Program PWSCF v.5.4.0 starts on 29Mar2017 at 7:22:11 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 41 22 6 3057 1154 170 Max 42 23 7 3068 1186 179 Sum 3001 1585 439 220527 84223 12481 bravais-lattice index = 14 lattice parameter (alat) = 9.8615 a.u. unit-cell volume = 1377.1148 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 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)= 9.861535 celldm(2)= 1.000000 celldm(3)= 1.658082 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.658082 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.603107 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 1.00) Tc 15.00 98.00000 Tc( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8290409 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8290409 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8290409 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8290409 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8290409 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8290409 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8290409 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8290409 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8290409 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8290409 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8290409 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8290409 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2010355), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2010355), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2010355), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2010355), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2010355), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2010355), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2010355), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 220527 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 84223 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 312, 164) NL pseudopotentials 0.80 Mb ( 156, 336) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3059) G-vector shells 0.01 Mb ( 1482) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 312, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.68 Mb ( 336, 2, 164) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 135.98621, renormalised to 136.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 8.8 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 32.0 secs total energy = -1351.39316758 Ry Harris-Foulkes estimate = -1352.39038074 Ry estimated scf accuracy < 1.28399880 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 4.9 negative rho (up, down): 9.606E-02 0.000E+00 total cpu time spent up to now is 54.6 secs total energy = -1357.04949654 Ry Harris-Foulkes estimate = -1354.42871125 Ry estimated scf accuracy < 50.07005055 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.0 negative rho (up, down): 1.457E+02 0.000E+00 total cpu time spent up to now is 78.2 secs total energy = -1522.55561729 Ry Harris-Foulkes estimate = -3134.08859079 Ry estimated scf accuracy < 3846608.78613230 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 8.5 negative rho (up, down): 1.821E+02 0.000E+00 total cpu time spent up to now is 106.9 secs total energy = -1666.24469700 Ry Harris-Foulkes estimate = -1591.74939743 Ry estimated scf accuracy < 3055199.95343349 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.0 negative rho (up, down): 1.970E+02 0.000E+00 total cpu time spent up to now is 119.7 secs total energy = -1741.61916604 Ry Harris-Foulkes estimate = -1667.22356501 Ry estimated scf accuracy < 3193091.19164795 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.0 negative rho (up, down): 2.041E+02 0.000E+00 total cpu time spent up to now is 132.6 secs total energy = -1786.44912461 Ry Harris-Foulkes estimate = -1742.21045420 Ry estimated scf accuracy < 3287791.02385120 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.0 negative rho (up, down): 2.074E+02 0.000E+00 total cpu time spent up to now is 144.5 secs total energy = -1836.16147184 Ry Harris-Foulkes estimate = -1786.60781052 Ry estimated scf accuracy < 3331547.61778700 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.0 negative rho (up, down): 2.097E+02 0.000E+00 total cpu time spent up to now is 156.5 secs total energy = -1788.07489532 Ry Harris-Foulkes estimate = -1836.34031715 Ry estimated scf accuracy < 3375452.99683637 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.0 negative rho (up, down): 2.098E+02 0.000E+00 total cpu time spent up to now is 169.0 secs total energy = -1005.21627265 Ry Harris-Foulkes estimate = -1788.26547114 Ry estimated scf accuracy < 3331630.06188018 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 9.1 negative rho (up, down): 2.963E+01 0.000E+00 total cpu time spent up to now is 195.8 secs total energy = -1240.40263675 Ry Harris-Foulkes estimate = -1386.60917330 Ry estimated scf accuracy < 2838.97229448 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 7.4 negative rho (up, down): 1.717E+02 0.000E+00 total cpu time spent up to now is 229.6 secs total energy = 268.09176004 Ry Harris-Foulkes estimate = -3970.53307156 Ry estimated scf accuracy < 4021814.42232702 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.2 negative rho (up, down): 7.491E+01 0.000E+00 total cpu time spent up to now is 269.3 secs total energy = -883.74925486 Ry Harris-Foulkes estimate = -2106.50885032 Ry estimated scf accuracy < 3526000.10909849 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 9.9 negative rho (up, down): 1.449E+00 0.000E+00 total cpu time spent up to now is 302.6 secs total energy = -1298.57042263 Ry Harris-Foulkes estimate = -1379.88256327 Ry estimated scf accuracy < 17432.23831823 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.1 negative rho (up, down): 1.158E+02 0.000E+00 total cpu time spent up to now is 331.3 secs total energy = -865.85557118 Ry Harris-Foulkes estimate = -1537.90280272 Ry estimated scf accuracy < 2556598.56784834 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 8.9 negative rho (up, down): 5.655E-02 0.000E+00 total cpu time spent up to now is 361.1 secs total energy = -1298.24130078 Ry Harris-Foulkes estimate = -1390.19643449 Ry estimated scf accuracy < 197356.69867833 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.6 negative rho (up, down): 9.166E-02 0.000E+00 total cpu time spent up to now is 388.1 secs total energy = -1351.25805617 Ry Harris-Foulkes estimate = -1360.23557116 Ry estimated scf accuracy < 1761.58875379 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.1 negative rho (up, down): 1.811E-01 0.000E+00 total cpu time spent up to now is 410.4 secs total energy = -1348.78669555 Ry Harris-Foulkes estimate = -1353.19783549 Ry estimated scf accuracy < 1832.77075438 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.3 negative rho (up, down): 1.363E-01 0.000E+00 total cpu time spent up to now is 431.7 secs total energy = -1356.88131509 Ry Harris-Foulkes estimate = -1350.96401858 Ry estimated scf accuracy < 614.78360691 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 4.1 negative rho (up, down): 7.407E+01 0.000E+00 total cpu time spent up to now is 454.6 secs total energy = -1008.96782913 Ry Harris-Foulkes estimate = -1436.00265648 Ry estimated scf accuracy < 962391.09545232 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 7.0 negative rho (up, down): 5.009E+01 0.000E+00 total cpu time spent up to now is 483.8 secs total energy = -1586.49698398 Ry Harris-Foulkes estimate = -1435.62639790 Ry estimated scf accuracy < 1370032.32471096 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.1 negative rho (up, down): 1.523E+02 0.000E+00 total cpu time spent up to now is 507.8 secs total energy = -1994.83565965 Ry Harris-Foulkes estimate = -1650.80291587 Ry estimated scf accuracy < 3188632.88202586 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.4 negative rho (up, down): 1.950E+02 0.000E+00 total cpu time spent up to now is 532.7 secs total energy = -1978.41336977 Ry Harris-Foulkes estimate = -2006.15649385 Ry estimated scf accuracy < 3481446.50861404 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.0 negative rho (up, down): 2.075E+02 0.000E+00 total cpu time spent up to now is 544.2 secs total energy = -1827.52993912 Ry Harris-Foulkes estimate = -1978.49516593 Ry estimated scf accuracy < 3463963.98787525 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.3 negative rho (up, down): 2.085E+02 0.000E+00 total cpu time spent up to now is 559.0 secs total energy = -2177.58714793 Ry Harris-Foulkes estimate = -1828.72273454 Ry estimated scf accuracy < 3357146.86053711 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.8 negative rho (up, down): 2.141E+02 0.000E+00 total cpu time spent up to now is 576.3 secs total energy = -2166.98802487 Ry Harris-Foulkes estimate = -2183.46703568 Ry estimated scf accuracy < 3555390.87944830 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 1.1 negative rho (up, down): 2.157E+02 0.000E+00 total cpu time spent up to now is 587.4 secs total energy = -937.06398066 Ry Harris-Foulkes estimate = -2167.01434209 Ry estimated scf accuracy < 3548857.28002915 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 8.1 negative rho (up, down): 3.465E+01 0.000E+00 total cpu time spent up to now is 614.1 secs total energy = -1285.86317303 Ry Harris-Foulkes estimate = -1376.14925251 Ry estimated scf accuracy < 4245.83482399 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 7.0 negative rho (up, down): 1.693E+02 0.000E+00 total cpu time spent up to now is 642.8 secs total energy = -1582.42387925 Ry Harris-Foulkes estimate = -3849.33837903 Ry estimated scf accuracy < 4015696.51946123 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 8.0 negative rho (up, down): 1.917E+02 0.000E+00 total cpu time spent up to now is 673.0 secs total energy = -1757.50123888 Ry Harris-Foulkes estimate = -1678.90367131 Ry estimated scf accuracy < 3172034.32912353 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.5 negative rho (up, down): 2.015E+02 0.000E+00 total cpu time spent up to now is 702.2 secs total energy = 259.82916706 Ry Harris-Foulkes estimate = -1771.86724258 Ry estimated scf accuracy < 3316124.33258084 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.1 negative rho (up, down): 6.654E+01 0.000E+00 total cpu time spent up to now is 738.3 secs total energy = -3161.26075535 Ry Harris-Foulkes estimate = -2346.81804550 Ry estimated scf accuracy < 3623546.41069301 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.6 negative rho (up, down): 1.775E+02 0.000E+00 total cpu time spent up to now is 761.4 secs total energy = -2505.91858485 Ry Harris-Foulkes estimate = -3177.68209211 Ry estimated scf accuracy < 3849403.11852276 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 9.8 negative rho (up, down): 2.071E+02 0.000E+00 total cpu time spent up to now is 791.2 secs total energy = -2722.06075024 Ry Harris-Foulkes estimate = -2521.39673058 Ry estimated scf accuracy < 3668885.69335501 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.4 negative rho (up, down): 2.182E+02 0.000E+00 total cpu time spent up to now is 814.0 secs total energy = -2372.55826343 Ry Harris-Foulkes estimate = -2724.34388864 Ry estimated scf accuracy < 3737427.54178880 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.4 negative rho (up, down): 2.187E+02 0.000E+00 total cpu time spent up to now is 838.1 secs total energy = -2562.93536622 Ry Harris-Foulkes estimate = -2376.34490259 Ry estimated scf accuracy < 3633295.65825517 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.0 negative rho (up, down): 2.198E+02 0.000E+00 total cpu time spent up to now is 855.8 secs total energy = -3481.99952306 Ry Harris-Foulkes estimate = -2564.46215225 Ry estimated scf accuracy < 3695076.26902755 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 11.7 negative rho (up, down): 2.260E+02 0.000E+00 total cpu time spent up to now is 888.9 secs total energy = -2517.95971975 Ry Harris-Foulkes estimate = -3514.73720541 Ry estimated scf accuracy < 3922146.70896492 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.1 negative rho (up, down): 2.220E+02 0.000E+00 total cpu time spent up to now is 914.1 secs total energy = -2363.87375980 Ry Harris-Foulkes estimate = -2538.82529683 Ry estimated scf accuracy < 3688632.03889457 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 4.0 negative rho (up, down): 2.358E+02 0.000E+00 total cpu time spent up to now is 930.6 secs total energy = 11796.41977646 Ry Harris-Foulkes estimate = -2364.63523987 Ry estimated scf accuracy < 3637775.85529959 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 9.4 negative rho (up, down): 7.735E+01 0.000E+00 total cpu time spent up to now is 970.6 secs total energy = -5974.73237788 Ry Harris-Foulkes estimate = -15423.91453378 Ry estimated scf accuracy < 4312270.35802745 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.1 negative rho (up, down): 1.898E+02 0.000E+00 total cpu time spent up to now is 1008.7 secs total energy = -2303.47360360 Ry Harris-Foulkes estimate = -6077.17166750 Ry estimated scf accuracy < 4223792.74881658 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 7.1 negative rho (up, down): 2.099E+02 0.000E+00 total cpu time spent up to now is 1036.8 secs total energy = -2281.47820049 Ry Harris-Foulkes estimate = -2420.80227437 Ry estimated scf accuracy < 3646236.54195695 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 4.5 negative rho (up, down): 2.149E+02 0.000E+00 total cpu time spent up to now is 1057.5 secs total energy = -1317.23800884 Ry Harris-Foulkes estimate = -2282.68976671 Ry estimated scf accuracy < 3603220.00000601 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 8.8 negative rho (up, down): 9.892E+01 0.000E+00 total cpu time spent up to now is 1084.6 secs total energy = -1473.84478197 Ry Harris-Foulkes estimate = -1430.94436746 Ry estimated scf accuracy < 483505.36231484 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.3 negative rho (up, down): 1.125E+02 0.000E+00 total cpu time spent up to now is 1107.4 secs total energy = -1488.71860567 Ry Harris-Foulkes estimate = -1489.58251923 Ry estimated scf accuracy < 1423130.54786514 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.0 negative rho (up, down): 1.167E+02 0.000E+00 total cpu time spent up to now is 1120.5 secs total energy = -1482.50175048 Ry Harris-Foulkes estimate = -1489.00114038 Ry estimated scf accuracy < 1433956.46211324 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.0 negative rho (up, down): 1.146E+02 0.000E+00 total cpu time spent up to now is 1133.9 secs total energy = -1587.32271120 Ry Harris-Foulkes estimate = -1482.67125938 Ry estimated scf accuracy < 1352855.50076538 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.0 negative rho (up, down): 1.582E+02 0.000E+00 total cpu time spent up to now is 1156.6 secs total energy = -2453.03746355 Ry Harris-Foulkes estimate = -1612.55343031 Ry estimated scf accuracy < 2660490.27359990 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.1 negative rho (up, down): 2.010E+02 0.000E+00 total cpu time spent up to now is 1183.6 secs total energy = -1917.76135362 Ry Harris-Foulkes estimate = -2594.99779892 Ry estimated scf accuracy < 3699790.85185518 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.2 negative rho (up, down): 2.076E+02 0.000E+00 total cpu time spent up to now is 1208.0 secs total energy = -1762.29252267 Ry Harris-Foulkes estimate = -1929.91163623 Ry estimated scf accuracy < 3439820.99735865 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.4 negative rho (up, down): 2.051E+02 0.000E+00 total cpu time spent up to now is 1227.0 secs total energy = -1207.27925662 Ry Harris-Foulkes estimate = -1764.63563116 Ry estimated scf accuracy < 3280225.60507595 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 12.0 negative rho (up, down): 5.114E+01 0.000E+00 total cpu time spent up to now is 1255.9 secs total energy = -1371.08055491 Ry Harris-Foulkes estimate = -1383.01235335 Ry estimated scf accuracy < 37492.92326651 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.4 negative rho (up, down): 8.451E+00 0.000E+00 total cpu time spent up to now is 1278.9 secs total energy = -1398.93787204 Ry Harris-Foulkes estimate = -1384.15450540 Ry estimated scf accuracy < 142.86039639 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.1 negative rho (up, down): 1.320E+02 0.000E+00 total cpu time spent up to now is 1306.9 secs total energy = -1019.35969600 Ry Harris-Foulkes estimate = -1618.74409373 Ry estimated scf accuracy < 3061310.02348070 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.6 negative rho (up, down): 2.109E+01 0.000E+00 total cpu time spent up to now is 1335.0 secs total energy = -1496.78304366 Ry Harris-Foulkes estimate = -1413.65726883 Ry estimated scf accuracy < 6948.20672853 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.0 negative rho (up, down): 1.134E+02 0.000E+00 total cpu time spent up to now is 1361.2 secs total energy = -1568.58729521 Ry Harris-Foulkes estimate = -1850.17120655 Ry estimated scf accuracy < 3205125.46102267 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.4 negative rho (up, down): 1.524E+02 0.000E+00 total cpu time spent up to now is 1396.6 secs total energy = -1519.41778160 Ry Harris-Foulkes estimate = -1614.95027747 Ry estimated scf accuracy < 2443665.01703514 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.6 negative rho (up, down): 1.736E+02 0.000E+00 total cpu time spent up to now is 1424.6 secs total energy = -1383.67371668 Ry Harris-Foulkes estimate = -1540.76058108 Ry estimated scf accuracy < 2754540.54123567 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.4 negative rho (up, down): 1.024E+02 0.000E+00 total cpu time spent up to now is 1451.3 secs total energy = -1711.19152298 Ry Harris-Foulkes estimate = -1419.02545287 Ry estimated scf accuracy < 701341.97619431 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.7 negative rho (up, down): 1.782E+02 0.000E+00 total cpu time spent up to now is 1478.9 secs total energy = -1959.76845145 Ry Harris-Foulkes estimate = -1981.36680843 Ry estimated scf accuracy < 3477225.55049114 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 4.7 negative rho (up, down): 2.028E+02 0.000E+00 total cpu time spent up to now is 1502.2 secs total energy = -1753.98141521 Ry Harris-Foulkes estimate = -1965.11063266 Ry estimated scf accuracy < 3479131.62025938 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.2 negative rho (up, down): 2.056E+02 0.000E+00 total cpu time spent up to now is 1527.5 secs total energy = -1612.97069321 Ry Harris-Foulkes estimate = -1761.75556334 Ry estimated scf accuracy < 3314534.46775526 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.2 negative rho (up, down): 1.987E+02 0.000E+00 total cpu time spent up to now is 1551.4 secs total energy = -1140.20167405 Ry Harris-Foulkes estimate = -1618.73647596 Ry estimated scf accuracy < 3042356.86780831 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.0 negative rho (up, down): 3.876E+01 0.000E+00 total cpu time spent up to now is 1584.3 secs total energy = -1344.87974934 Ry Harris-Foulkes estimate = -1381.02729400 Ry estimated scf accuracy < 5874.63907290 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 9.2 negative rho (up, down): 1.767E+00 0.000E+00 total cpu time spent up to now is 1616.5 secs total energy = -1359.51413853 Ry Harris-Foulkes estimate = -1377.45430563 Ry estimated scf accuracy < 142.92589879 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.0 negative rho (up, down): 1.407E+02 0.000E+00 total cpu time spent up to now is 1641.7 secs total energy = -903.33372560 Ry Harris-Foulkes estimate = -1814.14768779 Ry estimated scf accuracy < 3384068.52598504 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.3 negative rho (up, down): 1.119E+01 0.000E+00 total cpu time spent up to now is 1678.0 secs total energy = -1302.87591695 Ry Harris-Foulkes estimate = -1373.38547508 Ry estimated scf accuracy < 12512.67837602 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.1 negative rho (up, down): 1.446E+02 0.000E+00 total cpu time spent up to now is 1705.3 secs total energy = -953.36097621 Ry Harris-Foulkes estimate = -1732.44171913 Ry estimated scf accuracy < 3315068.13550368 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 9.7 negative rho (up, down): 1.467E+01 0.000E+00 total cpu time spent up to now is 1737.2 secs total energy = -1348.66536696 Ry Harris-Foulkes estimate = -1369.03176176 Ry estimated scf accuracy < 4113.56829151 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.6 negative rho (up, down): 1.564E+00 0.000E+00 total cpu time spent up to now is 1762.7 secs total energy = -1377.38910518 Ry Harris-Foulkes estimate = -1365.52512065 Ry estimated scf accuracy < 9094.84465690 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.1 negative rho (up, down): 1.303E+02 0.000E+00 total cpu time spent up to now is 1787.6 secs total energy = -970.47242874 Ry Harris-Foulkes estimate = -1546.78398000 Ry estimated scf accuracy < 3021924.66440557 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 9.8 negative rho (up, down): 1.129E+01 0.000E+00 total cpu time spent up to now is 1819.4 secs total energy = -1337.22726023 Ry Harris-Foulkes estimate = -1369.97207859 Ry estimated scf accuracy < 5567.10165852 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.1 negative rho (up, down): 5.531E+01 0.000E+00 total cpu time spent up to now is 1846.0 secs total energy = -1167.47825798 Ry Harris-Foulkes estimate = -1408.90731634 Ry estimated scf accuracy < 765297.18558458 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.1 negative rho (up, down): 2.444E-01 0.000E+00 total cpu time spent up to now is 1872.1 secs total energy = -1270.22028707 Ry Harris-Foulkes estimate = -1372.24004526 Ry estimated scf accuracy < 28998.16784463 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.0 negative rho (up, down): 1.355E+02 0.000E+00 total cpu time spent up to now is 1900.0 secs total energy = -914.97478417 Ry Harris-Foulkes estimate = -1764.69074966 Ry estimated scf accuracy < 3339828.29906971 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.0 negative rho (up, down): 1.111E+01 0.000E+00 total cpu time spent up to now is 1933.2 secs total energy = -1329.48240647 Ry Harris-Foulkes estimate = -1370.61832035 Ry estimated scf accuracy < 8732.63067500 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.1 negative rho (up, down): 9.654E+01 0.000E+00 total cpu time spent up to now is 1960.3 secs total energy = -974.35241987 Ry Harris-Foulkes estimate = -1438.92515385 Ry estimated scf accuracy < 1702170.40918922 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 7.6 negative rho (up, down): 1.158E-02 0.000E+00 total cpu time spent up to now is 1988.3 secs total energy = -1279.84057600 Ry Harris-Foulkes estimate = -1389.65977465 Ry estimated scf accuracy < 227445.02917129 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.9 negative rho (up, down): 2.284E-02 0.000E+00 total cpu time spent up to now is 2015.4 secs total energy = -1378.90486285 Ry Harris-Foulkes estimate = -1358.27833017 Ry estimated scf accuracy < 4747.91143307 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.0 negative rho (up, down): 1.303E+02 0.000E+00 total cpu time spent up to now is 2038.1 secs total energy = -985.11120082 Ry Harris-Foulkes estimate = -1658.39041523 Ry estimated scf accuracy < 3192469.51670592 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.0 negative rho (up, down): 1.329E+01 0.000E+00 total cpu time spent up to now is 2072.2 secs total energy = -1347.65058726 Ry Harris-Foulkes estimate = -1368.64330777 Ry estimated scf accuracy < 1798.29813024 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.7 negative rho (up, down): 1.680E+01 0.000E+00 total cpu time spent up to now is 2096.8 secs total energy = -1285.11746041 Ry Harris-Foulkes estimate = -1379.14296624 Ry estimated scf accuracy < 162397.65631997 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 4.2 negative rho (up, down): 1.062E-02 0.000E+00 total cpu time spent up to now is 2117.8 secs total energy = -1325.67673640 Ry Harris-Foulkes estimate = -1367.52326226 Ry estimated scf accuracy < 30782.41346276 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.1 negative rho (up, down): 4.027E+00 0.000E+00 total cpu time spent up to now is 2141.9 secs total energy = -1504.28158299 Ry Harris-Foulkes estimate = -1373.07872608 Ry estimated scf accuracy < 108263.38759723 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.0 negative rho (up, down): 1.456E+02 0.000E+00 total cpu time spent up to now is 2165.2 secs total energy = -1068.32841097 Ry Harris-Foulkes estimate = -2007.46004623 Ry estimated scf accuracy < 3504309.90253288 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.1 negative rho (up, down): 2.262E+01 0.000E+00 total cpu time spent up to now is 2198.8 secs total energy = -1355.44219558 Ry Harris-Foulkes estimate = -1367.85756987 Ry estimated scf accuracy < 1378.21618829 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.7 negative rho (up, down): 2.916E-01 0.000E+00 total cpu time spent up to now is 2222.6 secs total energy = -1325.36488507 Ry Harris-Foulkes estimate = -1363.09872253 Ry estimated scf accuracy < 1970.57007171 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.0 negative rho (up, down): 1.411E+02 0.000E+00 total cpu time spent up to now is 2248.4 secs total energy = -1004.86305631 Ry Harris-Foulkes estimate = -2073.48074474 Ry estimated scf accuracy < 3530520.01380742 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 9.7 negative rho (up, down): 1.865E+01 0.000E+00 total cpu time spent up to now is 2284.4 secs total energy = -1355.73909217 Ry Harris-Foulkes estimate = -1367.61845238 Ry estimated scf accuracy < 2.40170884 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.5 negative rho (up, down): 4.884E-01 0.000E+00 total cpu time spent up to now is 2307.4 secs total energy = -1354.16359888 Ry Harris-Foulkes estimate = -1361.25230617 Ry estimated scf accuracy < 46.85267701 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.1 negative rho (up, down): 1.368E+02 0.000E+00 total cpu time spent up to now is 2332.8 secs total energy = -1008.63093274 Ry Harris-Foulkes estimate = -1749.94010831 Ry estimated scf accuracy < 3332732.95605210 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 9.7 negative rho (up, down): 1.659E+01 0.000E+00 total cpu time spent up to now is 2366.9 secs total energy = -1354.15730210 Ry Harris-Foulkes estimate = -1367.96654124 Ry estimated scf accuracy < 261.23752889 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.6 negative rho (up, down): 2.340E+00 0.000E+00 total cpu time spent up to now is 2391.2 secs total energy = -1404.25371927 Ry Harris-Foulkes estimate = -1364.86850916 Ry estimated scf accuracy < 13831.75742983 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.0 negative rho (up, down): 1.419E+02 0.000E+00 total cpu time spent up to now is 2414.2 secs total energy = -1141.71197447 Ry Harris-Foulkes estimate = -1853.56776356 Ry estimated scf accuracy < 3418607.30741047 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.1 negative rho (up, down): 2.590E+01 0.000E+00 total cpu time spent up to now is 2448.0 secs total energy = -1346.99829857 Ry Harris-Foulkes estimate = -1370.16024660 Ry estimated scf accuracy < 8289.30980837 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.4 negative rho (up, down): 4.308E-02 0.000E+00 total cpu time spent up to now is 2472.8 secs total energy = -1284.50097374 Ry Harris-Foulkes estimate = -1369.39737820 Ry estimated scf accuracy < 28239.29291205 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.1 negative rho (up, down): 1.310E+02 0.000E+00 total cpu time spent up to now is 2499.5 secs total energy = -831.55269784 Ry Harris-Foulkes estimate = -1707.62696289 Ry estimated scf accuracy < 3222164.87155912 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 9.7 negative rho (up, down): 2.455E+00 0.000E+00 total cpu time spent up to now is 2533.9 secs total energy = -1177.87717477 Ry Harris-Foulkes estimate = -1379.41591637 Ry estimated scf accuracy < 71757.82432813 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 6.0 negative rho (up, down): 1.449E+02 0.000E+00 total cpu time spent up to now is 2561.6 secs total energy = -1149.84451745 Ry Harris-Foulkes estimate = -2051.02257418 Ry estimated scf accuracy < 3524544.60854744 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 10.1 negative rho (up, down): 2.846E+01 0.000E+00 total cpu time spent up to now is 2595.9 secs total energy = -1350.86292424 Ry Harris-Foulkes estimate = -1371.09843569 Ry estimated scf accuracy < 13077.55384248 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file ZrTc2.save init_run : 11.87s CPU 7.43s WALL ( 1 calls) electrons : 3345.40s CPU 2587.27s WALL ( 1 calls) Called by init_run: wfcinit : 10.33s CPU 6.52s WALL ( 1 calls) potinit : 0.26s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 2906.73s CPU 2356.88s WALL ( 101 calls) sum_band : 387.64s CPU 202.55s WALL ( 101 calls) v_of_rho : 2.76s CPU 1.46s WALL ( 101 calls) v_h : 0.54s CPU 0.27s WALL ( 101 calls) v_xc : 2.22s CPU 1.19s WALL ( 101 calls) newd : 44.70s CPU 24.40s WALL ( 101 calls) mix_rho : 1.90s CPU 0.99s WALL ( 101 calls) Called by c_bands: init_us_2 : 2.70s CPU 1.38s WALL ( 2842 calls) cegterg : 2865.74s CPU 2335.62s WALL ( 1414 calls) Called by sum_band: sum_band:bec : 47.06s CPU 23.81s WALL ( 1414 calls) addusdens : 9.72s CPU 6.62s WALL ( 101 calls) Called by *egterg: h_psi : 1750.29s CPU 1276.08s WALL ( 10407 calls) s_psi : 120.78s CPU 102.00s WALL ( 10407 calls) g_psi : 1.67s CPU 1.59s WALL ( 8979 calls) cdiaghg : 701.03s CPU 685.58s WALL ( 10379 calls) cegterg:over : 116.45s CPU 116.21s WALL ( 8979 calls) cegterg:upda : 76.90s CPU 70.38s WALL ( 8979 calls) cegterg:last : 48.36s CPU 48.27s WALL ( 2481 calls) cdiaghg:chol : 29.98s CPU 29.90s WALL ( 10379 calls) cdiaghg:inve : 25.35s CPU 25.03s WALL ( 10379 calls) cdiaghg:para : 52.96s CPU 52.89s WALL ( 20758 calls) Called by h_psi: h_psi:vloc : 1524.99s CPU 1094.25s WALL ( 10407 calls) h_psi:vnl : 222.85s CPU 179.91s WALL ( 10407 calls) add_vuspsi : 118.05s CPU 94.28s WALL ( 10407 calls) General routines calbec : 149.58s CPU 108.55s WALL ( 11821 calls) fft : 7.09s CPU 3.74s WALL ( 3133 calls) ffts : 1.01s CPU 0.52s WALL ( 808 calls) fftw : 1732.16s CPU 1187.45s WALL ( 4624812 calls) interpolate : 2.57s CPU 1.34s WALL ( 808 calls) davcio : 0.01s CPU 0.13s WALL ( 32 calls) Parallel routines fft_scatter : 1097.18s CPU 838.90s WALL ( 4628753 calls) PWSCF : 55m58.71s CPU 43m16.55s WALL This run was terminated on: 8: 5:27 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=