Program PWSCF v.5.4.0 starts on 12Feb2017 at 10:20:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 42 11 3227 1226 182 Max 82 43 13 3230 1240 188 Sum 2885 1513 429 116249 44299 6667 bravais-lattice index = 14 lattice parameter (alat) = 8.9856 a.u. unit-cell volume = 725.5178 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 8.985647 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Tc 15.00 98.00000 Tc( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 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 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 116249 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 44299 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 314, 92) NL pseudopotentials 0.65 Mb ( 157, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3230) G-vector shells 0.00 Mb ( 638) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 314, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 75.99523, renormalised to 76.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 6.1 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.0 negative rho (up, down): 3.172E-02 0.000E+00 total cpu time spent up to now is 11.8 secs total energy = -702.37826364 Ry Harris-Foulkes estimate = -702.36087668 Ry estimated scf accuracy < 0.28905958 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.9 negative rho (up, down): 9.787E+01 0.000E+00 total cpu time spent up to now is 18.5 secs total energy = -953.24542146 Ry Harris-Foulkes estimate = -1370.57868741 Ry estimated scf accuracy < 2420595.91924216 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.7 negative rho (up, down): 1.303E+02 0.000E+00 total cpu time spent up to now is 26.0 secs total energy = -871.11368335 Ry Harris-Foulkes estimate = -964.35538436 Ry estimated scf accuracy < 2201640.82548067 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.0 negative rho (up, down): 1.361E+02 0.000E+00 total cpu time spent up to now is 31.7 secs total energy = -864.47119542 Ry Harris-Foulkes estimate = -872.60099765 Ry estimated scf accuracy < 2064013.46619078 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 2.0 negative rho (up, down): 1.373E+02 0.000E+00 total cpu time spent up to now is 35.6 secs total energy = -845.45612529 Ry Harris-Foulkes estimate = -864.51786439 Ry estimated scf accuracy < 2047708.51755538 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 2.0 negative rho (up, down): 1.363E+02 0.000E+00 total cpu time spent up to now is 39.8 secs total energy = -846.76019059 Ry Harris-Foulkes estimate = -845.56438709 Ry estimated scf accuracy < 2001497.10431927 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 1.0 negative rho (up, down): 1.361E+02 0.000E+00 total cpu time spent up to now is 43.4 secs total energy = -831.67401323 Ry Harris-Foulkes estimate = -846.76405004 Ry estimated scf accuracy < 2005320.86322115 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 2.0 negative rho (up, down): 1.346E+02 0.000E+00 total cpu time spent up to now is 47.6 secs total energy = -889.07256481 Ry Harris-Foulkes estimate = -831.76356914 Ry estimated scf accuracy < 1959746.83438706 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.9 negative rho (up, down): 1.406E+02 0.000E+00 total cpu time spent up to now is 52.9 secs total energy = 552.52250056 Ry Harris-Foulkes estimate = -891.42539163 Ry estimated scf accuracy < 2104206.02191769 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.0 negative rho (up, down): 5.843E+01 0.000E+00 total cpu time spent up to now is 59.8 secs total energy = -5391.07489303 Ry Harris-Foulkes estimate = -1611.88950225 Ry estimated scf accuracy < 2483179.39311671 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.2 negative rho (up, down): 1.356E+02 0.000E+00 total cpu time spent up to now is 67.2 secs total energy = -2503.86444628 Ry Harris-Foulkes estimate = -5593.63715780 Ry estimated scf accuracy < 2843991.55407562 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 15.6 negative rho (up, down): 1.588E+02 0.000E+00 total cpu time spent up to now is 76.4 secs total energy = -4364.34540575 Ry Harris-Foulkes estimate = -2539.50837801 Ry estimated scf accuracy < 2645582.10050112 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 8.6 negative rho (up, down): 1.690E+02 0.000E+00 total cpu time spent up to now is 84.3 secs total energy = -4379.49633487 Ry Harris-Foulkes estimate = -4403.67321580 Ry estimated scf accuracy < 2802838.07047335 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.9 negative rho (up, down): 1.724E+02 0.000E+00 total cpu time spent up to now is 91.2 secs total energy = -4626.18942052 Ry Harris-Foulkes estimate = -4381.06466166 Ry estimated scf accuracy < 2796645.22337001 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.5 negative rho (up, down): 1.734E+02 0.000E+00 total cpu time spent up to now is 96.7 secs total energy = -4741.22988662 Ry Harris-Foulkes estimate = -4626.53687956 Ry estimated scf accuracy < 2804046.06653028 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.0 negative rho (up, down): 1.687E+02 0.000E+00 total cpu time spent up to now is 101.1 secs total energy = -4168.46863180 Ry Harris-Foulkes estimate = -4741.32416717 Ry estimated scf accuracy < 2808389.74339883 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.0 negative rho (up, down): 1.660E+02 0.000E+00 total cpu time spent up to now is 108.2 secs total energy = -5377.28733959 Ry Harris-Foulkes estimate = -4175.14826625 Ry estimated scf accuracy < 2804591.10771059 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.1 negative rho (up, down): 2.116E+02 0.000E+00 total cpu time spent up to now is 115.4 secs total energy = 59116.80642878 Ry Harris-Foulkes estimate = -5394.33608853 Ry estimated scf accuracy < 2843380.53608673 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 14.5 negative rho (up, down): 7.385E+01 0.000E+00 total cpu time spent up to now is 130.2 secs total energy = -34940.22144080 Ry Harris-Foulkes estimate = -61784.50584316 Ry estimated scf accuracy < 2937580.13953614 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 8.7 negative rho (up, down): 1.338E+02 0.000E+00 total cpu time spent up to now is 140.1 secs total energy = -13455.72110480 Ry Harris-Foulkes estimate = -35018.60122324 Ry estimated scf accuracy < 2910907.36583323 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 11.5 negative rho (up, down): 1.571E+02 0.000E+00 total cpu time spent up to now is 149.8 secs total energy = -7586.52325359 Ry Harris-Foulkes estimate = -13481.26926347 Ry estimated scf accuracy < 2882723.18120115 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.0 negative rho (up, down): 1.648E+02 0.000E+00 total cpu time spent up to now is 156.5 secs total energy = 1028.97670525 Ry Harris-Foulkes estimate = -7591.74309395 Ry estimated scf accuracy < 2864506.27378609 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 7.8 negative rho (up, down): 4.239E+01 0.000E+00 total cpu time spent up to now is 164.7 secs total energy = -348.78479490 Ry Harris-Foulkes estimate = -1636.74189854 Ry estimated scf accuracy < 2496292.90544090 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 10.9 negative rho (up, down): 9.477E-01 0.000E+00 total cpu time spent up to now is 173.7 secs total energy = -600.73972236 Ry Harris-Foulkes estimate = -739.28668151 Ry estimated scf accuracy < 8649.39702065 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.4 negative rho (up, down): 1.083E+02 0.000E+00 total cpu time spent up to now is 181.6 secs total energy = -3303.35899304 Ry Harris-Foulkes estimate = -2539.23187196 Ry estimated scf accuracy < 2695804.77577187 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.4 negative rho (up, down): 1.485E+02 0.000E+00 total cpu time spent up to now is 188.8 secs total energy = -87.44753034 Ry Harris-Foulkes estimate = -3313.07823861 Ry estimated scf accuracy < 2777409.95248924 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 9.8 negative rho (up, down): 7.302E-02 0.000E+00 total cpu time spent up to now is 197.6 secs total energy = -566.10352569 Ry Harris-Foulkes estimate = -751.37431254 Ry estimated scf accuracy < 288246.07690751 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 7.5 negative rho (up, down): 5.522E+01 0.000E+00 total cpu time spent up to now is 205.8 secs total energy = 80.83321476 Ry Harris-Foulkes estimate = -785.45341513 Ry estimated scf accuracy < 916837.54596400 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.1 negative rho (up, down): 7.418E+01 0.000E+00 total cpu time spent up to now is 214.7 secs total energy = -516.92290967 Ry Harris-Foulkes estimate = -1556.04670324 Ry estimated scf accuracy < 2476283.07524003 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 10.1 negative rho (up, down): 1.372E+01 0.000E+00 total cpu time spent up to now is 223.3 secs total energy = -747.40581943 Ry Harris-Foulkes estimate = -733.69716942 Ry estimated scf accuracy < 9064.60903257 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.1 negative rho (up, down): 8.034E+01 0.000E+00 total cpu time spent up to now is 230.5 secs total energy = -379.25729691 Ry Harris-Foulkes estimate = -832.60176377 Ry estimated scf accuracy < 1441591.95787615 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.4 negative rho (up, down): 8.331E-01 0.000E+00 total cpu time spent up to now is 237.8 secs total energy = -862.59985590 Ry Harris-Foulkes estimate = -761.63861651 Ry estimated scf accuracy < 330883.89401152 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.0 negative rho (up, down): 9.411E+01 0.000E+00 total cpu time spent up to now is 245.2 secs total energy = -1692.45435918 Ry Harris-Foulkes estimate = -983.43970306 Ry estimated scf accuracy < 2144286.75809778 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.9 negative rho (up, down): 1.375E+02 0.000E+00 total cpu time spent up to now is 252.9 secs total energy = -1004.93935132 Ry Harris-Foulkes estimate = -1736.77393712 Ry estimated scf accuracy < 2523073.82185207 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.2 negative rho (up, down): 1.414E+02 0.000E+00 total cpu time spent up to now is 259.7 secs total energy = -824.66175312 Ry Harris-Foulkes estimate = -1023.20419820 Ry estimated scf accuracy < 2185271.85949630 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 8.0 negative rho (up, down): 1.199E+02 0.000E+00 total cpu time spent up to now is 266.8 secs total energy = -899.88037662 Ry Harris-Foulkes estimate = -836.85457135 Ry estimated scf accuracy < 1474307.30426930 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.3 negative rho (up, down): 1.271E+02 0.000E+00 total cpu time spent up to now is 273.2 secs total energy = -711.94560901 Ry Harris-Foulkes estimate = -904.46777223 Ry estimated scf accuracy < 1888983.44280636 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 9.3 negative rho (up, down): 6.381E+01 0.000E+00 total cpu time spent up to now is 280.7 secs total energy = -1028.46235009 Ry Harris-Foulkes estimate = -756.77127150 Ry estimated scf accuracy < 323899.21652568 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.0 negative rho (up, down): 1.252E+02 0.000E+00 total cpu time spent up to now is 288.2 secs total energy = -140.75796811 Ry Harris-Foulkes estimate = -1404.22913988 Ry estimated scf accuracy < 2426258.01746337 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 10.8 negative rho (up, down): 1.222E+01 0.000E+00 total cpu time spent up to now is 297.6 secs total energy = -2890.51864367 Ry Harris-Foulkes estimate = -788.92297674 Ry estimated scf accuracy < 987263.79455618 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 7.0 negative rho (up, down): 1.170E+02 0.000E+00 total cpu time spent up to now is 306.3 secs total energy = -2121.19942644 Ry Harris-Foulkes estimate = -4177.64862214 Ry estimated scf accuracy < 2819331.26899517 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.0 negative rho (up, down): 1.470E+02 0.000E+00 total cpu time spent up to now is 313.5 secs total energy = -1085.51125351 Ry Harris-Foulkes estimate = -2148.08142390 Ry estimated scf accuracy < 2619875.88702755 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.3 negative rho (up, down): 1.475E+02 0.000E+00 total cpu time spent up to now is 320.2 secs total energy = -1151.53760513 Ry Harris-Foulkes estimate = -1113.46059513 Ry estimated scf accuracy < 2305994.95888909 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.0 negative rho (up, down): 1.483E+02 0.000E+00 total cpu time spent up to now is 325.3 secs total energy = -1502.21547770 Ry Harris-Foulkes estimate = -1151.77508747 Ry estimated scf accuracy < 2329518.84683494 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.4 negative rho (up, down): 1.523E+02 0.000E+00 total cpu time spent up to now is 331.4 secs total energy = -1431.93432026 Ry Harris-Foulkes estimate = -1507.94269874 Ry estimated scf accuracy < 2464912.66693029 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.0 negative rho (up, down): 1.531E+02 0.000E+00 total cpu time spent up to now is 336.2 secs total energy = -1275.05829215 Ry Harris-Foulkes estimate = -1432.14410840 Ry estimated scf accuracy < 2442940.31929522 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.2 negative rho (up, down): 1.515E+02 0.000E+00 total cpu time spent up to now is 341.2 secs total energy = -1824.21317307 Ry Harris-Foulkes estimate = -1275.93395237 Ry estimated scf accuracy < 2389285.94725807 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.0 negative rho (up, down): 1.822E+02 0.000E+00 total cpu time spent up to now is 347.6 secs total energy = 22054.48861572 Ry Harris-Foulkes estimate = -1834.59481752 Ry estimated scf accuracy < 2547283.76799747 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 11.0 negative rho (up, down): 5.892E+01 0.000E+00 total cpu time spent up to now is 358.5 secs total energy = -7064.19312975 Ry Harris-Foulkes estimate = -24873.57330969 Ry estimated scf accuracy < 2895637.02736403 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 9.2 negative rho (up, down): 1.331E+02 0.000E+00 total cpu time spent up to now is 368.6 secs total energy = -2945.15000718 Ry Harris-Foulkes estimate = -7145.36884482 Ry estimated scf accuracy < 2861749.75752493 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.7 negative rho (up, down): 1.549E+02 0.000E+00 total cpu time spent up to now is 376.1 secs total energy = -1051.98238020 Ry Harris-Foulkes estimate = -2970.17740430 Ry estimated scf accuracy < 2751242.48166593 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.0 negative rho (up, down): 1.499E+02 0.000E+00 total cpu time spent up to now is 383.2 secs total energy = -98.22573661 Ry Harris-Foulkes estimate = -1113.89231837 Ry estimated scf accuracy < 2304295.61339274 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 8.9 negative rho (up, down): 2.400E+01 0.000E+00 total cpu time spent up to now is 391.3 secs total energy = -761.58694255 Ry Harris-Foulkes estimate = -841.87553516 Ry estimated scf accuracy < 1608609.41607181 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 8.5 negative rho (up, down): 5.376E+01 0.000E+00 total cpu time spent up to now is 398.9 secs total energy = 353.89542245 Ry Harris-Foulkes estimate = -779.58821452 Ry estimated scf accuracy < 710255.67046589 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.3 negative rho (up, down): 7.826E+01 0.000E+00 total cpu time spent up to now is 407.2 secs total energy = -3017.92051678 Ry Harris-Foulkes estimate = -2281.24648263 Ry estimated scf accuracy < 2648332.27505288 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.0 negative rho (up, down): 1.383E+02 0.000E+00 total cpu time spent up to now is 413.7 secs total energy = -2036.42045915 Ry Harris-Foulkes estimate = -3026.32746471 Ry estimated scf accuracy < 2753083.89139281 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.4 negative rho (up, down): 1.524E+02 0.000E+00 total cpu time spent up to now is 420.4 secs total energy = -5307.38470163 Ry Harris-Foulkes estimate = -2048.62867460 Ry estimated scf accuracy < 2601104.94248051 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.1 negative rho (up, down): 1.626E+02 0.000E+00 total cpu time spent up to now is 427.7 secs total energy = -4645.81798038 Ry Harris-Foulkes estimate = -5419.50840296 Ry estimated scf accuracy < 2846967.31854946 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.0 negative rho (up, down): 1.655E+02 0.000E+00 total cpu time spent up to now is 434.5 secs total energy = -3687.60102250 Ry Harris-Foulkes estimate = -4648.07955370 Ry estimated scf accuracy < 2834986.01102317 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.5 negative rho (up, down): 1.657E+02 0.000E+00 total cpu time spent up to now is 441.3 secs total energy = -3213.21449626 Ry Harris-Foulkes estimate = -3689.71052732 Ry estimated scf accuracy < 2805796.42613856 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.6 negative rho (up, down): 1.651E+02 0.000E+00 total cpu time spent up to now is 446.6 secs total energy = -3129.69068032 Ry Harris-Foulkes estimate = -3214.21316497 Ry estimated scf accuracy < 2779529.44307603 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 2.0 negative rho (up, down): 1.645E+02 0.000E+00 total cpu time spent up to now is 450.4 secs total energy = -7815.31777127 Ry Harris-Foulkes estimate = -3129.73661569 Ry estimated scf accuracy < 2773347.57760658 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.0 negative rho (up, down): 1.789E+02 0.000E+00 total cpu time spent up to now is 457.4 secs total energy = 22125.74866782 Ry Harris-Foulkes estimate = -7869.76741680 Ry estimated scf accuracy < 2865218.77853684 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 13.6 negative rho (up, down): 5.397E+01 0.000E+00 total cpu time spent up to now is 471.0 secs total energy = -10893.74355495 Ry Harris-Foulkes estimate = -23535.31908992 Ry estimated scf accuracy < 2896277.83706315 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 9.8 negative rho (up, down): 1.323E+02 0.000E+00 total cpu time spent up to now is 481.9 secs total energy = -8418.77094594 Ry Harris-Foulkes estimate = -11004.06554103 Ry estimated scf accuracy < 2878109.78852841 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.0 negative rho (up, down): 1.573E+02 0.000E+00 total cpu time spent up to now is 489.0 secs total energy = -3766.67373776 Ry Harris-Foulkes estimate = -8421.40926189 Ry estimated scf accuracy < 2868511.06097782 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.8 negative rho (up, down): 1.634E+02 0.000E+00 total cpu time spent up to now is 496.2 secs total energy = -3811.11290309 Ry Harris-Foulkes estimate = -3782.30138937 Ry estimated scf accuracy < 2804657.66610475 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.5 negative rho (up, down): 1.656E+02 0.000E+00 total cpu time spent up to now is 503.3 secs total energy = 583.68600395 Ry Harris-Foulkes estimate = -3812.12294550 Ry estimated scf accuracy < 2805859.91279904 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.5 negative rho (up, down): 3.954E+01 0.000E+00 total cpu time spent up to now is 511.5 secs total energy = 552.16744276 Ry Harris-Foulkes estimate = -1273.47732581 Ry estimated scf accuracy < 2393387.48510110 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.0 negative rho (up, down): 7.749E+01 0.000E+00 total cpu time spent up to now is 519.1 secs total energy = -773.14280572 Ry Harris-Foulkes estimate = -1457.57026569 Ry estimated scf accuracy < 2448578.22330813 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 11.4 negative rho (up, down): 9.106E+01 0.000E+00 total cpu time spent up to now is 527.5 secs total energy = -279.02223077 Ry Harris-Foulkes estimate = -813.86578896 Ry estimated scf accuracy < 1216735.87220833 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.5 negative rho (up, down): 4.217E+01 0.000E+00 total cpu time spent up to now is 535.1 secs total energy = -203.83280420 Ry Harris-Foulkes estimate = -886.35168911 Ry estimated scf accuracy < 1764876.12472105 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 7.8 negative rho (up, down): 5.074E+01 0.000E+00 total cpu time spent up to now is 543.1 secs total energy = -2667.79306801 Ry Harris-Foulkes estimate = -848.34620855 Ry estimated scf accuracy < 1569738.40175810 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.8 negative rho (up, down): 1.299E+02 0.000E+00 total cpu time spent up to now is 550.9 secs total energy = -1951.23208181 Ry Harris-Foulkes estimate = -3155.04760423 Ry estimated scf accuracy < 2765363.37802006 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.5 negative rho (up, down): 1.497E+02 0.000E+00 total cpu time spent up to now is 557.7 secs total energy = -624.81548609 Ry Harris-Foulkes estimate = -1968.46111813 Ry estimated scf accuracy < 2581122.84712660 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 10.4 negative rho (up, down): 6.389E+01 0.000E+00 total cpu time spent up to now is 566.0 secs total energy = -617.01755088 Ry Harris-Foulkes estimate = -743.87114448 Ry estimated scf accuracy < 249867.03980037 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.8 negative rho (up, down): 3.711E-02 0.000E+00 total cpu time spent up to now is 572.9 secs total energy = -604.32903476 Ry Harris-Foulkes estimate = -748.46140339 Ry estimated scf accuracy < 194224.20192212 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 7.5 negative rho (up, down): 3.513E+01 0.000E+00 total cpu time spent up to now is 580.9 secs total energy = 1311.91311231 Ry Harris-Foulkes estimate = -763.78858953 Ry estimated scf accuracy < 643279.07284147 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 7.0 negative rho (up, down): 8.869E+01 0.000E+00 total cpu time spent up to now is 590.1 secs total energy = -4818.06993081 Ry Harris-Foulkes estimate = -4400.18003948 Ry estimated scf accuracy < 2826908.84615660 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.9 negative rho (up, down): 1.435E+02 0.000E+00 total cpu time spent up to now is 597.0 secs total energy = -1579.50640528 Ry Harris-Foulkes estimate = -4820.18265861 Ry estimated scf accuracy < 2835014.32198301 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.5 negative rho (up, down): 1.518E+02 0.000E+00 total cpu time spent up to now is 604.3 secs total energy = -758.70077882 Ry Harris-Foulkes estimate = -1637.34439066 Ry estimated scf accuracy < 2499104.84496334 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 10.2 negative rho (up, down): 1.131E+02 0.000E+00 total cpu time spent up to now is 612.3 secs total energy = -821.10896008 Ry Harris-Foulkes estimate = -808.15186808 Ry estimated scf accuracy < 1218391.13773547 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.5 negative rho (up, down): 1.094E+02 0.000E+00 total cpu time spent up to now is 618.9 secs total energy = -708.26955550 Ry Harris-Foulkes estimate = -824.07668446 Ry estimated scf accuracy < 1416637.62135982 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 10.5 negative rho (up, down): 4.798E+01 0.000E+00 total cpu time spent up to now is 626.4 secs total energy = -364.99773995 Ry Harris-Foulkes estimate = -744.09448094 Ry estimated scf accuracy < 178916.53523659 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.0 negative rho (up, down): 7.862E+01 0.000E+00 total cpu time spent up to now is 634.1 secs total energy = -1617.52219800 Ry Harris-Foulkes estimate = -1710.11318584 Ry estimated scf accuracy < 2515333.91711108 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.1 negative rho (up, down): 1.325E+02 0.000E+00 total cpu time spent up to now is 640.5 secs total energy = -1307.95219856 Ry Harris-Foulkes estimate = -1619.07309191 Ry estimated scf accuracy < 2489804.13040333 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.2 negative rho (up, down): 1.462E+02 0.000E+00 total cpu time spent up to now is 646.8 secs total energy = 17.71111836 Ry Harris-Foulkes estimate = -1311.44918174 Ry estimated scf accuracy < 2400781.40770527 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 9.4 negative rho (up, down): 3.313E+01 0.000E+00 total cpu time spent up to now is 655.2 secs total energy = -2675.26806237 Ry Harris-Foulkes estimate = -923.99770311 Ry estimated scf accuracy < 1937461.22457839 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.4 negative rho (up, down): 1.231E+02 0.000E+00 total cpu time spent up to now is 663.2 secs total energy = -2461.75477531 Ry Harris-Foulkes estimate = -2922.71863653 Ry estimated scf accuracy < 2742009.34237741 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.8 negative rho (up, down): 1.502E+02 0.000E+00 total cpu time spent up to now is 670.1 secs total energy = -2536.08548994 Ry Harris-Foulkes estimate = -2465.61017222 Ry estimated scf accuracy < 2680820.35324402 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.2 negative rho (up, down): 1.585E+02 0.000E+00 total cpu time spent up to now is 675.0 secs total energy = -2234.21618160 Ry Harris-Foulkes estimate = -2536.24723097 Ry estimated scf accuracy < 2693102.59165029 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.5 negative rho (up, down): 1.596E+02 0.000E+00 total cpu time spent up to now is 681.3 secs total energy = -2326.31067116 Ry Harris-Foulkes estimate = -2235.80092919 Ry estimated scf accuracy < 2638705.57342291 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.0 negative rho (up, down): 1.604E+02 0.000E+00 total cpu time spent up to now is 685.5 secs total energy = -2452.39012709 Ry Harris-Foulkes estimate = -2326.47932061 Ry estimated scf accuracy < 2656599.03236007 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.0 negative rho (up, down): 1.613E+02 0.000E+00 total cpu time spent up to now is 690.7 secs total energy = -2024.56560458 Ry Harris-Foulkes estimate = -2452.75999747 Ry estimated scf accuracy < 2679996.20532079 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.0 negative rho (up, down): 1.594E+02 0.000E+00 total cpu time spent up to now is 696.8 secs total energy = -1575.13744499 Ry Harris-Foulkes estimate = -2027.89118776 Ry estimated scf accuracy < 2594491.21663407 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.0 negative rho (up, down): 1.630E+02 0.000E+00 total cpu time spent up to now is 702.7 secs total energy = 17676.28316774 Ry Harris-Foulkes estimate = -1579.90861851 Ry estimated scf accuracy < 2482557.75167667 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 8.0 negative rho (up, down): 5.517E+01 0.000E+00 total cpu time spent up to now is 712.6 secs total energy = -14923.37147311 Ry Harris-Foulkes estimate = -19935.24886018 Ry estimated scf accuracy < 2891328.28405935 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 5.5 negative rho (up, down): 1.340E+02 0.000E+00 total cpu time spent up to now is 720.2 secs total energy = -4756.37896726 Ry Harris-Foulkes estimate = -14933.65626820 Ry estimated scf accuracy < 2884765.46006236 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 7.4 negative rho (up, down): 1.578E+02 0.000E+00 total cpu time spent up to now is 727.8 secs total energy = 2273.66951562 Ry Harris-Foulkes estimate = -4778.28626175 Ry estimated scf accuracy < 2834299.25338891 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 8.8 negative rho (up, down): 5.000E+01 0.000E+00 total cpu time spent up to now is 736.5 secs total energy = -1068.39054109 Ry Harris-Foulkes estimate = -2868.45822386 Ry estimated scf accuracy < 2735329.10724991 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SiTc.save init_run : 4.54s CPU 2.43s WALL ( 1 calls) electrons : 1152.75s CPU 732.10s WALL ( 1 calls) Called by init_run: wfcinit : 3.35s CPU 1.77s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 969.84s CPU 634.36s WALL ( 101 calls) sum_band : 127.12s CPU 68.84s WALL ( 101 calls) v_of_rho : 1.98s CPU 1.05s WALL ( 101 calls) v_h : 0.07s CPU 0.03s WALL ( 101 calls) v_xc : 1.90s CPU 1.02s WALL ( 101 calls) newd : 51.48s CPU 26.50s WALL ( 101 calls) mix_rho : 1.46s CPU 0.80s WALL ( 101 calls) Called by c_bands: init_us_2 : 2.16s CPU 1.15s WALL ( 2233 calls) cegterg : 939.65s CPU 618.47s WALL ( 1111 calls) Called by sum_band: sum_band:bec : 33.58s CPU 17.04s WALL ( 1111 calls) addusdens : 16.61s CPU 11.06s WALL ( 101 calls) Called by *egterg: h_psi : 551.52s CPU 330.52s WALL ( 7951 calls) s_psi : 73.22s CPU 46.40s WALL ( 7951 calls) g_psi : 1.15s CPU 0.77s WALL ( 6829 calls) cdiaghg : 201.04s CPU 159.49s WALL ( 7929 calls) cegterg:over : 45.21s CPU 32.33s WALL ( 6829 calls) cegterg:upda : 33.40s CPU 22.97s WALL ( 6829 calls) cegterg:last : 12.64s CPU 12.54s WALL ( 2011 calls) cdiaghg:chol : 11.99s CPU 9.60s WALL ( 7929 calls) cdiaghg:inve : 8.58s CPU 6.71s WALL ( 7929 calls) cdiaghg:para : 14.80s CPU 12.38s WALL ( 15858 calls) Called by h_psi: h_psi:vloc : 421.51s CPU 249.98s WALL ( 7951 calls) h_psi:vnl : 128.48s CPU 79.67s WALL ( 7951 calls) add_vuspsi : 77.30s CPU 47.04s WALL ( 7951 calls) General routines calbec : 65.85s CPU 40.15s WALL ( 9062 calls) fft : 2.62s CPU 1.41s WALL ( 3133 calls) ffts : 0.38s CPU 0.20s WALL ( 808 calls) fftw : 444.72s CPU 259.83s WALL ( 2141676 calls) interpolate : 0.90s CPU 0.46s WALL ( 808 calls) davcio : 0.08s CPU 0.08s WALL ( 29 calls) Parallel routines fft_scatter : 183.44s CPU 114.81s WALL ( 2145617 calls) PWSCF : 19m19.41s CPU 12m16.88s WALL This run was terminated on: 10:32:30 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=