Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:23 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 19 5 2482 1087 166 Max 34 20 6 2490 1111 178 Sum 2423 1407 403 178995 79121 12369 bravais-lattice index = 14 lattice parameter (alat) = 6.5196 a.u. unit-cell volume = 1816.1867 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 140.00 number of Kohn-Sham states= 168 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)= 6.519555 celldm(2)= 2.205797 celldm(3)= 3.153623 celldm(4)= 0.335123 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 2.205797 0.000000 ) a(3) = ( 0.000000 1.056851 2.971263 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.453351 -0.161253 ) b(3) = ( 0.000000 0.000000 0.336557 ) 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -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 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1121857), wk = 0.0370370 k( 3) = ( 0.0000000 0.1511170 -0.0537509), wk = 0.0370370 k( 4) = ( 0.0000000 0.1511170 0.0584348), wk = 0.0370370 k( 5) = ( 0.0000000 0.1511170 -0.1659366), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 -0.0000000 0.1121857), wk = 0.0740741 k( 8) = ( 0.1666667 0.1511170 -0.0537509), wk = 0.0740741 k( 9) = ( 0.1666667 0.1511170 0.0584348), wk = 0.0740741 k( 10) = ( 0.1666667 0.1511170 -0.1659366), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.1121857), wk = 0.0740741 k( 13) = ( 0.3333333 0.1511170 -0.0537509), wk = 0.0740741 k( 14) = ( 0.3333333 0.1511170 0.0584348), wk = 0.0740741 k( 15) = ( 0.3333333 0.1511170 -0.1659366), wk = 0.0740741 k( 16) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 0.0000000 0.1121857), wk = 0.0370370 k( 18) = ( -0.5000000 0.1511170 -0.0537509), wk = 0.0370370 k( 19) = ( -0.5000000 0.1511170 0.0584348), wk = 0.0370370 k( 20) = ( -0.5000000 0.1511170 -0.1659366), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 9) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 16) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 18) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 19) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 20) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 178995 G-vectors FFT dimensions: ( 40, 90, 120) Smooth grid: 79121 G-vectors FFT dimensions: ( 30, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 294, 168) NL pseudopotentials 0.80 Mb ( 147, 356) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2483) G-vector shells 0.02 Mb ( 2483) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.01 Mb ( 294, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.83 Mb ( 356, 2, 168) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 139.98413, renormalised to 140.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 31.6 secs total energy = -1123.39695937 Ry Harris-Foulkes estimate = -1126.76330767 Ry estimated scf accuracy < 4.17776258 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 4.8 negative rho (up, down): 8.628E-03 0.000E+00 total cpu time spent up to now is 67.5 secs total energy = -1118.23667063 Ry Harris-Foulkes estimate = -1130.72232839 Ry estimated scf accuracy < 77.58642117 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 5.0 negative rho (up, down): 8.636E-04 0.000E+00 total cpu time spent up to now is 106.9 secs total energy = -1017.44090509 Ry Harris-Foulkes estimate = -1334.13121178 Ry estimated scf accuracy < 166058.61817408 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 4.5 negative rho (up, down): 6.720E-04 0.000E+00 total cpu time spent up to now is 138.3 secs total energy = -1065.71567775 Ry Harris-Foulkes estimate = -1172.33469731 Ry estimated scf accuracy < 98707.55555325 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 7.5 total cpu time spent up to now is 167.4 secs total energy = -1125.10495173 Ry Harris-Foulkes estimate = -1126.21638366 Ry estimated scf accuracy < 9.77104227 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 5.0 total cpu time spent up to now is 202.5 secs total energy = -1092.98477337 Ry Harris-Foulkes estimate = -1135.75461104 Ry estimated scf accuracy < 45582.63892124 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 5.2 total cpu time spent up to now is 225.9 secs total energy = -1124.84059732 Ry Harris-Foulkes estimate = -1126.21280934 Ry estimated scf accuracy < 228.49786993 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 2.5 total cpu time spent up to now is 245.8 secs total energy = -1125.90438862 Ry Harris-Foulkes estimate = -1126.02538213 Ry estimated scf accuracy < 2.27035201 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 1.1 total cpu time spent up to now is 264.6 secs total energy = -1125.95069823 Ry Harris-Foulkes estimate = -1125.96866453 Ry estimated scf accuracy < 1.76275020 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 1.2 total cpu time spent up to now is 283.3 secs total energy = -1125.90833741 Ry Harris-Foulkes estimate = -1125.97070936 Ry estimated scf accuracy < 1.19887022 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 2.5 total cpu time spent up to now is 300.2 secs total energy = -1125.82250301 Ry Harris-Foulkes estimate = -1125.97609803 Ry estimated scf accuracy < 4.59793783 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 2.5 total cpu time spent up to now is 324.3 secs total energy = -1125.50742986 Ry Harris-Foulkes estimate = -1126.05246682 Ry estimated scf accuracy < 5.98670211 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 5.0 negative rho (up, down): 6.589E-04 0.000E+00 total cpu time spent up to now is 362.2 secs total energy = -1053.78520652 Ry Harris-Foulkes estimate = -1227.21682731 Ry estimated scf accuracy < 110689.20792530 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 5.0 total cpu time spent up to now is 403.0 secs total energy = -1107.47026413 Ry Harris-Foulkes estimate = -1129.09364110 Ry estimated scf accuracy < 17606.70875972 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 5.7 total cpu time spent up to now is 432.6 secs total energy = -1125.61853816 Ry Harris-Foulkes estimate = -1125.94768205 Ry estimated scf accuracy < 22.14128561 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 3.0 total cpu time spent up to now is 452.2 secs total energy = -1125.59286040 Ry Harris-Foulkes estimate = -1126.06003162 Ry estimated scf accuracy < 23.21163548 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 5.0 negative rho (up, down): 5.083E-06 0.000E+00 total cpu time spent up to now is 483.6 secs total energy = -1096.61792439 Ry Harris-Foulkes estimate = -1141.56117030 Ry estimated scf accuracy < 46546.28675840 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 6.7 total cpu time spent up to now is 508.2 secs total energy = -1125.84500920 Ry Harris-Foulkes estimate = -1125.72997005 Ry estimated scf accuracy < 1.16709338 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 3.0 total cpu time spent up to now is 530.2 secs total energy = -1125.69469134 Ry Harris-Foulkes estimate = -1126.01726075 Ry estimated scf accuracy < 26.88547332 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 2.9 total cpu time spent up to now is 553.3 secs total energy = -1125.68959701 Ry Harris-Foulkes estimate = -1126.06471653 Ry estimated scf accuracy < 16.97064080 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 3.6 total cpu time spent up to now is 578.6 secs total energy = -1125.54147468 Ry Harris-Foulkes estimate = -1126.24638457 Ry estimated scf accuracy < 22.87101452 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 4.8 negative rho (up, down): 4.109E-03 0.000E+00 total cpu time spent up to now is 607.6 secs total energy = -1120.56430870 Ry Harris-Foulkes estimate = -1127.15120024 Ry estimated scf accuracy < 2428.05131533 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.0 negative rho (up, down): 7.242E-04 0.000E+00 total cpu time spent up to now is 643.7 secs total energy = -1057.66568143 Ry Harris-Foulkes estimate = -1248.41033946 Ry estimated scf accuracy < 107695.94142095 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 7.5 total cpu time spent up to now is 677.1 secs total energy = -1123.17913465 Ry Harris-Foulkes estimate = -1126.35632700 Ry estimated scf accuracy < 769.91974273 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.0 total cpu time spent up to now is 709.6 secs total energy = -1092.69104997 Ry Harris-Foulkes estimate = -1159.83262546 Ry estimated scf accuracy < 52553.39302439 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 4.0 total cpu time spent up to now is 735.9 secs total energy = -1092.53459471 Ry Harris-Foulkes estimate = -1156.79977365 Ry estimated scf accuracy < 51957.68213663 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.0 negative rho (up, down): 2.364E-05 0.000E+00 total cpu time spent up to now is 766.4 secs total energy = -1093.49173165 Ry Harris-Foulkes estimate = -1159.19698725 Ry estimated scf accuracy < 52491.55396642 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.8 negative rho (up, down): 1.475E-01 0.000E+00 total cpu time spent up to now is 801.1 secs total energy = -1123.22187264 Ry Harris-Foulkes estimate = -1126.74136601 Ry estimated scf accuracy < 50.77931900 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.0 negative rho (up, down): 6.072E-01 0.000E+00 total cpu time spent up to now is 837.9 secs total energy = -1057.84249826 Ry Harris-Foulkes estimate = -1371.54984616 Ry estimated scf accuracy < 109578.02393611 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.5 negative rho (up, down): 5.640E-04 0.000E+00 total cpu time spent up to now is 881.7 secs total energy = -1018.99247515 Ry Harris-Foulkes estimate = -1733.35186126 Ry estimated scf accuracy < 120925.66980524 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 6.2 negative rho (up, down): 1.099E-01 0.000E+00 total cpu time spent up to now is 929.9 secs total energy = -1010.54929204 Ry Harris-Foulkes estimate = -1279.17820191 Ry estimated scf accuracy < 161980.30736356 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.1 negative rho (up, down): 3.204E-01 0.000E+00 total cpu time spent up to now is 962.7 secs total energy = -990.25418037 Ry Harris-Foulkes estimate = -1469.50874586 Ry estimated scf accuracy < 171149.74340329 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 7.8 negative rho (up, down): 1.753E-05 0.000E+00 total cpu time spent up to now is 1003.4 secs total energy = -1014.44664632 Ry Harris-Foulkes estimate = -1615.68370673 Ry estimated scf accuracy < 120496.97427468 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.0 negative rho (up, down): 2.346E-01 0.000E+00 total cpu time spent up to now is 1038.6 secs total energy = -1041.02288010 Ry Harris-Foulkes estimate = -1200.76146863 Ry estimated scf accuracy < 53692.84585855 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 7.0 negative rho (up, down): 2.716E-01 0.000E+00 total cpu time spent up to now is 1086.3 secs total energy = -1079.32677464 Ry Harris-Foulkes estimate = -1405.26139991 Ry estimated scf accuracy < 60340.88716390 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.0 negative rho (up, down): 1.234E-01 0.000E+00 total cpu time spent up to now is 1121.0 secs total energy = -1081.69092069 Ry Harris-Foulkes estimate = -1422.44864748 Ry estimated scf accuracy < 60427.60771697 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.0 negative rho (up, down): 1.033E+00 0.000E+00 total cpu time spent up to now is 1156.4 secs total energy = -937.06043927 Ry Harris-Foulkes estimate = -1336.90341296 Ry estimated scf accuracy < 59931.47549394 Ry iteration # 38 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: 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 ethr = 8.34E-04, avg # of iterations = 18.6 negative rho (up, down): 4.319E+00 0.000E+00 total cpu time spent up to now is 1255.9 secs total energy = -801.31769703 Ry Harris-Foulkes estimate = -2917.29527222 Ry estimated scf accuracy < 241080.82041193 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 9.9 negative rho (up, down): 9.088E+00 0.000E+00 total cpu time spent up to now is 1303.1 secs total energy = -117.30222660 Ry Harris-Foulkes estimate = -3749.94514547 Ry estimated scf accuracy < 242057.77608346 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 9.8 negative rho (up, down): 1.487E+01 0.000E+00 total cpu time spent up to now is 1352.3 secs total energy = -821.15948880 Ry Harris-Foulkes estimate = -6100.12693775 Ry estimated scf accuracy < 249153.30819099 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 15.1 negative rho (up, down): 8.827E+00 0.000E+00 total cpu time spent up to now is 1466.0 secs total energy = -303.11987061 Ry Harris-Foulkes estimate = -8457.24956534 Ry estimated scf accuracy < 252164.48313127 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 10.8 negative rho (up, down): 4.348E-01 0.000E+00 total cpu time spent up to now is 1504.9 secs total energy = -897.10493210 Ry Harris-Foulkes estimate = -5698.52116685 Ry estimated scf accuracy < 248070.85008011 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 11.0 negative rho (up, down): 2.885E+00 0.000E+00 total cpu time spent up to now is 1568.2 secs total energy = -928.88850582 Ry Harris-Foulkes estimate = -1757.15169779 Ry estimated scf accuracy < 222110.14932383 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 13.1 negative rho (up, down): 8.569E+01 0.000E+00 total cpu time spent up to now is 1641.4 secs total energy = 3137.60773069 Ry Harris-Foulkes estimate = -3170.37699629 Ry estimated scf accuracy < 242632.79579097 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 13.0 negative rho (up, down): 6.164E+01 0.000E+00 total cpu time spent up to now is 1727.9 secs total energy = -3301.30669357 Ry Harris-Foulkes estimate = -33914.98281786 Ry estimated scf accuracy < 282120.66894243 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 15.3 negative rho (up, down): 3.647E+02 0.000E+00 total cpu time spent up to now is 1820.3 secs total energy = 35621.39776193 Ry Harris-Foulkes estimate = -25832.14142527 Ry estimated scf accuracy < 272580.73490070 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 42.0 negative rho (up, down): 8.751E+01 0.000E+00 total cpu time spent up to now is 2058.2 secs total energy = -32831.00708072 Ry Harris-Foulkes estimate = -129519.12299354 Ry estimated scf accuracy < 380679.59305669 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 17.6 negative rho (up, down): 5.070E+01 0.000E+00 total cpu time spent up to now is 2166.2 secs total energy = -21072.70618508 Ry Harris-Foulkes estimate = -34698.83841280 Ry estimated scf accuracy < 281993.22761067 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 12.7 negative rho (up, down): 3.053E+01 0.000E+00 total cpu time spent up to now is 2238.0 secs total energy = -13890.15087620 Ry Harris-Foulkes estimate = -21381.56695790 Ry estimated scf accuracy < 267941.84053711 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 11.0 negative rho (up, down): 6.234E+01 0.000E+00 total cpu time spent up to now is 2295.8 secs total energy = -21780.68767049 Ry Harris-Foulkes estimate = -14087.97292270 Ry estimated scf accuracy < 259588.17131054 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 15.8 negative rho (up, down): 9.705E+01 0.000E+00 total cpu time spent up to now is 2365.6 secs total energy = -847.64202731 Ry Harris-Foulkes estimate = -25652.89364488 Ry estimated scf accuracy < 273692.37345915 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 17.4 negative rho (up, down): 8.727E+01 0.000E+00 total cpu time spent up to now is 2450.0 secs total energy = 2929.50946065 Ry Harris-Foulkes estimate = -38576.30766644 Ry estimated scf accuracy < 288336.56036655 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 13.6 negative rho (up, down): 2.622E+02 0.000E+00 total cpu time spent up to now is 2540.0 secs total energy = 7513.66156520 Ry Harris-Foulkes estimate = -35235.95032618 Ry estimated scf accuracy < 284207.15958511 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 20.1 negative rho (up, down): 1.286E+02 0.000E+00 total cpu time spent up to now is 2657.4 secs total energy = -19506.13287606 Ry Harris-Foulkes estimate = -92642.42243809 Ry estimated scf accuracy < 346048.98268938 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 18.1 negative rho (up, down): 1.231E+02 0.000E+00 total cpu time spent up to now is 2739.3 secs total energy = -20739.23429954 Ry Harris-Foulkes estimate = -47058.63838459 Ry estimated scf accuracy < 297645.59606123 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 9.8 negative rho (up, down): 1.745E+01 0.000E+00 total cpu time spent up to now is 2802.9 secs total energy = -6169.83289890 Ry Harris-Foulkes estimate = -46649.35913553 Ry estimated scf accuracy < 296527.65678738 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 12.2 negative rho (up, down): 1.796E+01 0.000E+00 total cpu time spent up to now is 2870.2 secs total energy = -818.79998749 Ry Harris-Foulkes estimate = -10274.24909098 Ry estimated scf accuracy < 253941.75370504 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 8.7 negative rho (up, down): 9.576E+01 0.000E+00 total cpu time spent up to now is 2929.6 secs total energy = -2148.50510042 Ry Harris-Foulkes estimate = -9895.58903718 Ry estimated scf accuracy < 254263.84295490 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 19.8 negative rho (up, down): 2.067E+01 0.000E+00 total cpu time spent up to now is 3050.7 secs total energy = 8647.46045504 Ry Harris-Foulkes estimate = -33758.63633455 Ry estimated scf accuracy < 285231.42303224 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 15.1 negative rho (up, down): 1.963E+01 0.000E+00 total cpu time spent up to now is 3148.4 secs total energy = -11219.89322715 Ry Harris-Foulkes estimate = -12250.73624687 Ry estimated scf accuracy < 255757.90938676 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 11.2 negative rho (up, down): 5.281E+01 0.000E+00 total cpu time spent up to now is 3219.3 secs total energy = -17432.92990594 Ry Harris-Foulkes estimate = -12371.94560318 Ry estimated scf accuracy < 256837.55803473 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 18.5 negative rho (up, down): 2.221E+01 0.000E+00 total cpu time spent up to now is 3310.0 secs total energy = 7711.35877176 Ry Harris-Foulkes estimate = -21736.40987181 Ry estimated scf accuracy < 270294.49633806 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 15.4 negative rho (up, down): 1.217E+01 0.000E+00 total cpu time spent up to now is 3404.7 secs total energy = -1718.30350456 Ry Harris-Foulkes estimate = -10889.19334072 Ry estimated scf accuracy < 255391.80615865 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 14.2 negative rho (up, down): 3.422E+01 0.000E+00 total cpu time spent up to now is 3492.2 secs total energy = -6167.42102299 Ry Harris-Foulkes estimate = -7952.97092106 Ry estimated scf accuracy < 251921.10787086 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 18.6 negative rho (up, down): 3.476E+01 0.000E+00 total cpu time spent up to now is 3601.9 secs total energy = -3643.52561002 Ry Harris-Foulkes estimate = -14913.58698303 Ry estimated scf accuracy < 261198.67055481 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 15.1 negative rho (up, down): 1.168E+02 0.000E+00 total cpu time spent up to now is 3711.2 secs total energy = 1368.25196750 Ry Harris-Foulkes estimate = -16072.71037102 Ry estimated scf accuracy < 262699.30104394 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 15.1 negative rho (up, down): 1.197E+02 0.000E+00 total cpu time spent up to now is 3806.9 secs total energy = -1776.71186606 Ry Harris-Foulkes estimate = -45866.23886940 Ry estimated scf accuracy < 295823.63538348 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 26.3 negative rho (up, down): 9.303E+00 0.000E+00 total cpu time spent up to now is 3942.9 secs total energy = -4545.93858589 Ry Harris-Foulkes estimate = -45647.82795236 Ry estimated scf accuracy < 295028.26261483 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 18.8 negative rho (up, down): 2.039E+02 0.000E+00 total cpu time spent up to now is 4062.4 secs total energy = 144.86536227 Ry Harris-Foulkes estimate = -6536.35851690 Ry estimated scf accuracy < 250600.41880188 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 30.5 negative rho (up, down): 6.814E+01 0.000E+00 total cpu time spent up to now is 4219.7 secs total energy = -9152.03131869 Ry Harris-Foulkes estimate = -73882.57333224 Ry estimated scf accuracy < 322870.37167073 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 22.0 negative rho (up, down): 1.741E+02 0.000E+00 total cpu time spent up to now is 4363.7 secs total energy = 4534.82319559 Ry Harris-Foulkes estimate = -29072.36364136 Ry estimated scf accuracy < 277310.20680202 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 21.4 negative rho (up, down): 2.191E+01 0.000E+00 total cpu time spent up to now is 4501.8 secs total energy = -7140.56718168 Ry Harris-Foulkes estimate = -67574.28674042 Ry estimated scf accuracy < 318421.57103346 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 13.2 negative rho (up, down): 5.951E+01 0.000E+00 total cpu time spent up to now is 4596.2 secs total energy = -9377.31098753 Ry Harris-Foulkes estimate = -11639.95055054 Ry estimated scf accuracy < 256363.82377948 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 16.2 negative rho (up, down): 7.095E+01 0.000E+00 total cpu time spent up to now is 4671.4 secs total energy = -2996.77926052 Ry Harris-Foulkes estimate = -25582.58486729 Ry estimated scf accuracy < 273577.52329664 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 22.0 negative rho (up, down): 8.824E+01 0.000E+00 total cpu time spent up to now is 4810.4 secs total energy = 7495.80500597 Ry Harris-Foulkes estimate = -30399.93341934 Ry estimated scf accuracy < 278079.91478974 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 20.0 negative rho (up, down): 1.114E+02 0.000E+00 total cpu time spent up to now is 4939.1 secs total energy = -3735.26120401 Ry Harris-Foulkes estimate = -34349.38760022 Ry estimated scf accuracy < 282880.44487956 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 14.7 negative rho (up, down): 1.161E+01 0.000E+00 total cpu time spent up to now is 5036.2 secs total energy = -2552.29208143 Ry Harris-Foulkes estimate = -44386.85835295 Ry estimated scf accuracy < 294152.05894206 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 17.9 negative rho (up, down): 2.891E+01 0.000E+00 total cpu time spent up to now is 5135.9 secs total energy = -10048.82938277 Ry Harris-Foulkes estimate = -7757.31080917 Ry estimated scf accuracy < 250710.18595368 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 20.6 negative rho (up, down): 3.268E+01 0.000E+00 total cpu time spent up to now is 5256.7 secs total energy = -4943.51225208 Ry Harris-Foulkes estimate = -13402.04449444 Ry estimated scf accuracy < 259201.16386356 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 16.9 negative rho (up, down): 2.917E+01 0.000E+00 total cpu time spent up to now is 5342.1 secs total energy = -8287.65504116 Ry Harris-Foulkes estimate = -15104.17286886 Ry estimated scf accuracy < 259829.24144130 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 16.1 negative rho (up, down): 5.829E+01 0.000E+00 total cpu time spent up to now is 5428.7 secs total energy = 3462.94883556 Ry Harris-Foulkes estimate = -10443.94479407 Ry estimated scf accuracy < 255650.15445366 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 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 c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 19.1 negative rho (up, down): 1.984E+01 0.000E+00 total cpu time spent up to now is 5532.4 secs total energy = -2869.73236379 Ry Harris-Foulkes estimate = -18898.51501561 Ry estimated scf accuracy < 264926.30942186 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 13.6 negative rho (up, down): 8.026E+01 0.000E+00 total cpu time spent up to now is 5609.9 secs total energy = -15830.62693632 Ry Harris-Foulkes estimate = -7084.75913128 Ry estimated scf accuracy < 250100.69190716 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 26.1 negative rho (up, down): 4.930E+01 0.000E+00 total cpu time spent up to now is 5772.5 secs total energy = -15232.71620766 Ry Harris-Foulkes estimate = -28034.82105704 Ry estimated scf accuracy < 276993.01862358 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 18.1 negative rho (up, down): 3.312E+01 0.000E+00 total cpu time spent up to now is 5847.2 secs total energy = -10342.95690973 Ry Harris-Foulkes estimate = -17412.95783926 Ry estimated scf accuracy < 261266.54466217 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 11.0 negative rho (up, down): 1.727E+01 0.000E+00 total cpu time spent up to now is 5926.3 secs total energy = -5132.10490669 Ry Harris-Foulkes estimate = -12107.80499364 Ry estimated scf accuracy < 257514.23209956 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 15.6 negative rho (up, down): 7.513E+00 0.000E+00 total cpu time spent up to now is 6025.9 secs total energy = -3252.12150867 Ry Harris-Foulkes estimate = -8697.24253551 Ry estimated scf accuracy < 253328.87045232 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 15.5 negative rho (up, down): 1.896E+01 0.000E+00 total cpu time spent up to now is 6131.4 secs total energy = 91.22473820 Ry Harris-Foulkes estimate = -5262.82292122 Ry estimated scf accuracy < 238460.78172401 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 11.1 negative rho (up, down): 1.032E+02 0.000E+00 total cpu time spent up to now is 6219.9 secs total energy = 3524.16782986 Ry Harris-Foulkes estimate = -10296.25522890 Ry estimated scf accuracy < 255087.24576188 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 19.1 negative rho (up, down): 3.556E+02 0.000E+00 total cpu time spent up to now is 6329.1 secs total energy = 21649.13084526 Ry Harris-Foulkes estimate = -40365.34858126 Ry estimated scf accuracy < 291326.85665123 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 15.0 negative rho (up, down): 5.505E+01 0.000E+00 total cpu time spent up to now is 6433.8 secs total energy = -20802.35517124 Ry Harris-Foulkes estimate = -135813.19532133 Ry estimated scf accuracy < 393112.26840160 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.34E-04, avg # of iterations = 19.7 negative rho (up, down): 3.060E+01 0.000E+00 total cpu time spent up to now is 6552.0 secs total energy = -11836.39735381 Ry Harris-Foulkes estimate = -25071.68734736 Ry estimated scf accuracy < 272197.30306154 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 8.0 negative rho (up, down): 1.278E+01 0.000E+00 total cpu time spent up to now is 6606.7 secs total energy = -440.23089551 Ry Harris-Foulkes estimate = -15442.32737028 Ry estimated scf accuracy < 261567.35890433 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 11.0 negative rho (up, down): 8.454E+00 0.000E+00 total cpu time spent up to now is 6697.3 secs total energy = -1794.43672051 Ry Harris-Foulkes estimate = -7316.08617488 Ry estimated scf accuracy < 251853.09398143 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 10.1 negative rho (up, down): 2.087E+01 0.000E+00 total cpu time spent up to now is 6772.8 secs total energy = -965.98717166 Ry Harris-Foulkes estimate = -5730.02526430 Ry estimated scf accuracy < 248579.77210325 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 14.9 negative rho (up, down): 7.189E+01 0.000E+00 total cpu time spent up to now is 6882.1 secs total energy = 2858.39315124 Ry Harris-Foulkes estimate = -10873.19252076 Ry estimated scf accuracy < 256196.55279741 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 19.8 negative rho (up, down): 1.940E+02 0.000E+00 total cpu time spent up to now is 7018.7 secs total energy = 3986.61911965 Ry Harris-Foulkes estimate = -28664.54793745 Ry estimated scf accuracy < 276679.45599049 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 34.4 negative rho (up, down): 1.099E+02 0.000E+00 total cpu time spent up to now is 7226.8 secs total energy = 9610.84591504 Ry Harris-Foulkes estimate = -72069.73076806 Ry estimated scf accuracy < 320538.99422211 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 21.9 negative rho (up, down): 3.942E+01 0.000E+00 total cpu time spent up to now is 7380.4 secs total energy = 2085.05099696 Ry Harris-Foulkes estimate = -40641.53201677 Ry estimated scf accuracy < 291106.42004423 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 14.6 negative rho (up, down): 2.577E+01 0.000E+00 total cpu time spent up to now is 7483.0 secs total energy = -7733.55258490 Ry Harris-Foulkes estimate = -17661.92397273 Ry estimated scf accuracy < 263830.27055594 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl4O3.save init_run : 14.61s CPU 8.59s WALL ( 1 calls) electrons : 8507.76s CPU 7471.52s WALL ( 1 calls) Called by init_run: wfcinit : 13.24s CPU 7.78s WALL ( 1 calls) potinit : 0.32s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 7867.08s CPU 7136.57s WALL ( 100 calls) sum_band : 590.64s CPU 307.94s WALL ( 100 calls) v_of_rho : 2.48s CPU 1.30s WALL ( 101 calls) v_h : 0.40s CPU 0.20s WALL ( 101 calls) v_xc : 2.08s CPU 1.09s WALL ( 101 calls) newd : 43.34s CPU 23.46s WALL ( 101 calls) mix_rho : 2.08s CPU 1.05s WALL ( 100 calls) Called by c_bands: init_us_2 : 3.63s CPU 1.94s WALL ( 4020 calls) cegterg : 7811.26s CPU 7107.48s WALL ( 2209 calls) Called by sum_band: sum_band:bec : 71.92s CPU 36.51s WALL ( 2000 calls) addusdens : 9.14s CPU 6.00s WALL ( 100 calls) Called by *egterg: h_psi : 4000.38s CPU 3366.06s WALL ( 26764 calls) s_psi : 295.97s CPU 269.48s WALL ( 26764 calls) g_psi : 4.16s CPU 4.18s WALL ( 24535 calls) cdiaghg : 2645.08s CPU 2629.65s WALL ( 26744 calls) cegterg:over : 377.55s CPU 377.52s WALL ( 24535 calls) cegterg:upda : 228.82s CPU 220.39s WALL ( 24535 calls) cegterg:last : 154.22s CPU 154.38s WALL ( 5765 calls) cdiaghg:chol : 101.79s CPU 102.24s WALL ( 26744 calls) cdiaghg:inve : 89.66s CPU 89.55s WALL ( 26744 calls) cdiaghg:para : 193.82s CPU 195.39s WALL ( 53488 calls) Called by h_psi: h_psi:vloc : 3460.56s CPU 2886.15s WALL ( 26764 calls) h_psi:vnl : 534.15s CPU 475.05s WALL ( 26764 calls) add_vuspsi : 270.00s CPU 238.10s WALL ( 26764 calls) General routines calbec : 335.02s CPU 273.15s WALL ( 28764 calls) fft : 7.40s CPU 4.02s WALL ( 3123 calls) ffts : 1.28s CPU 0.63s WALL ( 804 calls) fftw : 3776.82s CPU 3017.93s WALL (11492528 calls) interpolate : 2.92s CPU 1.55s WALL ( 804 calls) davcio : 0.03s CPU 0.17s WALL ( 38 calls) Parallel routines fft_scatter : 2939.42s CPU 2527.50s WALL (11496455 calls) PWSCF : 2h22m CPU 2h 4m WALL This run was terminated on: 19:18: 7 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=