Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:16:21 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 122 106 29 7016 5705 811 Max 123 107 30 7018 5734 815 Sum 4407 3849 1045 252615 205897 29287 bravais-lattice index = 14 lattice parameter (alat) = 14.0350 a.u. unit-cell volume = 4882.4351 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 248.00 number of Kohn-Sham states= 298 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 211.0000 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)= 14.034995 celldm(2)= 1.331359 celldm(3)= 1.483775 celldm(4)= 0.448071 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 1.331359 0.000000 ) a(3) = ( 0.000000 0.664837 1.326492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.751112 -0.376457 ) b(3) = ( 0.000000 0.000000 0.753868 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6656793 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6656793 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2512894), wk = 0.0555556 k( 3) = ( 0.0000000 0.2503708 -0.1254857), wk = 0.0555556 k( 4) = ( 0.0000000 0.2503708 0.1258037), wk = 0.0555556 k( 5) = ( 0.0000000 0.2503708 -0.3767750), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2512894), wk = 0.1111111 k( 8) = ( 0.2500000 0.2503708 -0.1254857), wk = 0.1111111 k( 9) = ( 0.2500000 0.2503708 0.1258037), wk = 0.1111111 k( 10) = ( 0.2500000 0.2503708 -0.3767750), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2512894), wk = 0.0555556 k( 13) = ( -0.5000000 0.2503708 -0.1254857), wk = 0.0555556 k( 14) = ( -0.5000000 0.2503708 0.1258037), wk = 0.0555556 k( 15) = ( -0.5000000 0.2503708 -0.3767750), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 252615 G-vectors FFT dimensions: ( 72, 90, 100) Smooth grid: 205897 G-vectors FFT dimensions: ( 64, 81, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.56 Mb ( 1442, 298) NL pseudopotentials 8.98 Mb ( 721, 816) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.05 Mb ( 7017) G-vector shells 0.05 Mb ( 6818) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.23 Mb ( 1442, 1192) Each subspace H/S matrix 1.36 Mb ( 298, 298) Each matrix 7.42 Mb ( 816, 2, 298) Arrays for rho mixing 2.37 Mb ( 19440, 8) Initial potential from superposition of free atoms starting charge 247.97287, renormalised to 248.00000 Starting wfc are 352 randomized atomic wfcs total cpu time spent up to now is 25.1 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 5.5 total cpu time spent up to now is 153.9 secs total energy = -1963.39135048 Ry Harris-Foulkes estimate = -1963.77380914 Ry estimated scf accuracy < 0.50329463 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 5.3 total cpu time spent up to now is 257.9 secs total energy = -1963.06727874 Ry Harris-Foulkes estimate = -1963.93190795 Ry estimated scf accuracy < 4.32506651 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 5.0 negative rho (up, down): 4.371E-05 0.000E+00 total cpu time spent up to now is 376.2 secs total energy = -1919.08408337 Ry Harris-Foulkes estimate = -1972.30859502 Ry estimated scf accuracy < 47343.25223575 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 6.1 total cpu time spent up to now is 488.1 secs total energy = -1958.64974434 Ry Harris-Foulkes estimate = -1964.98519144 Ry estimated scf accuracy < 1129.54947708 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 4.0 total cpu time spent up to now is 575.6 secs total energy = -1963.51500548 Ry Harris-Foulkes estimate = -1963.63069274 Ry estimated scf accuracy < 2.58500843 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 3.5 total cpu time spent up to now is 640.2 secs total energy = -1963.22967694 Ry Harris-Foulkes estimate = -1963.92497821 Ry estimated scf accuracy < 44.05491941 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 704.5 secs total energy = -1963.63209085 Ry Harris-Foulkes estimate = -1963.63903398 Ry estimated scf accuracy < 0.31098953 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 749.7 secs total energy = -1963.63105448 Ry Harris-Foulkes estimate = -1963.63794509 Ry estimated scf accuracy < 0.38560522 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 799.9 secs total energy = -1963.63303295 Ry Harris-Foulkes estimate = -1963.63937127 Ry estimated scf accuracy < 0.48657151 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.3 total cpu time spent up to now is 846.1 secs total energy = -1963.63548486 Ry Harris-Foulkes estimate = -1963.63601526 Ry estimated scf accuracy < 0.21901470 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 1.0 total cpu time spent up to now is 891.3 secs total energy = -1963.63411788 Ry Harris-Foulkes estimate = -1963.63762920 Ry estimated scf accuracy < 0.37190306 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 1.0 total cpu time spent up to now is 936.4 secs total energy = -1963.54410898 Ry Harris-Foulkes estimate = -1963.63582323 Ry estimated scf accuracy < 0.19695223 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-05, avg # of iterations = 5.0 negative rho (up, down): 3.057E-03 0.000E+00 total cpu time spent up to now is 1058.6 secs total energy = -1903.73581163 Ry Harris-Foulkes estimate = -2003.62880523 Ry estimated scf accuracy < 97602.81863540 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-05, avg # of iterations = 10.9 total cpu time spent up to now is 1208.8 secs total energy = -1963.41655146 Ry Harris-Foulkes estimate = -1963.18336524 Ry estimated scf accuracy < 8.69242380 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-05, avg # of iterations = 2.9 total cpu time spent up to now is 1271.7 secs total energy = -1963.61456368 Ry Harris-Foulkes estimate = -1963.52571936 Ry estimated scf accuracy < 0.69586335 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1321.4 secs total energy = -1963.63184538 Ry Harris-Foulkes estimate = -1963.62497105 Ry estimated scf accuracy < 0.32259650 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1371.5 secs total energy = -1963.63402519 Ry Harris-Foulkes estimate = -1963.63509174 Ry estimated scf accuracy < 0.21944850 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-05, avg # of iterations = 1.1 total cpu time spent up to now is 1417.2 secs total energy = -1963.63482509 Ry Harris-Foulkes estimate = -1963.63527927 Ry estimated scf accuracy < 0.14461090 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1466.6 secs total energy = -1963.63094824 Ry Harris-Foulkes estimate = -1963.63952983 Ry estimated scf accuracy < 0.54974402 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1516.1 secs total energy = -1963.63512851 Ry Harris-Foulkes estimate = -1963.63520048 Ry estimated scf accuracy < 0.13488315 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1561.5 secs total energy = -1963.63479936 Ry Harris-Foulkes estimate = -1963.63533971 Ry estimated scf accuracy < 0.14761045 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1606.9 secs total energy = -1963.56763421 Ry Harris-Foulkes estimate = -1963.63524888 Ry estimated scf accuracy < 0.13188113 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 5.0 negative rho (up, down): 2.600E-03 0.000E+00 total cpu time spent up to now is 1731.1 secs total energy = -1906.32303500 Ry Harris-Foulkes estimate = -1992.19335404 Ry estimated scf accuracy < 92124.20197020 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 8.9 total cpu time spent up to now is 1878.9 secs total energy = -1963.50694012 Ry Harris-Foulkes estimate = -1963.11678283 Ry estimated scf accuracy < 0.43836963 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1934.1 secs total energy = -1963.62240243 Ry Harris-Foulkes estimate = -1963.52361792 Ry estimated scf accuracy < 0.08279457 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1980.2 secs total energy = -1963.63375800 Ry Harris-Foulkes estimate = -1963.62350509 Ry estimated scf accuracy < 0.11142316 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2028.7 secs total energy = -1963.63399688 Ry Harris-Foulkes estimate = -1963.63486357 Ry estimated scf accuracy < 0.19357172 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2077.4 secs total energy = -1963.63469158 Ry Harris-Foulkes estimate = -1963.63521446 Ry estimated scf accuracy < 0.13990228 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2123.0 secs total energy = -1963.63453335 Ry Harris-Foulkes estimate = -1963.63515761 Ry estimated scf accuracy < 0.13041715 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2172.6 secs total energy = -1963.63192997 Ry Harris-Foulkes estimate = -1963.63790767 Ry estimated scf accuracy < 0.36319193 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2223.6 secs total energy = -1963.63066243 Ry Harris-Foulkes estimate = -1963.63923593 Ry estimated scf accuracy < 0.51119160 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2276.5 secs total energy = -1963.60294483 Ry Harris-Foulkes estimate = -1963.63885128 Ry estimated scf accuracy < 0.48451553 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 5.1 total cpu time spent up to now is 2394.1 secs total energy = -1962.06824723 Ry Harris-Foulkes estimate = -1964.35907713 Ry estimated scf accuracy < 264.57594910 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 4.1 total cpu time spent up to now is 2493.2 secs total energy = -1963.58297339 Ry Harris-Foulkes estimate = -1963.67958696 Ry estimated scf accuracy < 4.84612282 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 2.6 total cpu time spent up to now is 2551.8 secs total energy = -1963.63037767 Ry Harris-Foulkes estimate = -1963.63597480 Ry estimated scf accuracy < 0.22110439 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2608.2 secs total energy = -1963.59842516 Ry Harris-Foulkes estimate = -1963.66915282 Ry estimated scf accuracy < 3.47143781 Ry iteration # 37 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2664.2 secs total energy = -1963.62121974 Ry Harris-Foulkes estimate = -1963.64388687 Ry estimated scf accuracy < 0.94950356 Ry iteration # 38 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 3.0 total cpu time spent up to now is 2728.7 secs total energy = -1963.49940939 Ry Harris-Foulkes estimate = -1963.74022450 Ry estimated scf accuracy < 11.69417376 Ry iteration # 39 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 4.0 total cpu time spent up to now is 2829.6 secs total energy = -1961.32543306 Ry Harris-Foulkes estimate = -1964.68444144 Ry estimated scf accuracy < 432.29007547 Ry iteration # 40 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 4.0 total cpu time spent up to now is 2934.3 secs total energy = -1963.00162183 Ry Harris-Foulkes estimate = -1964.03308309 Ry estimated scf accuracy < 80.01157157 Ry iteration # 41 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3024.4 secs total energy = -1962.94202727 Ry Harris-Foulkes estimate = -1964.08983086 Ry estimated scf accuracy < 81.67476791 Ry iteration # 42 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3129.0 secs total energy = -1960.95513963 Ry Harris-Foulkes estimate = -1964.83466250 Ry estimated scf accuracy < 477.05678207 Ry iteration # 43 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 5.1 total cpu time spent up to now is 3257.4 secs total energy = -1945.48226196 Ry Harris-Foulkes estimate = -1966.96652080 Ry estimated scf accuracy < 14234.70335335 Ry iteration # 44 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 5.3 total cpu time spent up to now is 3379.6 secs total energy = -1963.34765993 Ry Harris-Foulkes estimate = -1963.49345815 Ry estimated scf accuracy < 3.30201584 Ry iteration # 45 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 6.0 negative rho (up, down): 3.785E-03 0.000E+00 total cpu time spent up to now is 3506.3 secs total energy = -1840.52618433 Ry Harris-Foulkes estimate = -2081.86229452 Ry estimated scf accuracy < 191963.92423231 Ry iteration # 46 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 6.0 negative rho (up, down): 8.803E-02 0.000E+00 total cpu time spent up to now is 3635.8 secs total energy = -1855.43245929 Ry Harris-Foulkes estimate = -2001.71120897 Ry estimated scf accuracy < 164158.83970773 Ry iteration # 47 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 7.0 negative rho (up, down): 2.090E-02 0.000E+00 total cpu time spent up to now is 3765.2 secs total energy = -1767.49176255 Ry Harris-Foulkes estimate = -2373.20653026 Ry estimated scf accuracy < 291807.73004324 Ry iteration # 48 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 17.3 total cpu time spent up to now is 3931.9 secs total energy = -1953.44503464 Ry Harris-Foulkes estimate = -1965.91512096 Ry estimated scf accuracy < 3434.36555711 Ry iteration # 49 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 7.8 total cpu time spent up to now is 4076.7 secs total energy = -1931.54670843 Ry Harris-Foulkes estimate = -1969.11855476 Ry estimated scf accuracy < 35814.75602292 Ry iteration # 50 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 5.7 negative rho (up, down): 1.521E-03 0.000E+00 total cpu time spent up to now is 4202.6 secs total energy = -1887.50158975 Ry Harris-Foulkes estimate = -2014.26314953 Ry estimated scf accuracy < 110212.78515330 Ry iteration # 51 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 5.1 negative rho (up, down): 1.125E-02 0.000E+00 total cpu time spent up to now is 4319.8 secs total energy = -1840.50888351 Ry Harris-Foulkes estimate = -2067.37415619 Ry estimated scf accuracy < 203265.29532544 Ry iteration # 52 ecut= 46.00 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 c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 19.3 total cpu time spent up to now is 4472.3 secs total energy = -1962.06294789 Ry Harris-Foulkes estimate = -1963.72830125 Ry estimated scf accuracy < 183.52343621 Ry iteration # 53 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 4.4 negative rho (up, down): 8.678E+00 0.000E+00 total cpu time spent up to now is 4587.7 secs total energy = -1899.62326125 Ry Harris-Foulkes estimate = -1964.06330052 Ry estimated scf accuracy < 301.08736884 Ry iteration # 54 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 8.0 negative rho (up, down): 1.910E-01 0.000E+00 total cpu time spent up to now is 4732.7 secs total energy = -1740.53497217 Ry Harris-Foulkes estimate = -6437.75414635 Ry estimated scf accuracy < 366987.95310867 Ry iteration # 55 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 6.1 negative rho (up, down): 9.295E-01 0.000E+00 total cpu time spent up to now is 4864.7 secs total energy = -1760.15033678 Ry Harris-Foulkes estimate = -2633.32338958 Ry estimated scf accuracy < 342959.44220647 Ry iteration # 56 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 6.9 negative rho (up, down): 3.938E-02 0.000E+00 total cpu time spent up to now is 4991.2 secs total energy = -1779.46339777 Ry Harris-Foulkes estimate = -3027.17743715 Ry estimated scf accuracy < 308838.79968457 Ry iteration # 57 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 6.0 negative rho (up, down): 3.538E-02 0.000E+00 total cpu time spent up to now is 5111.1 secs total energy = -1780.45222115 Ry Harris-Foulkes estimate = -2508.14932952 Ry estimated scf accuracy < 345324.08669380 Ry iteration # 58 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 17.5 negative rho (up, down): 5.973E-02 0.000E+00 total cpu time spent up to now is 5268.8 secs total energy = -1961.93783445 Ry Harris-Foulkes estimate = -1963.33821690 Ry estimated scf accuracy < 16.54127089 Ry iteration # 59 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 7.1 negative rho (up, down): 1.146E-02 0.000E+00 total cpu time spent up to now is 5410.3 secs total energy = -1769.64683051 Ry Harris-Foulkes estimate = -2359.10963845 Ry estimated scf accuracy < 315307.94098104 Ry iteration # 60 ecut= 46.00 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: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 19.9 negative rho (up, down): 8.160E-03 0.000E+00 total cpu time spent up to now is 5560.2 secs total energy = -1842.74309351 Ry Harris-Foulkes estimate = -2070.23476991 Ry estimated scf accuracy < 198997.31650397 Ry iteration # 61 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 6.0 negative rho (up, down): 2.321E-03 0.000E+00 total cpu time spent up to now is 5693.1 secs total energy = -1866.82290889 Ry Harris-Foulkes estimate = -1997.42197210 Ry estimated scf accuracy < 157874.97587653 Ry iteration # 62 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 7.0 negative rho (up, down): 2.319E-01 0.000E+00 total cpu time spent up to now is 5822.8 secs total energy = -1782.82466512 Ry Harris-Foulkes estimate = -2147.13083193 Ry estimated scf accuracy < 291931.10904534 Ry iteration # 63 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 7.1 negative rho (up, down): 1.477E-01 0.000E+00 total cpu time spent up to now is 5938.0 secs total energy = -1752.05292576 Ry Harris-Foulkes estimate = -2466.16698191 Ry estimated scf accuracy < 317742.47276038 Ry iteration # 64 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 6.5 negative rho (up, down): 1.275E-02 0.000E+00 total cpu time spent up to now is 6053.7 secs total energy = -1734.81945602 Ry Harris-Foulkes estimate = -2640.00859234 Ry estimated scf accuracy < 348885.75644200 Ry iteration # 65 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 5.1 negative rho (up, down): 1.082E-01 0.000E+00 total cpu time spent up to now is 6179.3 secs total energy = -1742.90464593 Ry Harris-Foulkes estimate = -2415.96438326 Ry estimated scf accuracy < 341829.37155099 Ry iteration # 66 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 5.0 negative rho (up, down): 4.817E-01 0.000E+00 total cpu time spent up to now is 6303.2 secs total energy = -1728.01010732 Ry Harris-Foulkes estimate = -2652.60424321 Ry estimated scf accuracy < 350352.83632762 Ry iteration # 67 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 6.1 negative rho (up, down): 3.863E+02 0.000E+00 total cpu time spent up to now is 6419.4 secs total energy = 22194.26731186 Ry Harris-Foulkes estimate = -3024.15443353 Ry estimated scf accuracy < 357133.90729924 Ry iteration # 68 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 18.4 negative rho (up, down): 1.808E+02 0.000E+00 total cpu time spent up to now is 6774.7 secs total energy = -19717.64285468 Ry Harris-Foulkes estimate = -147515.02736005 Ry estimated scf accuracy < 531830.78048288 Ry iteration # 69 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 12.0 negative rho (up, down): 1.919E+02 0.000E+00 total cpu time spent up to now is 7053.0 secs total energy = -10525.04817064 Ry Harris-Foulkes estimate = -72087.04657840 Ry estimated scf accuracy < 449109.15898101 Ry iteration # 70 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 16.3 negative rho (up, down): 2.015E+02 0.000E+00 total cpu time spent up to now is 7373.9 secs total energy = -5799.58941641 Ry Harris-Foulkes estimate = -76397.62340977 Ry estimated scf accuracy < 453839.15212319 Ry iteration # 71 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 20.5 negative rho (up, down): 8.943E+01 0.000E+00 total cpu time spent up to now is 7702.0 secs total energy = -10568.91105314 Ry Harris-Foulkes estimate = -80218.22635083 Ry estimated scf accuracy < 456479.49800486 Ry iteration # 72 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 14.2 negative rho (up, down): 1.683E+02 0.000E+00 total cpu time spent up to now is 7993.9 secs total energy = -5372.12949283 Ry Harris-Foulkes estimate = -39276.58953823 Ry estimated scf accuracy < 409424.51705823 Ry iteration # 73 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 22.0 negative rho (up, down): 1.428E+02 0.000E+00 total cpu time spent up to now is 8348.6 secs total energy = -2658.67447329 Ry Harris-Foulkes estimate = -68343.30364822 Ry estimated scf accuracy < 444531.20653226 Ry iteration # 74 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 17.0 negative rho (up, down): 2.171E+02 0.000E+00 total cpu time spent up to now is 8650.4 secs total energy = 501.10227686 Ry Harris-Foulkes estimate = -58924.32258118 Ry estimated scf accuracy < 434177.64864624 Ry iteration # 75 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 13.1 negative rho (up, down): 2.408E+02 0.000E+00 total cpu time spent up to now is 8945.9 secs total energy = 6176.61569323 Ry Harris-Foulkes estimate = -86088.69740878 Ry estimated scf accuracy < 463834.64053041 Ry iteration # 76 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 21.7 negative rho (up, down): 2.546E+02 0.000E+00 total cpu time spent up to now is 9323.7 secs total energy = 10667.26404640 Ry Harris-Foulkes estimate = -95524.16493744 Ry estimated scf accuracy < 474595.04160489 Ry iteration # 77 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 19.9 negative rho (up, down): 8.774E-01 0.000E+00 total cpu time spent up to now is 9641.5 secs total energy = 1228.26239973 Ry Harris-Foulkes estimate = -101682.60132924 Ry estimated scf accuracy < 481138.59395980 Ry iteration # 78 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 14.8 negative rho (up, down): 2.573E+01 0.000E+00 total cpu time spent up to now is 9927.4 secs total energy = 2162.29250044 Ry Harris-Foulkes estimate = -4930.93751553 Ry estimated scf accuracy < 364555.55121365 Ry iteration # 79 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 15.0 negative rho (up, down): 6.416E+01 0.000E+00 total cpu time spent up to now is 10197.2 secs total energy = -958.26867900 Ry Harris-Foulkes estimate = -16843.55944312 Ry estimated scf accuracy < 382128.13409952 Ry iteration # 80 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 12.3 negative rho (up, down): 5.217E+00 0.000E+00 total cpu time spent up to now is 10415.9 secs total energy = -1219.26280937 Ry Harris-Foulkes estimate = -31147.87652420 Ry estimated scf accuracy < 400927.09009291 Ry iteration # 81 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap 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 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: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 19.7 negative rho (up, down): 2.080E+02 0.000E+00 total cpu time spent up to now is 10668.8 secs total energy = 6843.07778209 Ry Harris-Foulkes estimate = -7307.00148485 Ry estimated scf accuracy < 370283.66674401 Ry iteration # 82 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 16.0 negative rho (up, down): 1.484E+02 0.000E+00 total cpu time spent up to now is 10979.5 secs total energy = -4637.08726942 Ry Harris-Foulkes estimate = -81847.62092493 Ry estimated scf accuracy < 460196.48399253 Ry iteration # 83 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 14.1 negative rho (up, down): 1.217E+02 0.000E+00 total cpu time spent up to now is 11266.1 secs total energy = -140.76342483 Ry Harris-Foulkes estimate = -59950.15479364 Ry estimated scf accuracy < 436025.21694593 Ry iteration # 84 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 14.3 negative rho (up, down): 5.288E+01 0.000E+00 total cpu time spent up to now is 11577.8 secs total energy = -3562.36360263 Ry Harris-Foulkes estimate = -50791.69055340 Ry estimated scf accuracy < 425842.51544535 Ry iteration # 85 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 14.7 negative rho (up, down): 9.714E+00 0.000E+00 total cpu time spent up to now is 11840.1 secs total energy = -3707.14511266 Ry Harris-Foulkes estimate = -25290.43779521 Ry estimated scf accuracy < 394610.83259884 Ry iteration # 86 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 12.8 negative rho (up, down): 6.245E+00 0.000E+00 total cpu time spent up to now is 12066.6 secs total energy = -3883.33059753 Ry Harris-Foulkes estimate = -8153.54947091 Ry estimated scf accuracy < 371496.36858004 Ry iteration # 87 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 8.3 negative rho (up, down): 2.083E+02 0.000E+00 total cpu time spent up to now is 12216.0 secs total energy = -2303.61727519 Ry Harris-Foulkes estimate = -6004.91879661 Ry estimated scf accuracy < 368732.52454833 Ry iteration # 88 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 15.3 negative rho (up, down): 1.783E+02 0.000E+00 total cpu time spent up to now is 12528.9 secs total energy = -12137.64469122 Ry Harris-Foulkes estimate = -83045.74484228 Ry estimated scf accuracy < 458485.13580300 Ry iteration # 89 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 13.0 negative rho (up, down): 2.077E+02 0.000E+00 total cpu time spent up to now is 12810.4 secs total energy = -5554.63637447 Ry Harris-Foulkes estimate = -72211.21819078 Ry estimated scf accuracy < 447848.67822822 Ry iteration # 90 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 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: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 20.0 negative rho (up, down): 3.829E+02 0.000E+00 total cpu time spent up to now is 13121.4 secs total energy = 16466.87356618 Ry Harris-Foulkes estimate = -84339.65070513 Ry estimated scf accuracy < 459971.22490175 Ry iteration # 91 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 13.3 negative rho (up, down): 6.387E+01 0.000E+00 total cpu time spent up to now is 13417.8 secs total energy = -11825.89237066 Ry Harris-Foulkes estimate = -149365.98594433 Ry estimated scf accuracy < 532102.89894156 Ry iteration # 92 ecut= 46.00 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 = 3.34E-05, avg # of iterations = 14.9 negative rho (up, down): 1.186E+02 0.000E+00 total cpu time spent up to now is 13696.1 secs total energy = -3228.90108710 Ry Harris-Foulkes estimate = -32730.02981614 Ry estimated scf accuracy < 400686.08604316 Ry iteration # 93 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 15.7 negative rho (up, down): 2.737E+02 0.000E+00 total cpu time spent up to now is 13991.0 secs total energy = 10953.35393537 Ry Harris-Foulkes estimate = -51399.09062756 Ry estimated scf accuracy < 423747.00858478 Ry iteration # 94 ecut= 46.00 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: 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: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 19.8 negative rho (up, down): 1.694E+02 0.000E+00 total cpu time spent up to now is 14309.2 secs total energy = -6968.14590634 Ry Harris-Foulkes estimate = -105999.32599034 Ry estimated scf accuracy < 487514.42950126 Ry iteration # 95 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 21.7 negative rho (up, down): 6.766E+01 0.000E+00 total cpu time spent up to now is 14664.5 secs total energy = -2850.31865299 Ry Harris-Foulkes estimate = -69670.99736431 Ry estimated scf accuracy < 445598.92502259 Ry iteration # 96 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 14.1 negative rho (up, down): 1.884E+02 0.000E+00 total cpu time spent up to now is 14958.0 secs total energy = 2976.58055988 Ry Harris-Foulkes estimate = -32423.72180734 Ry estimated scf accuracy < 401193.85830021 Ry iteration # 97 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 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: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 19.8 negative rho (up, down): 1.198E+02 0.000E+00 total cpu time spent up to now is 15283.9 secs total energy = 3764.06034164 Ry Harris-Foulkes estimate = -76367.05866842 Ry estimated scf accuracy < 453640.07001779 Ry iteration # 98 ecut= 46.00 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 ethr = 3.34E-05, avg # of iterations = 17.5 negative rho (up, down): 1.665E+02 0.000E+00 total cpu time spent up to now is 15577.4 secs total energy = 4134.91519416 Ry Harris-Foulkes estimate = -51632.36712918 Ry estimated scf accuracy < 424811.84572830 Ry iteration # 99 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 14.5 negative rho (up, down): 1.354E+02 0.000E+00 total cpu time spent up to now is 15866.6 secs total energy = 3419.20664162 Ry Harris-Foulkes estimate = -68130.18702100 Ry estimated scf accuracy < 444102.05411999 Ry iteration #100 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 13.0 negative rho (up, down): 1.206E+01 0.000E+00 total cpu time spent up to now is 16157.8 secs total energy = -1701.22784982 Ry Harris-Foulkes estimate = -56972.09128886 Ry estimated scf accuracy < 431353.48334986 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl3AgTe2.save init_run : 26.99s CPU 21.45s WALL ( 1 calls) electrons : 18240.18s CPU 16132.97s WALL ( 1 calls) Called by init_run: wfcinit : 23.74s CPU 19.13s WALL ( 1 calls) potinit : 0.40s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 16451.64s CPU 15190.02s WALL ( 101 calls) sum_band : 1655.05s CPU 862.73s WALL ( 101 calls) v_of_rho : 4.74s CPU 2.46s WALL ( 101 calls) v_h : 0.26s CPU 0.15s WALL ( 101 calls) v_xc : 4.48s CPU 2.31s WALL ( 101 calls) newd : 115.52s CPU 68.18s WALL ( 101 calls) mix_rho : 6.97s CPU 3.66s WALL ( 101 calls) Called by c_bands: init_us_2 : 37.96s CPU 19.83s WALL ( 3045 calls) cegterg : 15912.03s CPU 14910.41s WALL ( 1569 calls) Called by sum_band: sum_band:bec : 171.11s CPU 86.81s WALL ( 1515 calls) addusdens : 69.96s CPU 44.35s WALL ( 101 calls) Called by *egterg: h_psi : 6449.78s CPU 5402.25s WALL ( 14594 calls) s_psi : 1358.72s CPU 1362.35s WALL ( 14594 calls) g_psi : 29.02s CPU 30.17s WALL ( 13010 calls) cdiaghg : 4445.75s CPU 4521.00s WALL ( 14564 calls) cegterg:over : 1374.75s CPU 1373.61s WALL ( 13010 calls) cegterg:upda : 1047.09s CPU 1074.76s WALL ( 13010 calls) cegterg:last : 849.21s CPU 850.20s WALL ( 3201 calls) cdiaghg:chol : 300.26s CPU 306.60s WALL ( 14564 calls) cdiaghg:inve : 241.79s CPU 246.22s WALL ( 14564 calls) cdiaghg:para : 572.84s CPU 575.82s WALL ( 29128 calls) Called by h_psi: h_psi:vloc : 4238.08s CPU 3179.96s WALL ( 14594 calls) h_psi:vnl : 2157.07s CPU 2171.35s WALL ( 14594 calls) add_vuspsi : 1112.29s CPU 1125.92s WALL ( 14594 calls) General routines calbec : 1595.18s CPU 1326.10s WALL ( 16109 calls) fft : 13.21s CPU 6.82s WALL ( 3133 calls) ffts : 1.69s CPU 0.90s WALL ( 808 calls) fftw : 4728.20s CPU 3323.36s WALL (10910216 calls) interpolate : 3.86s CPU 2.01s WALL ( 808 calls) davcio : 0.09s CPU 2.26s WALL ( 33 calls) Parallel routines fft_scatter : 1354.53s CPU 1227.37s WALL (10914157 calls) PWSCF : 5h 4m CPU 4h29m WALL This run was terminated on: 0:45:44 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=