636697 ) ( 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 ) ( -0.5636697 ) ( 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 ) ( -0.5000000 ) 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 ) ( -1.1981286 ) 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 ) ( -0.5636697 ) ( 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 0.1391058), 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 11.6 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 31.4 secs total energy = -1155.21797797 Ry Harris-Foulkes estimate = -1163.97193868 Ry estimated scf accuracy < 11.18344897 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-03, avg # of iterations = 4.0 total cpu time spent up to now is 72.8 secs total energy = -1147.01926885 Ry Harris-Foulkes estimate = -1172.67311433 Ry estimated scf accuracy < 87.27046987 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-03, avg # of iterations = 4.0 total cpu time spent up to now is 109.7 secs total energy = -1160.82064051 Ry Harris-Foulkes estimate = -1163.35936124 Ry estimated scf accuracy < 8.40219017 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 1.0 total cpu time spent up to now is 127.5 secs total energy = -1161.46268300 Ry Harris-Foulkes estimate = -1161.65819750 Ry estimated scf accuracy < 1.29562065 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-04, avg # of iterations = 5.6 total cpu time spent up to now is 165.6 secs total energy = -1161.77762700 Ry Harris-Foulkes estimate = -1161.85564005 Ry estimated scf accuracy < 0.57310273 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 1.0 negative rho (up, down): 3.349E-04 0.000E+00 total cpu time spent up to now is 183.4 secs total energy = -1161.71599591 Ry Harris-Foulkes estimate = -1161.80225126 Ry estimated scf accuracy < 0.42673106 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 3.9 negative rho (up, down): 3.324E-03 0.000E+00 total cpu time spent up to now is 212.9 secs total energy = -1161.65856558 Ry Harris-Foulkes estimate = -1161.85860361 Ry estimated scf accuracy < 0.68707324 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 negative rho (up, down): 9.299E-03 0.000E+00 total cpu time spent up to now is 231.0 secs total energy = -1161.67390954 Ry Harris-Foulkes estimate = -1161.69938896 Ry estimated scf accuracy < 0.14624876 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 4.4 negative rho (up, down): 1.332E-02 0.000E+00 total cpu time spent up to now is 263.4 secs total energy = -1161.72202582 Ry Harris-Foulkes estimate = -1161.72302103 Ry estimated scf accuracy < 0.00745435 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-06, avg # of iterations = 2.0 negative rho (up, down): 2.618E-02 0.000E+00 total cpu time spent up to now is 283.7 secs total energy = -1161.72156873 Ry Harris-Foulkes estimate = -1161.72246284 Ry estimated scf accuracy < 0.00396565 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 4.3 negative rho (up, down): 3.149E-02 0.000E+00 total cpu time spent up to now is 315.2 secs total energy = -1161.72304282 Ry Harris-Foulkes estimate = -1161.72285843 Ry estimated scf accuracy < 0.00041391 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 2.0 negative rho (up, down): 2.125E-02 0.000E+00 total cpu time spent up to now is 337.6 secs total energy = -1161.72236895 Ry Harris-Foulkes estimate = -1161.72312278 Ry estimated scf accuracy < 0.00027295 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.1 total cpu time spent up to now is 364.5 secs total energy = -1161.71202178 Ry Harris-Foulkes estimate = -1161.72260155 Ry estimated scf accuracy < 0.00060764 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.8 negative rho (up, down): 3.409E-05 0.000E+00 total cpu time spent up to now is 400.9 secs total energy = -1161.71363210 Ry Harris-Foulkes estimate = -1161.71906078 Ry estimated scf accuracy < 0.00048746 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.0 negative rho (up, down): 3.023E-03 0.000E+00 total cpu time spent up to now is 431.6 secs total energy = -1161.71227424 Ry Harris-Foulkes estimate = -1161.71613940 Ry estimated scf accuracy < 0.00085167 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.7 negative rho (up, down): 5.674E-02 0.000E+00 total cpu time spent up to now is 467.4 secs total energy = -1161.71812525 Ry Harris-Foulkes estimate = -1161.72125971 Ry estimated scf accuracy < 0.00080370 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.8 negative rho (up, down): 1.475E-01 0.000E+00 total cpu time spent up to now is 504.0 secs total energy = -1161.72439247 Ry Harris-Foulkes estimate = -1161.72464402 Ry estimated scf accuracy < 0.00045992 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 4.0 negative rho (up, down): 1.119E-01 0.000E+00 total cpu time spent up to now is 542.5 secs total energy = -1161.72760333 Ry Harris-Foulkes estimate = -1161.73497468 Ry estimated scf accuracy < 0.00371164 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.9 negative rho (up, down): 9.488E-02 0.000E+00 total cpu time spent up to now is 578.1 secs total energy = -1161.72752826 Ry Harris-Foulkes estimate = -1161.72962581 Ry estimated scf accuracy < 0.00147509 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.0 negative rho (up, down): 1.236E-01 0.000E+00 total cpu time spent up to now is 606.3 secs total energy = -1161.73034668 Ry Harris-Foulkes estimate = -1161.72788558 Ry estimated scf accuracy < 0.00093828 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.2 negative rho (up, down): 1.152E-01 0.000E+00 total cpu time spent up to now is 636.4 secs total energy = -1161.72989032 Ry Harris-Foulkes estimate = -1161.73148283 Ry estimated scf accuracy < 0.00204870 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.0 negative rho (up, down): 8.158E-02 0.000E+00 total cpu time spent up to now is 663.6 secs total energy = -1161.72494803 Ry Harris-Foulkes estimate = -1161.73007947 Ry estimated scf accuracy < 0.00159455 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.9 negative rho (up, down): 5.175E-02 0.000E+00 total cpu time spent up to now is 697.3 secs total energy = -1161.72287275 Ry Harris-Foulkes estimate = -1161.72650578 Ry estimated scf accuracy < 0.00064392 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.0 negative rho (up, down): 5.545E-02 0.000E+00 total cpu time spent up to now is 726.8 secs total energy = -1161.72460648 Ry Harris-Foulkes estimate = -1161.72423002 Ry estimated scf accuracy < 0.00025982 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.0 negative rho (up, down): 5.052E-02 0.000E+00 total cpu time spent up to now is 748.3 secs total energy = -1161.72393520 Ry Harris-Foulkes estimate = -1161.72463542 Ry estimated scf accuracy < 0.00028568 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 3.0 negative rho (up, down): 2.520E-02 0.000E+00 total cpu time spent up to now is 775.4 secs total energy = -1161.72141881 Ry Harris-Foulkes estimate = -1161.72414924 Ry estimated scf accuracy < 0.00022799 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 3.1 negative rho (up, down): 9.118E-03 0.000E+00 total cpu time spent up to now is 804.7 secs total energy = -1161.72090895 Ry Harris-Foulkes estimate = -1161.72258830 Ry estimated scf accuracy < 0.00011210 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-08, avg # of iterations = 3.1 negative rho (up, down): 8.397E-04 0.000E+00 total cpu time spent up to now is 833.8 secs total energy = -1161.72014402 Ry Harris-Foulkes estimate = -1161.72161547 Ry estimated scf accuracy < 0.00008311 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-08, avg # of iterations = 3.1 negative rho (up, down): 2.779E-03 0.000E+00 total cpu time spent up to now is 862.7 secs total energy = -1161.72105413 Ry Harris-Foulkes estimate = -1161.72072941 Ry estimated scf accuracy < 0.00008441 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-08, avg # of iterations = 2.1 negative rho (up, down): 4.215E-04 0.000E+00 total cpu time spent up to now is 886.8 secs total energy = -1161.72046954 Ry Harris-Foulkes estimate = -1161.72113929 Ry estimated scf accuracy < 0.00008116 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 2.9 negative rho (up, down): 1.012E-03 0.000E+00 total cpu time spent up to now is 913.7 secs total energy = -1161.72082549 Ry Harris-Foulkes estimate = -1161.72063449 Ry estimated scf accuracy < 0.00008538 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 2.0 negative rho (up, down): 4.866E-02 0.000E+00 total cpu time spent up to now is 937.3 secs total energy = -1161.68039764 Ry Harris-Foulkes estimate = -1161.72086299 Ry estimated scf accuracy < 0.00008437 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 4.1 negative rho (up, down): 1.553E-03 0.000E+00 total cpu time spent up to now is 980.3 secs total energy = -1161.70980544 Ry Harris-Foulkes estimate = -1161.70924357 Ry estimated scf accuracy < 0.00048364 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1019.1 secs total energy = -1161.71571887 Ry Harris-Foulkes estimate = -1161.71528208 Ry estimated scf accuracy < 0.00031390 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 3.1 total cpu time spent up to now is 1052.5 secs total energy = -1161.71933987 Ry Harris-Foulkes estimate = -1161.71881862 Ry estimated scf accuracy < 0.00013996 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 3.1 negative rho (up, down): 2.507E-02 0.000E+00 total cpu time spent up to now is 1082.4 secs total energy = -1161.71870211 Ry Harris-Foulkes estimate = -1161.72026461 Ry estimated scf accuracy < 0.00008919 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 4.0 negative rho (up, down): 2.243E-02 0.000E+00 total cpu time spent up to now is 1120.2 secs total energy = -1161.72256922 Ry Harris-Foulkes estimate = -1161.72268298 Ry estimated scf accuracy < 0.00011022 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 2.0 negative rho (up, down): 3.474E-03 0.000E+00 total cpu time spent up to now is 1143.0 secs total energy = -1161.71974275 Ry Harris-Foulkes estimate = -1161.72258664 Ry estimated scf accuracy < 0.00010388 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 3.8 negative rho (up, down): 8.945E-03 0.000E+00 total cpu time spent up to now is 1177.7 secs total energy = -1161.69606617 Ry Harris-Foulkes estimate = -1161.72114951 Ry estimated scf accuracy < 0.00007732 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 8.242E-04 0.000E+00 total cpu time spent up to now is 1219.1 secs total energy = -1161.71509209 Ry Harris-Foulkes estimate = -1161.71325882 Ry estimated scf accuracy < 0.00034639 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.296E-03 0.000E+00 total cpu time spent up to now is 1249.2 secs total energy = -1161.71574030 Ry Harris-Foulkes estimate = -1161.71598944 Ry estimated scf accuracy < 0.00024881 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 negative rho (up, down): 1.596E-02 0.000E+00 total cpu time spent up to now is 1271.3 secs total energy = -1161.71131912 Ry Harris-Foulkes estimate = -1161.71575259 Ry estimated scf accuracy < 0.00025823 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.800E-01 0.000E+00 total cpu time spent up to now is 1303.0 secs total energy = -1161.68693697 Ry Harris-Foulkes estimate = -1161.71278093 Ry estimated scf accuracy < 0.00041130 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.1 total cpu time spent up to now is 1343.0 secs total energy = -1161.65015267 Ry Harris-Foulkes estimate = -1161.70710227 Ry estimated scf accuracy < 0.00120912 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.6 negative rho (up, down): 2.374E-05 0.000E+00 total cpu time spent up to now is 1384.7 secs total energy = -1161.71586547 Ry Harris-Foulkes estimate = -1161.71775637 Ry estimated scf accuracy < 0.00013814 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1414.6 secs total energy = -1161.71759117 Ry Harris-Foulkes estimate = -1161.71668774 Ry estimated scf accuracy < 0.00022149 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 9.149E-03 0.000E+00 total cpu time spent up to now is 1443.3 secs total energy = -1161.71531852 Ry Harris-Foulkes estimate = -1161.71813378 Ry estimated scf accuracy < 0.00015728 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 1.458E-02 0.000E+00 total cpu time spent up to now is 1481.8 secs total energy = -1161.72196247 Ry Harris-Foulkes estimate = -1161.72159859 Ry estimated scf accuracy < 0.00007743 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.9 negative rho (up, down): 2.026E-02 0.000E+00 total cpu time spent up to now is 1508.6 secs total energy = -1161.72233741 Ry Harris-Foulkes estimate = -1161.72206417 Ry estimated scf accuracy < 0.00008455 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.9 negative rho (up, down): 1.066E-05 0.000E+00 total cpu time spent up to now is 1534.9 secs total energy = -1161.71657170 Ry Harris-Foulkes estimate = -1161.72242391 Ry estimated scf accuracy < 0.00009545 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1572.3 secs total energy = -1161.71447554 Ry Harris-Foulkes estimate = -1161.72009820 Ry estimated scf accuracy < 0.00008858 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.5 total cpu time spent up to now is 1607.2 secs total energy = -1161.71827140 Ry Harris-Foulkes estimate = -1161.71730788 Ry estimated scf accuracy < 0.00018461 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1636.7 secs total energy = -1161.71959629 Ry Harris-Foulkes estimate = -1161.71909800 Ry estimated scf accuracy < 0.00012049 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 9.738E-02 0.000E+00 total cpu time spent up to now is 1664.4 secs total energy = -1161.70503203 Ry Harris-Foulkes estimate = -1161.71997981 Ry estimated scf accuracy < 0.00010576 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.7 negative rho (up, down): 6.722E-02 0.000E+00 total cpu time spent up to now is 1704.7 secs total energy = -1161.58318654 Ry Harris-Foulkes estimate = -1161.72797775 Ry estimated scf accuracy < 0.00102612 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.9 negative rho (up, down): 2.649E-03 0.000E+00 total cpu time spent up to now is 1747.8 secs total energy = -1161.68020376 Ry Harris-Foulkes estimate = -1161.70680045 Ry estimated scf accuracy < 0.00048634 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 1.716E-05 0.000E+00 total cpu time spent up to now is 1787.4 secs total energy = -1161.71966507 Ry Harris-Foulkes estimate = -1161.72095189 Ry estimated scf accuracy < 0.00007574 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1816.7 secs total energy = -1161.71987284 Ry Harris-Foulkes estimate = -1161.72019489 Ry estimated scf accuracy < 0.00008884 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.0 negative rho (up, down): 1.772E-05 0.000E+00 total cpu time spent up to now is 1840.3 secs total energy = -1161.72014776 Ry Harris-Foulkes estimate = -1161.71991313 Ry estimated scf accuracy < 0.00009545 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1863.9 secs total energy = -1161.71899320 Ry Harris-Foulkes estimate = -1161.72018559 Ry estimated scf accuracy < 0.00008896 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.0 negative rho (up, down): 1.259E-02 0.000E+00 total cpu time spent up to now is 1891.5 secs total energy = -1161.71795638 Ry Harris-Foulkes estimate = -1161.71933356 Ry estimated scf accuracy < 0.00011173 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.0 negative rho (up, down): 2.164E-02 0.000E+00 total cpu time spent up to now is 1929.1 secs total energy = -1161.72228334 Ry Harris-Foulkes estimate = -1161.72190687 Ry estimated scf accuracy < 0.00008303 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.0 negative rho (up, down): 9.638E-02 0.000E+00 total cpu time spent up to now is 1956.9 secs total energy = -1161.71981887 Ry Harris-Foulkes estimate = -1161.72251363 Ry estimated scf accuracy < 0.00010133 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.3 negative rho (up, down): 4.145E-02 0.000E+00 total cpu time spent up to now is 2001.1 secs total energy = -1161.71850764 Ry Harris-Foulkes estimate = -1161.72804623 Ry estimated scf accuracy < 0.00095163 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.1 negative rho (up, down): 1.402E-01 0.000E+00 total cpu time spent up to now is 2042.2 secs total energy = -1161.72089677 Ry Harris-Foulkes estimate = -1161.72353326 Ry estimated scf accuracy < 0.00017679 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.6 negative rho (up, down): 2.742E-01 0.000E+00 total cpu time spent up to now is 2082.5 secs total energy = -1161.74578629 Ry Harris-Foulkes estimate = -1161.73390460 Ry estimated scf accuracy < 0.00307571 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 5.1 negative rho (up, down): 2.326E-01 0.000E+00 total cpu time spent up to now is 2126.7 secs total energy = -1161.74853153 Ry Harris-Foulkes estimate = -1161.77567745 Ry estimated scf accuracy < 0.05316810 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.9 negative rho (up, down): 1.518E-02 0.000E+00 total cpu time spent up to now is 2167.1 secs total energy = -1161.60752730 Ry Harris-Foulkes estimate = -1161.75371992 Ry estimated scf accuracy < 0.02219156 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 5.6 negative rho (up, down): 4.248E-02 0.000E+00 total cpu time spent up to now is 2212.4 secs total energy = -1161.72176898 Ry Harris-Foulkes estimate = -1161.71661157 Ry estimated scf accuracy < 0.00009273 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.0 negative rho (up, down): 1.104E-02 0.000E+00 total cpu time spent up to now is 2249.7 secs total energy = -1161.71937703 Ry Harris-Foulkes estimate = -1161.72338165 Ry estimated scf accuracy < 0.00018840 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.0 negative rho (up, down): 4.543E-03 0.000E+00 total cpu time spent up to now is 2286.7 secs total energy = -1161.72103200 Ry Harris-Foulkes estimate = -1161.72162387 Ry estimated scf accuracy < 0.00008579 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.0 negative rho (up, down): 1.451E-03 0.000E+00 total cpu time spent up to now is 2313.8 secs total energy = -1161.72079288 Ry Harris-Foulkes estimate = -1161.72123982 Ry estimated scf accuracy < 0.00008063 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.8 total cpu time spent up to now is 2340.0 secs total energy = -1161.71769558 Ry Harris-Foulkes estimate = -1161.72089580 Ry estimated scf accuracy < 0.00008208 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.3 total cpu time spent up to now is 2372.7 secs total energy = -1161.71879806 Ry Harris-Foulkes estimate = -1161.71919783 Ry estimated scf accuracy < 0.00012175 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2397.9 secs total energy = -1161.71937090 Ry Harris-Foulkes estimate = -1161.71885836 Ry estimated scf accuracy < 0.00013549 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.0 negative rho (up, down): 2.153E-02 0.000E+00 total cpu time spent up to now is 2427.9 secs total energy = -1161.71932135 Ry Harris-Foulkes estimate = -1161.72035104 Ry estimated scf accuracy < 0.00009087 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.0 negative rho (up, down): 2.450E-03 0.000E+00 total cpu time spent up to now is 2465.3 secs total energy = -1161.69149697 Ry Harris-Foulkes estimate = -1161.72249716 Ry estimated scf accuracy < 0.00010599 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.2 total cpu time spent up to now is 2508.4 secs total energy = -1161.71622714 Ry Harris-Foulkes estimate = -1161.71465444 Ry estimated scf accuracy < 0.00030940 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.1 total cpu time spent up to now is 2540.2 secs total energy = -1161.71792824 Ry Harris-Foulkes estimate = -1161.71780057 Ry estimated scf accuracy < 0.00017894 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.3 negative rho (up, down): 5.882E-03 0.000E+00 total cpu time spent up to now is 2574.0 secs total energy = -1161.72044950 Ry Harris-Foulkes estimate = -1161.72020766 Ry estimated scf accuracy < 0.00009634 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.0 negative rho (up, down): 6.534E-02 0.000E+00 total cpu time spent up to now is 2604.3 secs total energy = -1161.71822194 Ry Harris-Foulkes estimate = -1161.72143952 Ry estimated scf accuracy < 0.00008436 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.1 negative rho (up, down): 2.729E-02 0.000E+00 total cpu time spent up to now is 2645.4 secs total energy = -1161.71999549 Ry Harris-Foulkes estimate = -1161.72532521 Ry estimated scf accuracy < 0.00041323 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.1 negative rho (up, down): 5.919E-02 0.000E+00 total cpu time spent up to now is 2684.7 secs total energy = -1161.72316580 Ry Harris-Foulkes estimate = -1161.72278819 Ry estimated scf accuracy < 0.00012405 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.0 negative rho (up, down): 1.033E-01 0.000E+00 total cpu time spent up to now is 2722.1 secs total energy = -1161.72623897 Ry Harris-Foulkes estimate = -1161.72491239 Ry estimated scf accuracy < 0.00033205 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.0 negative rho (up, down): 1.270E-01 0.000E+00 total cpu time spent up to now is 2761.5 secs total energy = -1161.73109633 Ry Harris-Foulkes estimate = -1161.72890588 Ry estimated scf accuracy < 0.00120819 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.8 negative rho (up, down): 2.249E-02 0.000E+00 total cpu time spent up to now is 2795.8 secs total energy = -1161.70197790 Ry Harris-Foulkes estimate = -1161.73185633 Ry estimated scf accuracy < 0.00220525 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.7 total cpu time spent up to now is 2836.3 secs total energy = -1161.71019928 Ry Harris-Foulkes estimate = -1161.72187952 Ry estimated scf accuracy < 0.00011071 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.0 total cpu time spent up to now is 2876.2 secs total energy = -1161.71633911 Ry Harris-Foulkes estimate = -1161.71843325 Ry estimated scf accuracy < 0.00013456 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.0 negative rho (up, down): 4.588E-03 0.000E+00 total cpu time spent up to now is 2905.7 secs total energy = -1161.71322396 Ry Harris-Foulkes estimate = -1161.71715168 Ry estimated scf accuracy < 0.00019934 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.0 negative rho (up, down): 1.542E-03 0.000E+00 total cpu time spent up to now is 2936.7 secs total energy = -1161.71554503 Ry Harris-Foulkes estimate = -1161.71461492 Ry estimated scf accuracy < 0.00030530 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.9 negative rho (up, down): 4.578E-05 0.000E+00 total cpu time spent up to now is 2963.4 secs total energy = -1161.71653921 Ry Harris-Foulkes estimate = -1161.71573211 Ry estimated scf accuracy < 0.00026410 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2990.4 secs total energy = -1161.71733636 Ry Harris-Foulkes estimate = -1161.71675765 Ry estimated scf accuracy < 0.00021881 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.1 negative rho (up, down): 5.316E-03 0.000E+00 total cpu time spent up to now is 3015.5 secs total energy = -1161.71285914 Ry Harris-Foulkes estimate = -1161.71745505 Ry estimated scf accuracy < 0.00018701 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 3.0 negative rho (up, down): 5.052E-02 0.000E+00 total cpu time spent up to now is 3047.3 secs total energy = -1161.68843802 Ry Harris-Foulkes estimate = -1161.71453912 Ry estimated scf accuracy < 0.00031037 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.6 negative rho (up, down): 5.281E-01 0.000E+00 total cpu time spent up to now is 3087.9 secs total energy = -1161.65273039 Ry Harris-Foulkes estimate = -1161.72386501 Ry estimated scf accuracy < 0.00027190 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 8.9 negative rho (up, down): 3.578E-01 0.000E+00 total cpu time spent up to now is 3160.5 secs total energy = -1157.75508960 Ry Harris-Foulkes estimate = -1162.75409359 Ry estimated scf accuracy < 54.90627725 Ry iteration # 97 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: 4 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 c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 4.51E-08, avg # of iterations = 31.6 negative rho (up, down): 2.759E-01 0.000E+00 total cpu time spent up to now is 3276.0 secs total energy = -1161.54223269 Ry Harris-Foulkes estimate = -1161.14855327 Ry estimated scf accuracy < 0.05121913 Ry iteration # 98 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.51E-08, avg # of iterations = 13.3 negative rho (up, down): 1.836E-05 0.000E+00 total cpu time spent up to now is 3341.1 secs total energy = -1161.44960235 Ry Harris-Foulkes estimate = -1161.55633194 Ry estimated scf accuracy < 0.02931375 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.51E-08, avg # of iterations = 9.5 negative rho (up, down): 5.136E-02 0.000E+00 total cpu time spent up to now is 3396.8 secs total energy = -1161.70719387 Ry Harris-Foulkes estimate = -1161.66783501 Ry estimated scf accuracy < 0.00024408 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 4.8 negative rho (up, down): 4.680E-01 0.000E+00 total cpu time spent up to now is 3437.7 secs total energy = -1161.66934368 Ry Harris-Foulkes estimate = -1161.72122167 Ry estimated scf accuracy < 0.00024026 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TaSbO4.save init_run : 13.78s CPU 9.08s WALL ( 1 calls) electrons : 4349.94s CPU 3426.15s WALL ( 1 calls) Called by init_run: wfcinit : 11.84s CPU 7.83s WALL ( 1 calls) potinit : 0.19s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 3623.90s CPU 3036.61s WALL ( 100 calls) sum_band : 643.56s CPU 340.32s WALL ( 100 calls) v_of_rho : 3.65s CPU 1.92s WALL ( 101 calls) v_h : 0.16s CPU 0.07s WALL ( 101 calls) v_xc : 3.48s CPU 1.85s WALL ( 101 calls) newd : 73.46s CPU 44.35s WALL ( 101 calls) mix_rho : 4.16s CPU 2.17s WALL ( 100 calls) Called by c_bands: init_us_2 : 12.14s CPU 6.29s WALL ( 3618 calls) cegterg : 3484.02s CPU 2963.62s WALL ( 1813 calls) Called by sum_band: sum_band:bec : 76.10s CPU 38.61s WALL ( 1800 calls) addusdens : 40.82s CPU 27.15s WALL ( 100 calls) Called by *egterg: h_psi : 1842.70s CPU 1350.53s WALL ( 8832 calls) s_psi : 238.95s CPU 224.12s WALL ( 8832 calls) g_psi : 3.38s CPU 3.77s WALL ( 7001 calls) cdiaghg : 840.24s CPU 851.67s WALL ( 8814 calls) cegterg:over : 197.90s CPU 197.09s WALL ( 7001 calls) cegterg:upda : 144.00s CPU 143.59s WALL ( 7001 calls) cegterg:last : 75.60s CPU 75.39s WALL ( 2138 calls) cdiaghg:chol : 55.51s CPU 57.06s WALL ( 8814 calls) cdiaghg:inve : 43.08s CPU 43.73s WALL ( 8814 calls) cdiaghg:para : 81.72s CPU 82.98s WALL ( 17628 calls) Called by h_psi: h_psi:vloc : 1333.03s CPU 924.93s WALL ( 8832 calls) h_psi:vnl : 498.69s CPU 416.00s WALL ( 8832 calls) add_vuspsi : 243.10s CPU 207.38s WALL ( 8832 calls) General routines calbec : 408.39s CPU 286.49s WALL ( 10632 calls) fft : 10.82s CPU 5.50s WALL ( 3123 calls) ffts : 1.09s CPU 0.56s WALL ( 804 calls) fftw : 1566.06s CPU 1025.57s WALL ( 5643924 calls) interpolate : 2.24s CPU 1.15s WALL ( 804 calls) davcio : 0.02s CPU 0.32s WALL ( 36 calls) Parallel routines fft_scatter : 609.18s CPU 437.63s WALL ( 5647851 calls) PWSCF : 1h12m CPU 0h57m WALL This run was terminated on: 2:28:53 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=