Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 5 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 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 46 24 6 1908 724 108 Max 47 25 7 1913 741 114 Sum 3313 1749 497 137591 52613 8073 bravais-lattice index = 14 lattice parameter (alat) = 8.9849 a.u. unit-cell volume = 859.4776 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 8.984910 celldm(2)= 1.153140 celldm(3)= 1.160869 celldm(4)= 0.465262 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 1.153140 0.000000 ) a(3) = ( 0.000000 0.540108 1.027570 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.867197 -0.455814 ) b(3) = ( 0.000000 0.000000 0.973170 ) 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 Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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) Tc 15.00 98.00000 Tc( 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.2700542 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5137850 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2700542 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5137850 ) 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= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1946340), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3892679), wk = 0.0160000 k( 4) = ( 0.0000000 0.1734395 -0.0911628), wk = 0.0160000 k( 5) = ( 0.0000000 0.1734395 0.1034712), wk = 0.0160000 k( 6) = ( 0.0000000 0.1734395 0.2981051), wk = 0.0160000 k( 7) = ( 0.0000000 0.1734395 -0.4804307), wk = 0.0160000 k( 8) = ( 0.0000000 0.1734395 -0.2857967), wk = 0.0160000 k( 9) = ( 0.0000000 0.3468790 -0.1823256), wk = 0.0160000 k( 10) = ( 0.0000000 0.3468790 0.0123084), wk = 0.0160000 k( 11) = ( 0.0000000 0.3468790 0.2069423), wk = 0.0160000 k( 12) = ( 0.0000000 0.3468790 -0.5715935), wk = 0.0160000 k( 13) = ( 0.0000000 0.3468790 -0.3769595), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.1946340), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.3892679), wk = 0.0320000 k( 17) = ( 0.2000000 0.1734395 -0.0911628), wk = 0.0320000 k( 18) = ( 0.2000000 0.1734395 0.1034712), wk = 0.0320000 k( 19) = ( 0.2000000 0.1734395 0.2981051), wk = 0.0320000 k( 20) = ( 0.2000000 0.1734395 -0.4804307), wk = 0.0320000 k( 21) = ( 0.2000000 0.1734395 -0.2857967), wk = 0.0320000 k( 22) = ( 0.2000000 0.3468790 -0.1823256), wk = 0.0320000 k( 23) = ( 0.2000000 0.3468790 0.0123084), wk = 0.0320000 k( 24) = ( 0.2000000 0.3468790 0.2069423), wk = 0.0320000 k( 25) = ( 0.2000000 0.3468790 -0.5715935), wk = 0.0320000 k( 26) = ( 0.2000000 0.3468790 -0.3769595), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.1946340), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.3892679), wk = 0.0320000 k( 30) = ( 0.4000000 0.1734395 -0.0911628), wk = 0.0320000 k( 31) = ( 0.4000000 0.1734395 0.1034712), wk = 0.0320000 k( 32) = ( 0.4000000 0.1734395 0.2981051), wk = 0.0320000 k( 33) = ( 0.4000000 0.1734395 -0.4804307), wk = 0.0320000 k( 34) = ( 0.4000000 0.1734395 -0.2857967), wk = 0.0320000 k( 35) = ( 0.4000000 0.3468790 -0.1823256), wk = 0.0320000 k( 36) = ( 0.4000000 0.3468790 0.0123084), wk = 0.0320000 k( 37) = ( 0.4000000 0.3468790 0.2069423), wk = 0.0320000 k( 38) = ( 0.4000000 0.3468790 -0.5715935), wk = 0.0320000 k( 39) = ( 0.4000000 0.3468790 -0.3769595), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 19) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0320000 k( 22) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 23) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 26) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0320000 k( 35) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 36) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 37) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 38) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0320000 k( 39) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0320000 Dense grid: 137591 G-vectors FFT dimensions: ( 64, 72, 72) Smooth grid: 52613 G-vectors FFT dimensions: ( 45, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 188, 130) NL pseudopotentials 0.36 Mb ( 94, 248) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1911) G-vector shells 0.01 Mb ( 1786) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 188, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.98 Mb ( 248, 2, 130) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 107.99743, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 12.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 3.334E-01 0.000E+00 total cpu time spent up to now is 30.5 secs total energy = -914.07956628 Ry Harris-Foulkes estimate = -915.61683155 Ry estimated scf accuracy < 3.55795130 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 6.0 negative rho (up, down): 1.006E+02 0.000E+00 total cpu time spent up to now is 66.4 secs total energy = -1061.97298206 Ry Harris-Foulkes estimate = -1812.24801384 Ry estimated scf accuracy < 2481604.30079269 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.2 negative rho (up, down): 1.226E+02 0.000E+00 total cpu time spent up to now is 101.2 secs total energy = -1226.57643386 Ry Harris-Foulkes estimate = -1202.26071735 Ry estimated scf accuracy < 2200424.41641627 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 3.0 negative rho (up, down): 1.378E+02 0.000E+00 total cpu time spent up to now is 127.5 secs total energy = -1237.04153490 Ry Harris-Foulkes estimate = -1236.94057449 Ry estimated scf accuracy < 2228262.65490741 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.409E+02 0.000E+00 total cpu time spent up to now is 152.1 secs total energy = -1356.59849407 Ry Harris-Foulkes estimate = -1276.55982168 Ry estimated scf accuracy < 2258087.00410041 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.456E+02 0.000E+00 total cpu time spent up to now is 176.6 secs total energy = -1364.97721771 Ry Harris-Foulkes estimate = -1373.50381535 Ry estimated scf accuracy < 2319999.25737068 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.452E+02 0.000E+00 total cpu time spent up to now is 201.4 secs total energy = -1374.50449511 Ry Harris-Foulkes estimate = -1395.63900628 Ry estimated scf accuracy < 2330160.98518397 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.438E+02 0.000E+00 total cpu time spent up to now is 229.2 secs total energy = -2069.76779198 Ry Harris-Foulkes estimate = -1487.62606389 Ry estimated scf accuracy < 2373787.34513146 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.2 negative rho (up, down): 1.516E+02 0.000E+00 total cpu time spent up to now is 262.7 secs total energy = -2845.84970846 Ry Harris-Foulkes estimate = -2146.58091589 Ry estimated scf accuracy < 2574714.70397130 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.4 negative rho (up, down): 2.137E+02 0.000E+00 total cpu time spent up to now is 296.8 secs total energy = 42565.70404662 Ry Harris-Foulkes estimate = -2895.41279277 Ry estimated scf accuracy < 2736965.01899218 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 11.7 negative rho (up, down): 8.299E+01 0.000E+00 total cpu time spent up to now is 361.5 secs total energy = -11258.76345950 Ry Harris-Foulkes estimate = -47973.28491383 Ry estimated scf accuracy < 2924621.99163082 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 8.3 negative rho (up, down): 1.386E+02 0.000E+00 total cpu time spent up to now is 418.3 secs total energy = -1902.95364764 Ry Harris-Foulkes estimate = -11716.73819145 Ry estimated scf accuracy < 2875322.61710274 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.497E+02 0.000E+00 total cpu time spent up to now is 459.2 secs total energy = -1574.61192620 Ry Harris-Foulkes estimate = -2329.70310339 Ry estimated scf accuracy < 2565182.68484720 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.4 negative rho (up, down): 1.455E+02 0.000E+00 total cpu time spent up to now is 495.3 secs total energy = -3473.01007050 Ry Harris-Foulkes estimate = -1731.41526157 Ry estimated scf accuracy < 2397412.86373977 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.526E+02 0.000E+00 total cpu time spent up to now is 534.2 secs total energy = -1647.72903605 Ry Harris-Foulkes estimate = -4967.23496841 Ry estimated scf accuracy < 2828053.12561998 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.2 negative rho (up, down): 1.441E+02 0.000E+00 total cpu time spent up to now is 570.2 secs total energy = -1174.53203649 Ry Harris-Foulkes estimate = -2411.94860703 Ry estimated scf accuracy < 2614166.78652541 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.255E+02 0.000E+00 total cpu time spent up to now is 604.7 secs total energy = -3255.63810553 Ry Harris-Foulkes estimate = -1519.42667139 Ry estimated scf accuracy < 2363202.99515327 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.337E+02 0.000E+00 total cpu time spent up to now is 641.7 secs total energy = -2470.94542949 Ry Harris-Foulkes estimate = -4391.44365160 Ry estimated scf accuracy < 2807709.37062538 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.6 negative rho (up, down): 1.503E+02 0.000E+00 total cpu time spent up to now is 676.6 secs total energy = 1207.89623490 Ry Harris-Foulkes estimate = -2507.34862426 Ry estimated scf accuracy < 2623323.06156826 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.2 negative rho (up, down): 7.047E+01 0.000E+00 total cpu time spent up to now is 715.0 secs total energy = -2789.46579720 Ry Harris-Foulkes estimate = -2815.08453798 Ry estimated scf accuracy < 2685472.10856082 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.6 negative rho (up, down): 1.357E+02 0.000E+00 total cpu time spent up to now is 749.4 secs total energy = -2598.00213131 Ry Harris-Foulkes estimate = -2878.24522964 Ry estimated scf accuracy < 2704443.35749789 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.542E+02 0.000E+00 total cpu time spent up to now is 782.0 secs total energy = -2096.43351137 Ry Harris-Foulkes estimate = -2617.48788272 Ry estimated scf accuracy < 2649597.93754409 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.542E+02 0.000E+00 total cpu time spent up to now is 816.4 secs total energy = -2328.50752637 Ry Harris-Foulkes estimate = -2240.74172536 Ry estimated scf accuracy < 2537084.70448113 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.581E+02 0.000E+00 total cpu time spent up to now is 847.2 secs total energy = -2143.34061291 Ry Harris-Foulkes estimate = -2381.53340612 Ry estimated scf accuracy < 2577795.75712339 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.577E+02 0.000E+00 total cpu time spent up to now is 881.0 secs total energy = -2330.47755399 Ry Harris-Foulkes estimate = -2158.96097164 Ry estimated scf accuracy < 2530104.00543241 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.1 negative rho (up, down): 1.604E+02 0.000E+00 total cpu time spent up to now is 914.9 secs total energy = -2171.25930038 Ry Harris-Foulkes estimate = -2368.53314055 Ry estimated scf accuracy < 2604035.08577737 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.565E+02 0.000E+00 total cpu time spent up to now is 947.5 secs total energy = -2087.15315285 Ry Harris-Foulkes estimate = -2390.42513125 Ry estimated scf accuracy < 2599552.22927349 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.914E+02 0.000E+00 total cpu time spent up to now is 979.8 secs total energy = 15008.79122713 Ry Harris-Foulkes estimate = -2112.63130583 Ry estimated scf accuracy < 2546321.55881009 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 8.0 negative rho (up, down): 6.869E+01 0.000E+00 total cpu time spent up to now is 1037.4 secs total energy = -8193.04497427 Ry Harris-Foulkes estimate = -18847.18441806 Ry estimated scf accuracy < 2884339.55527826 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.6 negative rho (up, down): 1.351E+02 0.000E+00 total cpu time spent up to now is 1077.8 secs total energy = -5213.05929247 Ry Harris-Foulkes estimate = -8308.01300231 Ry estimated scf accuracy < 2867129.28243779 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.574E+02 0.000E+00 total cpu time spent up to now is 1116.3 secs total energy = -3823.49555795 Ry Harris-Foulkes estimate = -5257.10390819 Ry estimated scf accuracy < 2838128.15367137 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.2 negative rho (up, down): 1.639E+02 0.000E+00 total cpu time spent up to now is 1147.4 secs total energy = 2341.22632764 Ry Harris-Foulkes estimate = -3832.66111452 Ry estimated scf accuracy < 2794996.30601728 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 5.538E+01 0.000E+00 total cpu time spent up to now is 1185.7 secs total energy = -3227.99214508 Ry Harris-Foulkes estimate = -3628.78581454 Ry estimated scf accuracy < 2782489.98292804 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.8 negative rho (up, down): 1.306E+02 0.000E+00 total cpu time spent up to now is 1221.9 secs total energy = -3267.00028918 Ry Harris-Foulkes estimate = -3255.76364266 Ry estimated scf accuracy < 2748139.31653108 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.1 negative rho (up, down): 1.535E+02 0.000E+00 total cpu time spent up to now is 1256.1 secs total energy = 3722.24413207 Ry Harris-Foulkes estimate = -3276.18965339 Ry estimated scf accuracy < 2750598.72931462 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.9 negative rho (up, down): 6.079E+01 0.000E+00 total cpu time spent up to now is 1296.2 secs total energy = -10424.31516937 Ry Harris-Foulkes estimate = -5116.50096633 Ry estimated scf accuracy < 2837013.01535613 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.335E+02 0.000E+00 total cpu time spent up to now is 1333.3 secs total energy = -10071.96930608 Ry Harris-Foulkes estimate = -10587.50221686 Ry estimated scf accuracy < 2875264.21662148 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.576E+02 0.000E+00 total cpu time spent up to now is 1369.6 secs total energy = -8882.69802533 Ry Harris-Foulkes estimate = -10092.53875637 Ry estimated scf accuracy < 2873945.86006418 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 3.0 negative rho (up, down): 1.647E+02 0.000E+00 total cpu time spent up to now is 1389.7 secs total energy = -6454.11023163 Ry Harris-Foulkes estimate = -8884.20188412 Ry estimated scf accuracy < 2869845.15458537 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.4 negative rho (up, down): 1.665E+02 0.000E+00 total cpu time spent up to now is 1419.6 secs total energy = -3216.39400695 Ry Harris-Foulkes estimate = -6479.63790999 Ry estimated scf accuracy < 2854717.23224084 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.1 negative rho (up, down): 1.645E+02 0.000E+00 total cpu time spent up to now is 1453.3 secs total energy = -893.36447931 Ry Harris-Foulkes estimate = -3262.13562853 Ry estimated scf accuracy < 2754612.94264353 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.159E+02 0.000E+00 total cpu time spent up to now is 1487.6 secs total energy = -1320.76145504 Ry Harris-Foulkes estimate = -1029.25034408 Ry estimated scf accuracy < 1226604.67606883 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.393E+02 0.000E+00 total cpu time spent up to now is 1522.4 secs total energy = -2103.00975968 Ry Harris-Foulkes estimate = -1417.59833845 Ry estimated scf accuracy < 2358136.94556526 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.675E+02 0.000E+00 total cpu time spent up to now is 1553.2 secs total energy = 18746.46521176 Ry Harris-Foulkes estimate = -2188.51085924 Ry estimated scf accuracy < 2581126.35886581 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 8.0 negative rho (up, down): 5.918E+01 0.000E+00 total cpu time spent up to now is 1605.1 secs total energy = -8325.66213442 Ry Harris-Foulkes estimate = -21600.50368973 Ry estimated scf accuracy < 2892990.07808965 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.332E+02 0.000E+00 total cpu time spent up to now is 1643.0 secs total energy = -6410.96223114 Ry Harris-Foulkes estimate = -8402.92684472 Ry estimated scf accuracy < 2867493.03472570 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.5 negative rho (up, down): 1.566E+02 0.000E+00 total cpu time spent up to now is 1677.6 secs total energy = -3803.24802753 Ry Harris-Foulkes estimate = -6430.20053484 Ry estimated scf accuracy < 2854574.72351241 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.616E+02 0.000E+00 total cpu time spent up to now is 1706.8 secs total energy = -3617.77225014 Ry Harris-Foulkes estimate = -3862.43067786 Ry estimated scf accuracy < 2798716.59380281 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.633E+02 0.000E+00 total cpu time spent up to now is 1736.2 secs total energy = -3356.48820047 Ry Harris-Foulkes estimate = -3675.74374342 Ry estimated scf accuracy < 2787230.82847841 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.8 negative rho (up, down): 1.631E+02 0.000E+00 total cpu time spent up to now is 1763.8 secs total energy = -3925.96251946 Ry Harris-Foulkes estimate = -3409.00853838 Ry estimated scf accuracy < 2768469.85553034 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.645E+02 0.000E+00 total cpu time spent up to now is 1791.3 secs total energy = -2531.42073003 Ry Harris-Foulkes estimate = -3976.32918953 Ry estimated scf accuracy < 2803031.35250100 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.599E+02 0.000E+00 total cpu time spent up to now is 1824.6 secs total energy = -1856.79887926 Ry Harris-Foulkes estimate = -2675.65937843 Ry estimated scf accuracy < 2679337.05843326 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.747E+02 0.000E+00 total cpu time spent up to now is 1857.4 secs total energy = 21138.38996530 Ry Harris-Foulkes estimate = -1911.42970288 Ry estimated scf accuracy < 2513653.64195343 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 7.7 negative rho (up, down): 6.328E+01 0.000E+00 total cpu time spent up to now is 1901.9 secs total energy = -16046.00451681 Ry Harris-Foulkes estimate = -26521.93041003 Ry estimated scf accuracy < 2898596.80978417 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.333E+02 0.000E+00 total cpu time spent up to now is 1936.5 secs total energy = -9603.20921276 Ry Harris-Foulkes estimate = -16123.35048600 Ry estimated scf accuracy < 2887232.20822834 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.571E+02 0.000E+00 total cpu time spent up to now is 1972.8 secs total energy = -4267.87113591 Ry Harris-Foulkes estimate = -9618.55541097 Ry estimated scf accuracy < 2872046.99397136 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.1 negative rho (up, down): 1.634E+02 0.000E+00 total cpu time spent up to now is 2006.0 secs total energy = -3806.14612405 Ry Harris-Foulkes estimate = -4285.12436207 Ry estimated scf accuracy < 2815120.91587246 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.647E+02 0.000E+00 total cpu time spent up to now is 2028.8 secs total energy = -3979.67340730 Ry Harris-Foulkes estimate = -3812.36626296 Ry estimated scf accuracy < 2794880.42010902 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 3.0 negative rho (up, down): 1.653E+02 0.000E+00 total cpu time spent up to now is 2048.8 secs total energy = -4570.13437038 Ry Harris-Foulkes estimate = -3981.49462306 Ry estimated scf accuracy < 2801625.74635505 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.661E+02 0.000E+00 total cpu time spent up to now is 2071.2 secs total energy = -2625.33124903 Ry Harris-Foulkes estimate = -4571.76836277 Ry estimated scf accuracy < 2823844.86076740 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.623E+02 0.000E+00 total cpu time spent up to now is 2100.4 secs total energy = -3634.96982279 Ry Harris-Foulkes estimate = -2653.32252318 Ry estimated scf accuracy < 2675814.96786426 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.4 negative rho (up, down): 2.024E+02 0.000E+00 total cpu time spent up to now is 2127.6 secs total energy = 88319.86705257 Ry Harris-Foulkes estimate = -3659.34812327 Ry estimated scf accuracy < 2786193.16426822 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 8.0 negative rho (up, down): 6.996E+01 0.000E+00 total cpu time spent up to now is 2185.6 secs total energy = -40411.47432350 Ry Harris-Foulkes estimate = -97375.25115595 Ry estimated scf accuracy < 2980092.26592860 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 7.0 negative rho (up, down): 1.348E+02 0.000E+00 total cpu time spent up to now is 2228.6 secs total energy = -19476.05173358 Ry Harris-Foulkes estimate = -40612.75013355 Ry estimated scf accuracy < 2918579.93986258 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.9 negative rho (up, down): 1.575E+02 0.000E+00 total cpu time spent up to now is 2265.2 secs total energy = -13130.77019498 Ry Harris-Foulkes estimate = -19493.94259202 Ry estimated scf accuracy < 2892419.16984041 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 3.8 negative rho (up, down): 1.647E+02 0.000E+00 total cpu time spent up to now is 2293.5 secs total energy = -6807.89199660 Ry Harris-Foulkes estimate = -13139.00972714 Ry estimated scf accuracy < 2881854.67228401 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.670E+02 0.000E+00 total cpu time spent up to now is 2320.8 secs total energy = 9380.47070348 Ry Harris-Foulkes estimate = -6820.61547654 Ry estimated scf accuracy < 2858012.94603932 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 6.1 negative rho (up, down): 5.106E+01 0.000E+00 total cpu time spent up to now is 2358.6 secs total energy = -462.21973316 Ry Harris-Foulkes estimate = -10496.58673930 Ry estimated scf accuracy < 2876479.74239831 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 3.077E+01 0.000E+00 total cpu time spent up to now is 2397.3 secs total energy = -1476.54463592 Ry Harris-Foulkes estimate = -983.52226891 Ry estimated scf accuracy < 353761.38496834 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 8.9 negative rho (up, down): 1.055E+02 0.000E+00 total cpu time spent up to now is 2444.7 secs total energy = -12022.75163107 Ry Harris-Foulkes estimate = -7305.37834132 Ry estimated scf accuracy < 2864048.51376250 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.4 negative rho (up, down): 1.484E+02 0.000E+00 total cpu time spent up to now is 2480.7 secs total energy = -15449.01491744 Ry Harris-Foulkes estimate = -12050.37668286 Ry estimated scf accuracy < 2879778.58834250 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.615E+02 0.000E+00 total cpu time spent up to now is 2507.0 secs total energy = -12243.70231876 Ry Harris-Foulkes estimate = -15462.80752959 Ry estimated scf accuracy < 2886247.89164751 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.658E+02 0.000E+00 total cpu time spent up to now is 2531.4 secs total energy = -13163.04076944 Ry Harris-Foulkes estimate = -12249.42221808 Ry estimated scf accuracy < 2880044.75913865 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 2.6 negative rho (up, down): 1.668E+02 0.000E+00 total cpu time spent up to now is 2550.6 secs total energy = -10007.86472317 Ry Harris-Foulkes estimate = -13164.05738475 Ry estimated scf accuracy < 2881791.45287954 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.670E+02 0.000E+00 total cpu time spent up to now is 2572.6 secs total energy = -9072.73715240 Ry Harris-Foulkes estimate = -10011.11278531 Ry estimated scf accuracy < 2874165.15892671 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.0 negative rho (up, down): 1.666E+02 0.000E+00 total cpu time spent up to now is 2594.5 secs total energy = -6260.09062129 Ry Harris-Foulkes estimate = -9076.09415704 Ry estimated scf accuracy < 2870886.50820332 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 1.746E+02 0.000E+00 total cpu time spent up to now is 2621.2 secs total energy = -38463.69550880 Ry Harris-Foulkes estimate = -6270.61952456 Ry estimated scf accuracy < 2852555.91088509 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 6.274E+02 0.000E+00 total cpu time spent up to now is 2661.9 secs total energy = -103212.12181121 Ry Harris-Foulkes estimate = -38801.16075627 Ry estimated scf accuracy < 2915151.85293226 Ry iteration # 79 ecut= 59.00 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: 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 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: 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: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 3.29E-03, avg # of iterations = 19.9 negative rho (up, down): 8.585E+02 0.000E+00 total cpu time spent up to now is 2763.7 secs total energy = -366162.33563738 Ry Harris-Foulkes estimate = -113089.71315234 Ry estimated scf accuracy < 2980420.84328149 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.29E-03, avg # of iterations = 10.8 negative rho (up, down): 9.372E+02 0.000E+00 total cpu time spent up to now is 2825.6 secs total energy = -439059.22797646 Ry Harris-Foulkes estimate = -367717.79040973 Ry estimated scf accuracy < 3250526.47611661 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 7.6 negative rho (up, down): 6.976E+02 0.000E+00 total cpu time spent up to now is 2869.7 secs total energy = -18403.34572630 Ry Harris-Foulkes estimate = -439665.51117626 Ry estimated scf accuracy < 3323278.86733506 Ry iteration # 82 ecut= 59.00 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: 4 eigenvalues not converged ethr = 3.29E-03, avg # of iterations = 21.0 negative rho (up, down): 4.329E+02 0.000E+00 total cpu time spent up to now is 2971.6 secs total energy = -102730.45499805 Ry Harris-Foulkes estimate = -141582.73185393 Ry estimated scf accuracy < 3010153.06693556 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 16.2 negative rho (up, down): 2.998E+02 0.000E+00 total cpu time spent up to now is 3050.5 secs total energy = 225095.89521729 Ry Harris-Foulkes estimate = -358968.90331775 Ry estimated scf accuracy < 3244395.98232271 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 8.0 negative rho (up, down): 1.822E+02 0.000E+00 total cpu time spent up to now is 3106.5 secs total energy = -233829.33648123 Ry Harris-Foulkes estimate = -254111.67096390 Ry estimated scf accuracy < 3140216.09814773 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 11.4 negative rho (up, down): 1.792E+02 0.000E+00 total cpu time spent up to now is 3176.2 secs total energy = -124742.94912538 Ry Harris-Foulkes estimate = -248302.13802526 Ry estimated scf accuracy < 3137120.28352384 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 7.4 negative rho (up, down): 1.797E+02 0.000E+00 total cpu time spent up to now is 3228.6 secs total energy = -80584.74386415 Ry Harris-Foulkes estimate = -125947.26962427 Ry estimated scf accuracy < 3010367.74872782 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 negative rho (up, down): 2.317E+02 0.000E+00 total cpu time spent up to now is 3265.8 secs total energy = 206711.41390496 Ry Harris-Foulkes estimate = -81235.46023058 Ry estimated scf accuracy < 2961623.85304349 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 8.8 negative rho (up, down): 5.881E+01 0.000E+00 total cpu time spent up to now is 3324.0 secs total energy = -21986.78764388 Ry Harris-Foulkes estimate = -216765.19961741 Ry estimated scf accuracy < 3103142.95399473 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 7.5 negative rho (up, down): 1.513E+02 0.000E+00 total cpu time spent up to now is 3369.3 secs total energy = 68944.01158984 Ry Harris-Foulkes estimate = -22432.87144680 Ry estimated scf accuracy < 2897462.94426179 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 9.0 negative rho (up, down): 7.451E+01 0.000E+00 total cpu time spent up to now is 3425.6 secs total energy = -44664.76424183 Ry Harris-Foulkes estimate = -70783.58003492 Ry estimated scf accuracy < 2950967.72651480 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.1 negative rho (up, down): 1.415E+02 0.000E+00 total cpu time spent up to now is 3461.5 secs total energy = -37648.40498757 Ry Harris-Foulkes estimate = -44688.73544994 Ry estimated scf accuracy < 2924285.72352811 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.3 negative rho (up, down): 1.640E+02 0.000E+00 total cpu time spent up to now is 3491.7 secs total energy = -38689.14570219 Ry Harris-Foulkes estimate = -37659.88706551 Ry estimated scf accuracy < 2914130.35807034 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 2.0 negative rho (up, down): 1.714E+02 0.000E+00 total cpu time spent up to now is 3510.2 secs total energy = -41084.93412735 Ry Harris-Foulkes estimate = -38690.16409026 Ry estimated scf accuracy < 2915032.10915282 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 3.0 negative rho (up, down): 1.727E+02 0.000E+00 total cpu time spent up to now is 3530.8 secs total energy = -39943.18172860 Ry Harris-Foulkes estimate = -41085.69623179 Ry estimated scf accuracy < 2917528.22959196 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.5 negative rho (up, down): 1.757E+02 0.000E+00 total cpu time spent up to now is 3565.6 secs total energy = 41420.47123763 Ry Harris-Foulkes estimate = -39965.88424190 Ry estimated scf accuracy < 2916389.59066000 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 8.8 negative rho (up, down): 6.847E+01 0.000E+00 total cpu time spent up to now is 3612.9 secs total energy = -48787.19262326 Ry Harris-Foulkes estimate = -43139.86929099 Ry estimated scf accuracy < 2921254.28307704 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.4 negative rho (up, down): 1.338E+02 0.000E+00 total cpu time spent up to now is 3646.5 secs total energy = -17436.29175483 Ry Harris-Foulkes estimate = -48834.99573527 Ry estimated scf accuracy < 2928912.70008530 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.1 negative rho (up, down): 1.581E+02 0.000E+00 total cpu time spent up to now is 3681.0 secs total energy = -9915.73868014 Ry Harris-Foulkes estimate = -17450.95324326 Ry estimated scf accuracy < 2889701.27759444 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.3 negative rho (up, down): 1.648E+02 0.000E+00 total cpu time spent up to now is 3709.5 secs total energy = 2648.36032975 Ry Harris-Foulkes estimate = -9967.42861845 Ry estimated scf accuracy < 2874134.79965367 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 6.0 negative rho (up, down): 5.040E+01 0.000E+00 total cpu time spent up to now is 3746.2 secs total energy = -9703.18964785 Ry Harris-Foulkes estimate = -3636.57422568 Ry estimated scf accuracy < 2783966.84979196 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TcO2.save init_run : 17.13s CPU 9.11s WALL ( 1 calls) electrons : 5086.09s CPU 3734.32s WALL ( 1 calls) Called by init_run: wfcinit : 15.74s CPU 8.29s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 4511.11s CPU 3425.75s WALL ( 100 calls) sum_band : 547.34s CPU 293.40s WALL ( 100 calls) v_of_rho : 1.04s CPU 0.56s WALL ( 101 calls) v_h : 0.09s CPU 0.04s WALL ( 101 calls) v_xc : 0.94s CPU 0.51s WALL ( 101 calls) newd : 24.92s CPU 13.62s WALL ( 101 calls) mix_rho : 0.87s CPU 0.47s WALL ( 100 calls) Called by c_bands: init_us_2 : 4.74s CPU 2.58s WALL ( 7839 calls) cegterg : 4466.70s CPU 3402.72s WALL ( 3943 calls) Called by sum_band: sum_band:bec : 74.84s CPU 38.06s WALL ( 3900 calls) addusdens : 6.94s CPU 4.54s WALL ( 100 calls) Called by *egterg: h_psi : 2754.61s CPU 1924.47s WALL ( 25528 calls) s_psi : 178.00s CPU 128.92s WALL ( 25528 calls) g_psi : 2.68s CPU 2.18s WALL ( 21546 calls) cdiaghg : 1111.42s CPU 998.87s WALL ( 25489 calls) cegterg:over : 180.86s CPU 159.15s WALL ( 21546 calls) cegterg:upda : 109.06s CPU 86.04s WALL ( 21546 calls) cegterg:last : 54.52s CPU 54.08s WALL ( 6677 calls) cdiaghg:chol : 49.26s CPU 46.99s WALL ( 25489 calls) cdiaghg:inve : 37.01s CPU 34.18s WALL ( 25489 calls) cdiaghg:para : 76.15s CPU 72.61s WALL ( 50978 calls) Called by h_psi: h_psi:vloc : 2387.46s CPU 1662.27s WALL ( 25528 calls) h_psi:vnl : 363.24s CPU 259.47s WALL ( 25528 calls) add_vuspsi : 198.20s CPU 138.56s WALL ( 25528 calls) General routines calbec : 222.20s CPU 150.19s WALL ( 29428 calls) fft : 4.02s CPU 2.23s WALL ( 3123 calls) ffts : 0.46s CPU 0.29s WALL ( 804 calls) fftw : 2694.60s CPU 1815.82s WALL (10345556 calls) interpolate : 1.14s CPU 0.62s WALL ( 804 calls) davcio : 0.04s CPU 0.13s WALL ( 57 calls) Parallel routines fft_scatter : 1621.05s CPU 1154.09s WALL (10349483 calls) PWSCF : 1h25m CPU 1h 2m WALL This run was terminated on: 18:15:33 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=