Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:12 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 28 14 4 3656 1386 216 Max 29 15 6 3672 1421 237 Sum 2031 1063 311 263925 100939 15979 bravais-lattice index = 14 lattice parameter (alat) = 5.8430 a.u. unit-cell volume = 1647.9006 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 5.843033 celldm(2)= 1.663001 celldm(3)= 4.967335 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 1.663001 0.000000 ) a(3) = ( 0.000000 0.000000 4.967335 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.601322 -0.000000 ) b(3) = ( 0.000000 0.000000 0.201315 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8315006 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.4836675 ) 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 ) ( 0.8315006 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.4836675 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8315006 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.4836675 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8315006 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.4836675 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.0671051), wk = 0.0111111 k( 3) = ( 0.0000000 0.1002204 -0.0000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1002204 0.0671051), wk = 0.0222222 k( 5) = ( 0.0000000 0.2004408 -0.0000000), wk = 0.0111111 k( 6) = ( 0.0000000 0.2004408 0.0671051), wk = 0.0222222 k( 7) = ( 0.0000000 -0.3006612 0.0000000), wk = 0.0055556 k( 8) = ( 0.0000000 -0.3006612 0.0671051), wk = 0.0111111 k( 9) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0111111 k( 10) = ( 0.1000000 -0.0000000 0.0671051), wk = 0.0222222 k( 11) = ( 0.1000000 0.1002204 -0.0000000), wk = 0.0222222 k( 12) = ( 0.1000000 0.1002204 0.0671051), wk = 0.0444444 k( 13) = ( 0.1000000 0.2004408 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1000000 0.2004408 0.0671051), wk = 0.0444444 k( 15) = ( 0.1000000 -0.3006612 0.0000000), wk = 0.0111111 k( 16) = ( 0.1000000 -0.3006612 0.0671051), wk = 0.0222222 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0111111 k( 18) = ( 0.2000000 -0.0000000 0.0671051), wk = 0.0222222 k( 19) = ( 0.2000000 0.1002204 -0.0000000), wk = 0.0222222 k( 20) = ( 0.2000000 0.1002204 0.0671051), wk = 0.0444444 k( 21) = ( 0.2000000 0.2004408 -0.0000000), wk = 0.0222222 k( 22) = ( 0.2000000 0.2004408 0.0671051), wk = 0.0444444 k( 23) = ( 0.2000000 -0.3006612 0.0000000), wk = 0.0111111 k( 24) = ( 0.2000000 -0.3006612 0.0671051), wk = 0.0222222 k( 25) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0111111 k( 26) = ( 0.3000000 -0.0000000 0.0671051), wk = 0.0222222 k( 27) = ( 0.3000000 0.1002204 -0.0000000), wk = 0.0222222 k( 28) = ( 0.3000000 0.1002204 0.0671051), wk = 0.0444444 k( 29) = ( 0.3000000 0.2004408 -0.0000000), wk = 0.0222222 k( 30) = ( 0.3000000 0.2004408 0.0671051), wk = 0.0444444 k( 31) = ( 0.3000000 -0.3006612 0.0000000), wk = 0.0111111 k( 32) = ( 0.3000000 -0.3006612 0.0671051), wk = 0.0222222 k( 33) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0111111 k( 34) = ( 0.4000000 -0.0000000 0.0671051), wk = 0.0222222 k( 35) = ( 0.4000000 0.1002204 -0.0000000), wk = 0.0222222 k( 36) = ( 0.4000000 0.1002204 0.0671051), wk = 0.0444444 k( 37) = ( 0.4000000 0.2004408 -0.0000000), wk = 0.0222222 k( 38) = ( 0.4000000 0.2004408 0.0671051), wk = 0.0444444 k( 39) = ( 0.4000000 -0.3006612 -0.0000000), wk = 0.0111111 k( 40) = ( 0.4000000 -0.3006612 0.0671051), wk = 0.0222222 k( 41) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 42) = ( -0.5000000 0.0000000 0.0671051), wk = 0.0111111 k( 43) = ( -0.5000000 0.1002204 0.0000000), wk = 0.0111111 k( 44) = ( -0.5000000 0.1002204 0.0671051), wk = 0.0222222 k( 45) = ( -0.5000000 0.2004408 0.0000000), wk = 0.0111111 k( 46) = ( -0.5000000 0.2004408 0.0671051), wk = 0.0222222 k( 47) = ( -0.5000000 -0.3006612 0.0000000), wk = 0.0055556 k( 48) = ( -0.5000000 -0.3006612 0.0671051), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0111111 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0222222 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0111111 k( 9) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0111111 k( 10) = ( 0.1000000 0.0000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.1000000 0.1666667 0.0000000), wk = 0.0222222 k( 12) = ( 0.1000000 0.1666667 0.3333333), wk = 0.0444444 k( 13) = ( 0.1000000 0.3333333 0.0000000), wk = 0.0222222 k( 14) = ( 0.1000000 0.3333333 0.3333333), wk = 0.0444444 k( 15) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0111111 k( 16) = ( 0.1000000 -0.5000000 0.3333333), wk = 0.0222222 k( 17) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0111111 k( 18) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0222222 k( 19) = ( 0.2000000 0.1666667 0.0000000), wk = 0.0222222 k( 20) = ( 0.2000000 0.1666667 0.3333333), wk = 0.0444444 k( 21) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0222222 k( 22) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 23) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0111111 k( 24) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0222222 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0111111 k( 26) = ( 0.3000000 0.0000000 0.3333333), wk = 0.0222222 k( 27) = ( 0.3000000 0.1666667 -0.0000000), wk = 0.0222222 k( 28) = ( 0.3000000 0.1666667 0.3333333), wk = 0.0444444 k( 29) = ( 0.3000000 0.3333333 0.0000000), wk = 0.0222222 k( 30) = ( 0.3000000 0.3333333 0.3333333), wk = 0.0444444 k( 31) = ( 0.3000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3000000 -0.5000000 0.3333333), wk = 0.0222222 k( 33) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0111111 k( 34) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0222222 k( 35) = ( 0.4000000 0.1666667 0.0000000), wk = 0.0222222 k( 36) = ( 0.4000000 0.1666667 0.3333333), wk = 0.0444444 k( 37) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0222222 k( 38) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 39) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 40) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0222222 k( 41) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0055556 k( 42) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0111111 k( 43) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0111111 k( 44) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0222222 k( 45) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 46) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0222222 k( 47) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 48) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0111111 Dense grid: 263925 G-vectors FFT dimensions: ( 40, 72, 200) Smooth grid: 100939 G-vectors FFT dimensions: ( 30, 48, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 376, 144) NL pseudopotentials 1.56 Mb ( 188, 544) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3665) G-vector shells 0.01 Mb ( 1847) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.30 Mb ( 376, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.39 Mb ( 544, 2, 144) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 119.99553, renormalised to 120.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 32.3 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 1.308E-02 0.000E+00 total cpu time spent up to now is 90.0 secs total energy = -824.43419689 Ry Harris-Foulkes estimate = -825.68272880 Ry estimated scf accuracy < 1.85428524 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 1.000E+02 0.000E+00 total cpu time spent up to now is 175.7 secs total energy = -994.29245539 Ry Harris-Foulkes estimate = -1206.78266101 Ry estimated scf accuracy < 2306594.52258691 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.4 negative rho (up, down): 1.343E+02 0.000E+00 total cpu time spent up to now is 256.5 secs total energy = -1145.18754602 Ry Harris-Foulkes estimate = -1025.73642962 Ry estimated scf accuracy < 2121838.33776928 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.1 negative rho (up, down): 1.512E+02 0.000E+00 total cpu time spent up to now is 321.1 secs total energy = -1143.50110237 Ry Harris-Foulkes estimate = -1154.16751126 Ry estimated scf accuracy < 2259254.90836558 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.5 negative rho (up, down): 1.505E+02 0.000E+00 total cpu time spent up to now is 405.4 secs total energy = -1113.81156227 Ry Harris-Foulkes estimate = -1288.01570766 Ry estimated scf accuracy < 2328642.85291367 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.1 negative rho (up, down): 1.550E+02 0.000E+00 total cpu time spent up to now is 469.4 secs total energy = -1152.87114884 Ry Harris-Foulkes estimate = -1119.31596285 Ry estimated scf accuracy < 2215086.82569078 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.0 negative rho (up, down): 1.566E+02 0.000E+00 total cpu time spent up to now is 516.6 secs total energy = -1166.52340969 Ry Harris-Foulkes estimate = -1165.58236882 Ry estimated scf accuracy < 2256385.24865230 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.0 negative rho (up, down): 1.530E+02 0.000E+00 total cpu time spent up to now is 580.9 secs total energy = -1241.66703202 Ry Harris-Foulkes estimate = -1333.78332912 Ry estimated scf accuracy < 2354283.86439702 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.0 negative rho (up, down): 1.550E+02 0.000E+00 total cpu time spent up to now is 658.3 secs total energy = -1158.69596166 Ry Harris-Foulkes estimate = -1460.32619793 Ry estimated scf accuracy < 2400809.55273876 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.0 negative rho (up, down): 1.744E+02 0.000E+00 total cpu time spent up to now is 718.8 secs total energy = 2100.54026307 Ry Harris-Foulkes estimate = -1163.89736447 Ry estimated scf accuracy < 2255599.82759644 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 9.0 negative rho (up, down): 7.476E+01 0.000E+00 total cpu time spent up to now is 859.1 secs total energy = -1200.55955528 Ry Harris-Foulkes estimate = -4165.51465815 Ry estimated scf accuracy < 2789986.07872442 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.3 negative rho (up, down): 1.281E+02 0.000E+00 total cpu time spent up to now is 985.6 secs total energy = -1415.85532789 Ry Harris-Foulkes estimate = -1400.35937058 Ry estimated scf accuracy < 2141312.44611782 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.7 negative rho (up, down): 1.481E+02 0.000E+00 total cpu time spent up to now is 1088.8 secs total energy = -853.88324862 Ry Harris-Foulkes estimate = -1546.42517108 Ry estimated scf accuracy < 2320753.75168302 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.8 negative rho (up, down): 1.066E+02 0.000E+00 total cpu time spent up to now is 1224.9 secs total energy = -573.26659656 Ry Harris-Foulkes estimate = -1061.35773323 Ry estimated scf accuracy < 968455.63798706 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.6 negative rho (up, down): 4.145E+01 0.000E+00 total cpu time spent up to now is 1331.7 secs total energy = -727.83454987 Ry Harris-Foulkes estimate = -910.60497263 Ry estimated scf accuracy < 755761.14088024 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.9 negative rho (up, down): 2.577E+01 0.000E+00 total cpu time spent up to now is 1424.9 secs total energy = -905.02048049 Ry Harris-Foulkes estimate = -870.83911153 Ry estimated scf accuracy < 237225.24101654 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 1.053E+02 0.000E+00 total cpu time spent up to now is 1513.7 secs total energy = -961.53884918 Ry Harris-Foulkes estimate = -1023.29085017 Ry estimated scf accuracy < 1966972.86052424 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.1 negative rho (up, down): 1.290E+02 0.000E+00 total cpu time spent up to now is 1597.6 secs total energy = -569.49106788 Ry Harris-Foulkes estimate = -1344.60217618 Ry estimated scf accuracy < 2357932.61372416 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.5 negative rho (up, down): 1.786E+01 0.000E+00 total cpu time spent up to now is 1685.4 secs total energy = -823.23190820 Ry Harris-Foulkes estimate = -845.55693385 Ry estimated scf accuracy < 3006.73160789 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 7.265E+01 0.000E+00 total cpu time spent up to now is 1778.1 secs total energy = -796.49125705 Ry Harris-Foulkes estimate = -886.40349188 Ry estimated scf accuracy < 1085853.62802236 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.1 negative rho (up, down): 1.957E+01 0.000E+00 total cpu time spent up to now is 1857.0 secs total energy = -817.44072314 Ry Harris-Foulkes estimate = -847.19016919 Ry estimated scf accuracy < 44527.85010929 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.0 negative rho (up, down): 1.023E+00 0.000E+00 total cpu time spent up to now is 1934.3 secs total energy = -823.04579017 Ry Harris-Foulkes estimate = -834.02383166 Ry estimated scf accuracy < 2390.45187529 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.1 negative rho (up, down): 8.243E-01 0.000E+00 total cpu time spent up to now is 1999.8 secs total energy = -810.46997685 Ry Harris-Foulkes estimate = -825.10277446 Ry estimated scf accuracy < 5264.31646295 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 8.452E+01 0.000E+00 total cpu time spent up to now is 2084.9 secs total energy = -1120.46725758 Ry Harris-Foulkes estimate = -948.24363931 Ry estimated scf accuracy < 1656120.79840757 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.1 negative rho (up, down): 1.303E+02 0.000E+00 total cpu time spent up to now is 2168.1 secs total energy = -1050.51589059 Ry Harris-Foulkes estimate = -1389.98734767 Ry estimated scf accuracy < 2370021.25928519 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.5 negative rho (up, down): 1.447E+02 0.000E+00 total cpu time spent up to now is 2252.8 secs total energy = -927.92531453 Ry Harris-Foulkes estimate = -1178.46603160 Ry estimated scf accuracy < 2262929.74736111 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.7 negative rho (up, down): 1.386E+02 0.000E+00 total cpu time spent up to now is 2336.2 secs total energy = -1108.82651592 Ry Harris-Foulkes estimate = -967.56183967 Ry estimated scf accuracy < 1939510.61625322 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.4 negative rho (up, down): 1.477E+02 0.000E+00 total cpu time spent up to now is 2414.2 secs total energy = -1050.90360424 Ry Harris-Foulkes estimate = -1146.42774053 Ry estimated scf accuracy < 2248775.35774740 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.2 negative rho (up, down): 1.516E+02 0.000E+00 total cpu time spent up to now is 2492.7 secs total energy = -1105.35243392 Ry Harris-Foulkes estimate = -1079.57396211 Ry estimated scf accuracy < 2173968.70991105 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.0 negative rho (up, down): 1.479E+02 0.000E+00 total cpu time spent up to now is 2566.1 secs total energy = -1469.66841846 Ry Harris-Foulkes estimate = -1287.22159718 Ry estimated scf accuracy < 2330700.13218601 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.1 negative rho (up, down): 1.599E+02 0.000E+00 total cpu time spent up to now is 2639.9 secs total energy = -1289.16745455 Ry Harris-Foulkes estimate = -1549.39395957 Ry estimated scf accuracy < 2430309.21158557 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.0 negative rho (up, down): 1.759E+02 0.000E+00 total cpu time spent up to now is 2702.5 secs total energy = -61.47393685 Ry Harris-Foulkes estimate = -1385.49435224 Ry estimated scf accuracy < 2374058.05509833 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.7 negative rho (up, down): 5.540E+01 0.000E+00 total cpu time spent up to now is 2828.6 secs total energy = -929.18012617 Ry Harris-Foulkes estimate = -1617.34841928 Ry estimated scf accuracy < 844803.94417105 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 7.6 negative rho (up, down): 1.036E+02 0.000E+00 total cpu time spent up to now is 2944.0 secs total energy = -973.44739441 Ry Harris-Foulkes estimate = -1183.27031182 Ry estimated scf accuracy < 1964980.79380581 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.0 negative rho (up, down): 1.254E+02 0.000E+00 total cpu time spent up to now is 3047.9 secs total energy = -1089.63186939 Ry Harris-Foulkes estimate = -1059.67100299 Ry estimated scf accuracy < 1616470.84796508 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.1 negative rho (up, down): 1.437E+02 0.000E+00 total cpu time spent up to now is 3139.3 secs total energy = -929.09217447 Ry Harris-Foulkes estimate = -1142.73056505 Ry estimated scf accuracy < 2172727.43777181 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.4 negative rho (up, down): 1.217E+02 0.000E+00 total cpu time spent up to now is 3220.7 secs total energy = -1230.57506000 Ry Harris-Foulkes estimate = -982.46771127 Ry estimated scf accuracy < 1220074.20084474 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.2 negative rho (up, down): 1.483E+02 0.000E+00 total cpu time spent up to now is 3303.3 secs total energy = -1171.21772200 Ry Harris-Foulkes estimate = -1356.47401667 Ry estimated scf accuracy < 2368270.23035306 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.0 negative rho (up, down): 1.543E+02 0.000E+00 total cpu time spent up to now is 3365.7 secs total energy = -1288.83556109 Ry Harris-Foulkes estimate = -1217.66844561 Ry estimated scf accuracy < 2298842.50118637 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.4 negative rho (up, down): 1.601E+02 0.000E+00 total cpu time spent up to now is 3443.0 secs total energy = -1215.32746271 Ry Harris-Foulkes estimate = -1363.43021468 Ry estimated scf accuracy < 2356384.56484853 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.5 negative rho (up, down): 1.699E+02 0.000E+00 total cpu time spent up to now is 3521.0 secs total energy = -996.64507672 Ry Harris-Foulkes estimate = -1243.55762634 Ry estimated scf accuracy < 2259723.39881726 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.4 negative rho (up, down): 1.448E+02 0.000E+00 total cpu time spent up to now is 3626.9 secs total energy = -1068.42984335 Ry Harris-Foulkes estimate = -1531.09873483 Ry estimated scf accuracy < 1272645.47728698 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.2 negative rho (up, down): 1.372E+02 0.000E+00 total cpu time spent up to now is 3720.3 secs total energy = -862.96841536 Ry Harris-Foulkes estimate = -1372.82963371 Ry estimated scf accuracy < 1452288.72291301 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 7.3 negative rho (up, down): 1.331E+02 0.000E+00 total cpu time spent up to now is 3824.6 secs total energy = -810.24573643 Ry Harris-Foulkes estimate = -1107.83576458 Ry estimated scf accuracy < 1129891.10608462 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.3 negative rho (up, down): 1.167E+02 0.000E+00 total cpu time spent up to now is 3928.9 secs total energy = -708.68405631 Ry Harris-Foulkes estimate = -1113.08819424 Ry estimated scf accuracy < 315144.61302008 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.8 negative rho (up, down): 9.958E+01 0.000E+00 total cpu time spent up to now is 4035.1 secs total energy = 448.62056447 Ry Harris-Foulkes estimate = -925.37802772 Ry estimated scf accuracy < 742338.20315170 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 13.2 negative rho (up, down): 1.084E+02 0.000E+00 total cpu time spent up to now is 4207.6 secs total energy = -1029.85832978 Ry Harris-Foulkes estimate = -3932.28565280 Ry estimated scf accuracy < 1846725.17661815 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.7 negative rho (up, down): 1.310E+02 0.000E+00 total cpu time spent up to now is 4345.0 secs total energy = -1707.86528069 Ry Harris-Foulkes estimate = -1375.48672242 Ry estimated scf accuracy < 2000785.97510880 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 1.531E+02 0.000E+00 total cpu time spent up to now is 4432.0 secs total energy = -1602.88297204 Ry Harris-Foulkes estimate = -1769.27765148 Ry estimated scf accuracy < 2439374.82217318 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.1 negative rho (up, down): 1.621E+02 0.000E+00 total cpu time spent up to now is 4522.8 secs total energy = -1331.86516568 Ry Harris-Foulkes estimate = -1607.81081971 Ry estimated scf accuracy < 2361453.39417156 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.1 negative rho (up, down): 1.598E+02 0.000E+00 total cpu time spent up to now is 4624.0 secs total energy = -1466.71342496 Ry Harris-Foulkes estimate = -1384.70024985 Ry estimated scf accuracy < 2232157.59362309 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.9 negative rho (up, down): 1.629E+02 0.000E+00 total cpu time spent up to now is 4706.9 secs total energy = -1323.58039222 Ry Harris-Foulkes estimate = -1491.47123401 Ry estimated scf accuracy < 2381906.92189234 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.7 negative rho (up, down): 1.627E+02 0.000E+00 total cpu time spent up to now is 4801.6 secs total energy = -1517.76288848 Ry Harris-Foulkes estimate = -1345.89618309 Ry estimated scf accuracy < 2283327.18994046 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.4 negative rho (up, down): 1.622E+02 0.000E+00 total cpu time spent up to now is 4901.6 secs total energy = -1722.91161248 Ry Harris-Foulkes estimate = -1572.19418367 Ry estimated scf accuracy < 2375957.51584655 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.6 negative rho (up, down): 2.391E+02 0.000E+00 total cpu time spent up to now is 4990.9 secs total energy = -569.41215585 Ry Harris-Foulkes estimate = -1744.42210435 Ry estimated scf accuracy < 2488735.17751897 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 14.7 negative rho (up, down): 1.872E+02 0.000E+00 total cpu time spent up to now is 5166.3 secs total energy = -2994.09675902 Ry Harris-Foulkes estimate = -6190.56308140 Ry estimated scf accuracy < 2468846.69395431 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.9 negative rho (up, down): 1.706E+02 0.000E+00 total cpu time spent up to now is 5295.4 secs total energy = 308.28935422 Ry Harris-Foulkes estimate = -3126.34138088 Ry estimated scf accuracy < 2088049.68534542 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.2 negative rho (up, down): 7.156E+01 0.000E+00 total cpu time spent up to now is 5428.6 secs total energy = -1000.69760576 Ry Harris-Foulkes estimate = -1784.52712843 Ry estimated scf accuracy < 976010.71633216 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.1 negative rho (up, down): 1.182E+02 0.000E+00 total cpu time spent up to now is 5548.1 secs total energy = -1994.33325009 Ry Harris-Foulkes estimate = -1703.62257260 Ry estimated scf accuracy < 2400102.79259074 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 1.549E+02 0.000E+00 total cpu time spent up to now is 5643.9 secs total energy = -2425.66831212 Ry Harris-Foulkes estimate = -2039.76519513 Ry estimated scf accuracy < 2554229.09247191 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 1.752E+02 0.000E+00 total cpu time spent up to now is 5731.8 secs total energy = -2299.29624584 Ry Harris-Foulkes estimate = -2456.84188578 Ry estimated scf accuracy < 2648124.20922117 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.5 negative rho (up, down): 1.802E+02 0.000E+00 total cpu time spent up to now is 5834.9 secs total energy = -1486.74260539 Ry Harris-Foulkes estimate = -2448.96010025 Ry estimated scf accuracy < 2503489.26913069 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.6 negative rho (up, down): 1.696E+02 0.000E+00 total cpu time spent up to now is 5953.8 secs total energy = -698.85794513 Ry Harris-Foulkes estimate = -2117.77301935 Ry estimated scf accuracy < 2467281.93760717 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.6 negative rho (up, down): 1.217E+02 0.000E+00 total cpu time spent up to now is 6098.5 secs total energy = -822.73783345 Ry Harris-Foulkes estimate = -1191.08025191 Ry estimated scf accuracy < 308485.07509744 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.1 negative rho (up, down): 1.268E+02 0.000E+00 total cpu time spent up to now is 6197.4 secs total energy = -137.41217601 Ry Harris-Foulkes estimate = -1175.82524699 Ry estimated scf accuracy < 1571543.37479448 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.4 negative rho (up, down): 1.127E+02 0.000E+00 total cpu time spent up to now is 6298.7 secs total energy = -1992.80830838 Ry Harris-Foulkes estimate = -1873.08789743 Ry estimated scf accuracy < 2514334.69355893 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.4 negative rho (up, down): 1.385E+02 0.000E+00 total cpu time spent up to now is 6388.7 secs total energy = -941.30670267 Ry Harris-Foulkes estimate = -2465.14100183 Ry estimated scf accuracy < 2657094.19276395 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 7.4 negative rho (up, down): 1.332E+02 0.000E+00 total cpu time spent up to now is 6499.8 secs total energy = -1050.40545898 Ry Harris-Foulkes estimate = -1287.20688167 Ry estimated scf accuracy < 1949814.93058618 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.5 negative rho (up, down): 1.370E+02 0.000E+00 total cpu time spent up to now is 6600.4 secs total energy = -1058.91499855 Ry Harris-Foulkes estimate = -1136.25065346 Ry estimated scf accuracy < 2101969.96793298 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 1.399E+02 0.000E+00 total cpu time spent up to now is 6694.1 secs total energy = -1102.78303227 Ry Harris-Foulkes estimate = -1119.10514856 Ry estimated scf accuracy < 2134900.03773619 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.4 negative rho (up, down): 1.478E+02 0.000E+00 total cpu time spent up to now is 6775.6 secs total energy = -1024.67297489 Ry Harris-Foulkes estimate = -1147.72205082 Ry estimated scf accuracy < 2200532.62975563 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.3 negative rho (up, down): 1.413E+02 0.000E+00 total cpu time spent up to now is 6872.8 secs total energy = -430.78446193 Ry Harris-Foulkes estimate = -1054.03907768 Ry estimated scf accuracy < 1900127.42548869 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.6 negative rho (up, down): 3.840E+01 0.000E+00 total cpu time spent up to now is 6977.9 secs total energy = -1108.87197766 Ry Harris-Foulkes estimate = -946.51581995 Ry estimated scf accuracy < 756154.64609455 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.9 negative rho (up, down): 1.136E+02 0.000E+00 total cpu time spent up to now is 7062.6 secs total energy = -1594.27759247 Ry Harris-Foulkes estimate = -1335.54213554 Ry estimated scf accuracy < 2346030.24661541 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.9 negative rho (up, down): 1.501E+02 0.000E+00 total cpu time spent up to now is 7157.6 secs total energy = -1441.82419738 Ry Harris-Foulkes estimate = -1628.95115870 Ry estimated scf accuracy < 2456708.79025056 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.2 negative rho (up, down): 1.500E+02 0.000E+00 total cpu time spent up to now is 7238.2 secs total energy = -1516.19960513 Ry Harris-Foulkes estimate = -1717.57194573 Ry estimated scf accuracy < 2478264.37852114 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.5 negative rho (up, down): 1.604E+02 0.000E+00 total cpu time spent up to now is 7317.8 secs total energy = -1291.78156001 Ry Harris-Foulkes estimate = -1602.08821356 Ry estimated scf accuracy < 2454966.58851907 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.0 negative rho (up, down): 1.603E+02 0.000E+00 total cpu time spent up to now is 7396.4 secs total energy = -1185.74925612 Ry Harris-Foulkes estimate = -1302.38356055 Ry estimated scf accuracy < 2343927.16985163 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.3 negative rho (up, down): 1.563E+02 0.000E+00 total cpu time spent up to now is 7463.6 secs total energy = -1212.16563188 Ry Harris-Foulkes estimate = -1234.81229933 Ry estimated scf accuracy < 2291789.59728631 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.0 negative rho (up, down): 1.567E+02 0.000E+00 total cpu time spent up to now is 7530.3 secs total energy = -788.74030570 Ry Harris-Foulkes estimate = -1251.68774911 Ry estimated scf accuracy < 2305083.95155528 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 1.087E+02 0.000E+00 total cpu time spent up to now is 7618.6 secs total energy = -851.75854749 Ry Harris-Foulkes estimate = -927.71290306 Ry estimated scf accuracy < 1077656.51056427 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 9.8 negative rho (up, down): 1.587E+02 0.000E+00 total cpu time spent up to now is 7781.8 secs total energy = -2749.78923433 Ry Harris-Foulkes estimate = -1784.35287012 Ry estimated scf accuracy < 2312527.61066022 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 7.9 negative rho (up, down): 1.845E+02 0.000E+00 total cpu time spent up to now is 7912.7 secs total energy = -888.85609203 Ry Harris-Foulkes estimate = -2988.57847702 Ry estimated scf accuracy < 2390320.23830623 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.3 negative rho (up, down): 1.337E+02 0.000E+00 total cpu time spent up to now is 8055.3 secs total energy = -1060.40530117 Ry Harris-Foulkes estimate = -1560.44030444 Ry estimated scf accuracy < 313796.02860337 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.2 negative rho (up, down): 1.600E+02 0.000E+00 total cpu time spent up to now is 8161.1 secs total energy = -406.36978184 Ry Harris-Foulkes estimate = -1476.35457375 Ry estimated scf accuracy < 2282669.95876094 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 6.2 negative rho (up, down): 8.368E+01 0.000E+00 total cpu time spent up to now is 8268.5 secs total energy = -678.42448968 Ry Harris-Foulkes estimate = -1164.97885671 Ry estimated scf accuracy < 470518.03364431 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.2 negative rho (up, down): 8.918E+01 0.000E+00 total cpu time spent up to now is 8368.4 secs total energy = -1012.88834193 Ry Harris-Foulkes estimate = -905.99255339 Ry estimated scf accuracy < 641779.79132573 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.4 negative rho (up, down): 1.063E+02 0.000E+00 total cpu time spent up to now is 8463.1 secs total energy = -970.12648132 Ry Harris-Foulkes estimate = -1046.04202668 Ry estimated scf accuracy < 1243569.23134456 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 1.289E+02 0.000E+00 total cpu time spent up to now is 8563.1 secs total energy = -853.22775861 Ry Harris-Foulkes estimate = -1007.73147555 Ry estimated scf accuracy < 1969960.88637929 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.1 negative rho (up, down): 1.086E+02 0.000E+00 total cpu time spent up to now is 8654.0 secs total energy = 117.80901522 Ry Harris-Foulkes estimate = -966.44121477 Ry estimated scf accuracy < 1207899.90901233 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.4 negative rho (up, down): 5.966E+01 0.000E+00 total cpu time spent up to now is 8810.1 secs total energy = -1732.96285783 Ry Harris-Foulkes estimate = -1729.22054029 Ry estimated scf accuracy < 2296659.87319725 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 7.3 negative rho (up, down): 1.339E+02 0.000E+00 total cpu time spent up to now is 8934.2 secs total energy = -1452.62698228 Ry Harris-Foulkes estimate = -1800.36680643 Ry estimated scf accuracy < 2494843.44433533 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.6 negative rho (up, down): 1.523E+02 0.000E+00 total cpu time spent up to now is 9036.8 secs total energy = -1004.57583154 Ry Harris-Foulkes estimate = -1519.18683446 Ry estimated scf accuracy < 2424006.11743509 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.9 negative rho (up, down): 1.372E+02 0.000E+00 total cpu time spent up to now is 9138.4 secs total energy = -1524.97643798 Ry Harris-Foulkes estimate = -1060.39306307 Ry estimated scf accuracy < 1805011.34099025 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 negative rho (up, down): 1.532E+02 0.000E+00 total cpu time spent up to now is 9248.9 secs total energy = -1521.67577349 Ry Harris-Foulkes estimate = -1844.75405513 Ry estimated scf accuracy < 2507054.26885704 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.5 negative rho (up, down): 1.604E+02 0.000E+00 total cpu time spent up to now is 9342.3 secs total energy = -1610.97463837 Ry Harris-Foulkes estimate = -1539.62169176 Ry estimated scf accuracy < 2407830.46481606 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.3 negative rho (up, down): 1.636E+02 0.000E+00 total cpu time spent up to now is 9410.4 secs total energy = -1642.02031632 Ry Harris-Foulkes estimate = -1615.43797343 Ry estimated scf accuracy < 2436341.94116538 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.0 negative rho (up, down): 1.658E+02 0.000E+00 total cpu time spent up to now is 9460.8 secs total energy = -1870.66791644 Ry Harris-Foulkes estimate = -1643.15746804 Ry estimated scf accuracy < 2446659.36454155 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.5 negative rho (up, down): 2.312E+02 0.000E+00 total cpu time spent up to now is 9555.5 secs total energy = 219.25023617 Ry Harris-Foulkes estimate = -1880.67623187 Ry estimated scf accuracy < 2481946.45501616 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 8.9 negative rho (up, down): 1.406E+02 0.000E+00 total cpu time spent up to now is 9714.0 secs total energy = -2078.24619678 Ry Harris-Foulkes estimate = -3877.60423249 Ry estimated scf accuracy < 1613688.12538806 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TcP3.save init_run : 38.09s CPU 23.75s WALL ( 1 calls) electrons : 12016.06s CPU 9682.97s WALL ( 1 calls) Called by init_run: wfcinit : 36.31s CPU 22.69s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 10431.95s CPU 8857.86s WALL ( 100 calls) sum_band : 1492.00s CPU 772.88s WALL ( 100 calls) v_of_rho : 4.15s CPU 2.18s WALL ( 101 calls) v_h : 0.22s CPU 0.10s WALL ( 101 calls) v_xc : 3.93s CPU 2.07s WALL ( 101 calls) newd : 79.24s CPU 42.88s WALL ( 101 calls) mix_rho : 4.46s CPU 2.34s WALL ( 100 calls) Called by c_bands: init_us_2 : 16.30s CPU 8.55s WALL ( 9648 calls) cegterg : 10152.64s CPU 8713.63s WALL ( 4800 calls) Called by sum_band: sum_band:bec : 304.69s CPU 154.56s WALL ( 4800 calls) addusdens : 21.59s CPU 13.81s WALL ( 100 calls) Called by *egterg: h_psi : 5961.90s CPU 4703.27s WALL ( 31717 calls) s_psi : 743.38s CPU 652.87s WALL ( 31717 calls) g_psi : 5.99s CPU 6.07s WALL ( 26869 calls) cdiaghg : 2309.76s CPU 2278.21s WALL ( 31669 calls) cegterg:over : 445.52s CPU 443.92s WALL ( 26869 calls) cegterg:upda : 283.95s CPU 269.75s WALL ( 26869 calls) cegterg:last : 184.44s CPU 183.96s WALL ( 8684 calls) cdiaghg:chol : 87.00s CPU 87.33s WALL ( 31669 calls) cdiaghg:inve : 69.82s CPU 69.06s WALL ( 31669 calls) cdiaghg:para : 164.11s CPU 163.75s WALL ( 63338 calls) Called by h_psi: h_psi:vloc : 4694.74s CPU 3659.79s WALL ( 31717 calls) h_psi:vnl : 1258.31s CPU 1036.22s WALL ( 31717 calls) add_vuspsi : 657.88s CPU 539.51s WALL ( 31717 calls) General routines calbec : 848.45s CPU 623.08s WALL ( 36517 calls) fft : 13.53s CPU 7.08s WALL ( 3123 calls) ffts : 1.35s CPU 0.69s WALL ( 804 calls) fftw : 5418.02s CPU 3999.82s WALL (14716224 calls) interpolate : 3.37s CPU 1.75s WALL ( 804 calls) davcio : 0.03s CPU 0.86s WALL ( 66 calls) Parallel routines fft_scatter : 4222.22s CPU 3302.84s WALL (14720151 calls) PWSCF : 3h20m CPU 2h41m WALL This run was terminated on: 19:55:10 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=