Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:28:26 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 84 44 12 3414 1298 185 Max 85 45 14 3417 1315 190 Sum 6067 3205 871 245923 93993 13541 bravais-lattice index = 14 lattice parameter (alat) = 14.0161 a.u. unit-cell volume = 1535.8151 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 228.00 number of Kohn-Sham states= 274 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)= 14.016098 celldm(2)= 1.000000 celldm(3)= 0.644061 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 0.644061 ) 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 1.552648 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tc 15.00 98.00000 Tc( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops. (no 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 =( 0.0000000 ) ( 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 ) ( -0.3220305 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3220305 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3220305 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3220305 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( -0.3220305 ) isym = 10 inv. 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 ) ( -0.3220305 ) isym = 11 inv. 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 inv. 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 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3105296), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6210592), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.3105296), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.6210592), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.3105296), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.6210592), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.3105296), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.6210592), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 245923 G-vectors FFT dimensions: ( 96, 96, 64) Smooth grid: 93993 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 338, 274) NL pseudopotentials 1.44 Mb ( 169, 560) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3416) G-vector shells 0.01 Mb ( 1658) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.65 Mb ( 338, 1096) Each subspace H/S matrix 0.51 Mb ( 182, 182) Each matrix 4.68 Mb ( 560, 2, 274) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 227.98933, renormalised to 228.00000 Starting wfc are 412 randomized atomic wfcs total cpu time spent up to now is 13.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 3.239E-01 0.000E+00 total cpu time spent up to now is 35.3 secs total energy = -2335.28669730 Ry Harris-Foulkes estimate = -2335.90121942 Ry estimated scf accuracy < 2.73812447 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.0 negative rho (up, down): 3.015E+02 0.000E+00 total cpu time spent up to now is 88.2 secs total energy = -1957.78621751 Ry Harris-Foulkes estimate = -5035.07014810 Ry estimated scf accuracy < 8197878.05076956 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.2 negative rho (up, down): 2.801E+02 0.000E+00 total cpu time spent up to now is 141.7 secs total energy = -2686.96702323 Ry Harris-Foulkes estimate = -4037.78763531 Ry estimated scf accuracy < 7945324.23790968 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 7.1 negative rho (up, down): 3.008E+02 0.000E+00 total cpu time spent up to now is 198.9 secs total energy = -1718.35671702 Ry Harris-Foulkes estimate = -3487.26214417 Ry estimated scf accuracy < 6385496.94398330 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 7.0 negative rho (up, down): 9.799E+01 0.000E+00 total cpu time spent up to now is 257.6 secs total energy = -1950.92623893 Ry Harris-Foulkes estimate = -2590.15820985 Ry estimated scf accuracy < 1194947.37767652 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.9 negative rho (up, down): 3.050E+02 0.000E+00 total cpu time spent up to now is 312.9 secs total energy = -1376.94317905 Ry Harris-Foulkes estimate = -3334.80607857 Ry estimated scf accuracy < 7693497.79470851 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 7.6 negative rho (up, down): 1.806E+02 0.000E+00 total cpu time spent up to now is 370.6 secs total energy = -2481.18516157 Ry Harris-Foulkes estimate = -2686.62246090 Ry estimated scf accuracy < 4088875.44098844 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.0 negative rho (up, down): 3.253E+02 0.000E+00 total cpu time spent up to now is 425.7 secs total energy = -2393.14430796 Ry Harris-Foulkes estimate = -3350.05916520 Ry estimated scf accuracy < 6971866.56711407 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 7.0 negative rho (up, down): 2.534E+02 0.000E+00 total cpu time spent up to now is 479.3 secs total energy = -2142.59247165 Ry Harris-Foulkes estimate = -2793.30483601 Ry estimated scf accuracy < 3835256.76747553 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.8 negative rho (up, down): 2.044E+02 0.000E+00 total cpu time spent up to now is 533.3 secs total energy = -2501.78374057 Ry Harris-Foulkes estimate = -2915.65521364 Ry estimated scf accuracy < 3502544.45350750 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.9 negative rho (up, down): 3.074E+02 0.000E+00 total cpu time spent up to now is 590.2 secs total energy = -2177.45928060 Ry Harris-Foulkes estimate = -2663.85714211 Ry estimated scf accuracy < 5353440.40540518 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.1 negative rho (up, down): 2.998E+02 0.000E+00 total cpu time spent up to now is 644.1 secs total energy = -2325.59377693 Ry Harris-Foulkes estimate = -3360.02952768 Ry estimated scf accuracy < 6899798.85225000 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.2 negative rho (up, down): 2.966E+02 0.000E+00 total cpu time spent up to now is 697.0 secs total energy = -2205.53485225 Ry Harris-Foulkes estimate = -2638.04236070 Ry estimated scf accuracy < 3785011.52456239 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.9 negative rho (up, down): 1.636E+02 0.000E+00 total cpu time spent up to now is 754.5 secs total energy = -2524.39880146 Ry Harris-Foulkes estimate = -2441.53404868 Ry estimated scf accuracy < 1200493.27478528 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.167E+02 0.000E+00 total cpu time spent up to now is 808.3 secs total energy = -2529.26581985 Ry Harris-Foulkes estimate = -3255.14720775 Ry estimated scf accuracy < 7500991.69733009 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.2 negative rho (up, down): 2.943E+02 0.000E+00 total cpu time spent up to now is 857.6 secs total energy = -1833.50952471 Ry Harris-Foulkes estimate = -2760.29285163 Ry estimated scf accuracy < 3886574.63321133 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.4 negative rho (up, down): 1.208E+02 0.000E+00 total cpu time spent up to now is 909.2 secs total energy = -2082.80874650 Ry Harris-Foulkes estimate = -2442.74021654 Ry estimated scf accuracy < 1279541.02518497 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.0 negative rho (up, down): 2.470E+02 0.000E+00 total cpu time spent up to now is 968.1 secs total energy = -1591.54342801 Ry Harris-Foulkes estimate = -4182.85394259 Ry estimated scf accuracy < 4715723.55754369 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 9.2 negative rho (up, down): 2.386E+02 0.000E+00 total cpu time spent up to now is 1043.7 secs total energy = -1854.26902338 Ry Harris-Foulkes estimate = -3055.78906052 Ry estimated scf accuracy < 5087713.12661510 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.2 negative rho (up, down): 1.225E+02 0.000E+00 total cpu time spent up to now is 1106.7 secs total energy = -1699.87710291 Ry Harris-Foulkes estimate = -2536.61537050 Ry estimated scf accuracy < 1261305.86001331 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 8.8 negative rho (up, down): 2.055E+02 0.000E+00 total cpu time spent up to now is 1191.6 secs total energy = -1777.10141299 Ry Harris-Foulkes estimate = -2997.38669709 Ry estimated scf accuracy < 3505772.05717573 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 7.3 negative rho (up, down): 2.810E+02 0.000E+00 total cpu time spent up to now is 1249.6 secs total energy = -2012.83628473 Ry Harris-Foulkes estimate = -4747.70082342 Ry estimated scf accuracy < 7270595.95096121 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 8.9 negative rho (up, down): 2.650E+02 0.000E+00 total cpu time spent up to now is 1329.2 secs total energy = -2333.17217305 Ry Harris-Foulkes estimate = -2982.20980982 Ry estimated scf accuracy < 4471126.29800748 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.2 negative rho (up, down): 2.120E+02 0.000E+00 total cpu time spent up to now is 1382.5 secs total energy = -2553.51011775 Ry Harris-Foulkes estimate = -2781.26812231 Ry estimated scf accuracy < 3085443.67108321 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.8 negative rho (up, down): 2.485E+02 0.000E+00 total cpu time spent up to now is 1436.5 secs total energy = -2681.57280534 Ry Harris-Foulkes estimate = -2866.27347039 Ry estimated scf accuracy < 3886850.52655610 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 4.9 negative rho (up, down): 3.515E+02 0.000E+00 total cpu time spent up to now is 1485.8 secs total energy = -1645.70714686 Ry Harris-Foulkes estimate = -3209.66407139 Ry estimated scf accuracy < 5929790.51583657 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 8.7 negative rho (up, down): 2.691E+02 0.000E+00 total cpu time spent up to now is 1557.3 secs total energy = -1934.09222189 Ry Harris-Foulkes estimate = -4391.60058782 Ry estimated scf accuracy < 4401916.72865415 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 9.1 negative rho (up, down): 3.187E+02 0.000E+00 total cpu time spent up to now is 1638.1 secs total energy = -2894.55439568 Ry Harris-Foulkes estimate = -4556.10620074 Ry estimated scf accuracy < 6464815.95344411 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 8.4 negative rho (up, down): 3.271E+02 0.000E+00 total cpu time spent up to now is 1703.0 secs total energy = -3388.37838048 Ry Harris-Foulkes estimate = -3739.30642702 Ry estimated scf accuracy < 6037806.47596803 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.1 negative rho (up, down): 3.773E+02 0.000E+00 total cpu time spent up to now is 1762.3 secs total energy = -3038.84293708 Ry Harris-Foulkes estimate = -4109.40938219 Ry estimated scf accuracy < 6615062.56967282 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 8.6 negative rho (up, down): 3.861E+02 0.000E+00 total cpu time spent up to now is 1835.6 secs total energy = -1424.43730537 Ry Harris-Foulkes estimate = -4578.51558012 Ry estimated scf accuracy < 7438142.36163855 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 8.4 negative rho (up, down): 2.150E+02 0.000E+00 total cpu time spent up to now is 1907.4 secs total energy = -2881.18398149 Ry Harris-Foulkes estimate = -2794.67252019 Ry estimated scf accuracy < 3240711.68475111 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.536E+02 0.000E+00 total cpu time spent up to now is 1958.7 secs total energy = -3564.69081565 Ry Harris-Foulkes estimate = -3693.08377242 Ry estimated scf accuracy < 7773160.74693195 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.765E+02 0.000E+00 total cpu time spent up to now is 2007.1 secs total energy = -2251.01793076 Ry Harris-Foulkes estimate = -3853.85610751 Ry estimated scf accuracy < 6651657.23333333 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 8.2 negative rho (up, down): 4.748E+02 0.000E+00 total cpu time spent up to now is 2073.5 secs total energy = 1597.05409667 Ry Harris-Foulkes estimate = -4359.17868886 Ry estimated scf accuracy < 7090735.46400049 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 14.7 negative rho (up, down): 2.429E+02 0.000E+00 total cpu time spent up to now is 2188.3 secs total energy = -1923.74011941 Ry Harris-Foulkes estimate = -9131.85433413 Ry estimated scf accuracy < 5122934.36279072 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 9.0 negative rho (up, down): 2.524E+02 0.000E+00 total cpu time spent up to now is 2271.2 secs total energy = -1720.83177091 Ry Harris-Foulkes estimate = -4559.01559256 Ry estimated scf accuracy < 4300337.13510551 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 9.6 negative rho (up, down): 2.580E+02 0.000E+00 total cpu time spent up to now is 2351.2 secs total energy = -4251.34793188 Ry Harris-Foulkes estimate = -3548.81251585 Ry estimated scf accuracy < 5847086.37870532 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.1 negative rho (up, down): 3.840E+02 0.000E+00 total cpu time spent up to now is 2410.0 secs total energy = -3867.75311884 Ry Harris-Foulkes estimate = -4585.48054306 Ry estimated scf accuracy < 7768566.37342696 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 4.124E+02 0.000E+00 total cpu time spent up to now is 2458.8 secs total energy = -2796.81616839 Ry Harris-Foulkes estimate = -4271.58857351 Ry estimated scf accuracy < 7666141.91307826 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.239E+02 0.000E+00 total cpu time spent up to now is 2510.7 secs total energy = -2057.59693065 Ry Harris-Foulkes estimate = -3917.45297918 Ry estimated scf accuracy < 4792802.69403564 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.3 negative rho (up, down): 2.641E+02 0.000E+00 total cpu time spent up to now is 2565.2 secs total energy = -3303.01261033 Ry Harris-Foulkes estimate = -3197.62155238 Ry estimated scf accuracy < 3595926.84219916 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 8.6 negative rho (up, down): 4.107E+02 0.000E+00 total cpu time spent up to now is 2640.3 secs total energy = -3028.94692093 Ry Harris-Foulkes estimate = -4483.14036720 Ry estimated scf accuracy < 8218563.66867027 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 7.9 negative rho (up, down): 4.274E+02 0.000E+00 total cpu time spent up to now is 2690.8 secs total energy = -118.12385619 Ry Harris-Foulkes estimate = -3656.96621397 Ry estimated scf accuracy < 5641778.69516930 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 14.8 negative rho (up, down): 3.738E+02 0.000E+00 total cpu time spent up to now is 2802.6 secs total energy = -2760.70430062 Ry Harris-Foulkes estimate = -11198.03957337 Ry estimated scf accuracy < 8022336.51931520 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 7.2 negative rho (up, down): 4.119E+02 0.000E+00 total cpu time spent up to now is 2870.1 secs total energy = -2818.44350537 Ry Harris-Foulkes estimate = -4643.57830447 Ry estimated scf accuracy < 7182395.19442492 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.2 negative rho (up, down): 3.326E+02 0.000E+00 total cpu time spent up to now is 2919.4 secs total energy = -1729.63634110 Ry Harris-Foulkes estimate = -3853.43953119 Ry estimated scf accuracy < 3496553.60696527 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.7 negative rho (up, down): 6.008E+02 0.000E+00 total cpu time spent up to now is 2974.0 secs total energy = 25014.11111602 Ry Harris-Foulkes estimate = -4682.71093409 Ry estimated scf accuracy < 4949794.82505144 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.20E-03, avg # of iterations = 20.0 negative rho (up, down): 3.606E+02 0.000E+00 total cpu time spent up to now is 3127.5 secs total energy = -17477.07370906 Ry Harris-Foulkes estimate = -66255.48150957 Ry estimated scf accuracy < 5576429.21005168 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.20E-03, avg # of iterations = 12.9 negative rho (up, down): 4.682E+02 0.000E+00 total cpu time spent up to now is 3211.2 secs total energy = -9031.01610671 Ry Harris-Foulkes estimate = -18921.25764515 Ry estimated scf accuracy < 7726380.81417597 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 12.2 negative rho (up, down): 3.758E+02 0.000E+00 total cpu time spent up to now is 3296.6 secs total energy = -6838.73211997 Ry Harris-Foulkes estimate = -18781.25153198 Ry estimated scf accuracy < 9043814.88127459 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 10.3 negative rho (up, down): 2.666E+02 0.000E+00 total cpu time spent up to now is 3381.4 secs total energy = -3798.40676282 Ry Harris-Foulkes estimate = -12574.78798617 Ry estimated scf accuracy < 5504983.55058465 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.8 negative rho (up, down): 2.970E+02 0.000E+00 total cpu time spent up to now is 3446.9 secs total energy = -1977.02923826 Ry Harris-Foulkes estimate = -6683.18121570 Ry estimated scf accuracy < 5360969.97320357 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 8.8 negative rho (up, down): 3.384E+02 0.000E+00 total cpu time spent up to now is 3527.8 secs total energy = -3729.77460406 Ry Harris-Foulkes estimate = -5250.91709452 Ry estimated scf accuracy < 6395448.49941585 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.3 negative rho (up, down): 3.711E+02 0.000E+00 total cpu time spent up to now is 3578.8 secs total energy = -5224.35121610 Ry Harris-Foulkes estimate = -4995.23893456 Ry estimated scf accuracy < 4217017.14946544 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 4.297E+02 0.000E+00 total cpu time spent up to now is 3628.6 secs total energy = 2578.03837342 Ry Harris-Foulkes estimate = -6902.25100061 Ry estimated scf accuracy < 6479681.34398598 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.5 negative rho (up, down): 7.616E+02 0.000E+00 total cpu time spent up to now is 3686.6 secs total energy = 22458.29371054 Ry Harris-Foulkes estimate = -12139.60704357 Ry estimated scf accuracy < 9252561.18311120 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.20E-03, avg # of iterations = 21.3 negative rho (up, down): 3.210E+02 0.000E+00 total cpu time spent up to now is 3847.5 secs total energy = -22857.15172449 Ry Harris-Foulkes estimate = -150689.50060939 Ry estimated scf accuracy <10027411.82492893 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 10.0 negative rho (up, down): 5.295E+02 0.000E+00 total cpu time spent up to now is 3933.5 secs total energy = 48617.04739178 Ry Harris-Foulkes estimate = -23646.22884651 Ry estimated scf accuracy < 9905396.50233402 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.20E-03, avg # of iterations = 20.4 negative rho (up, down): 2.056E+02 0.000E+00 total cpu time spent up to now is 4057.6 secs total energy = -8556.83495822 Ry Harris-Foulkes estimate = -53548.45578757 Ry estimated scf accuracy < 9879594.18913651 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 9.1 negative rho (up, down): 3.984E+02 0.000E+00 total cpu time spent up to now is 4135.0 secs total energy = 3762.93934596 Ry Harris-Foulkes estimate = -9590.99560102 Ry estimated scf accuracy < 8741419.09683496 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 8.2 negative rho (up, down): 2.148E+02 0.000E+00 total cpu time spent up to now is 4209.2 secs total energy = -6983.17728348 Ry Harris-Foulkes estimate = -7601.73872504 Ry estimated scf accuracy < 9032514.75000177 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 4.134E+02 0.000E+00 total cpu time spent up to now is 4259.4 secs total energy = -7800.56157690 Ry Harris-Foulkes estimate = -7315.94184083 Ry estimated scf accuracy < 9093058.51096983 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.8 negative rho (up, down): 4.805E+02 0.000E+00 total cpu time spent up to now is 4314.1 secs total energy = -10935.85402480 Ry Harris-Foulkes estimate = -8177.47724820 Ry estimated scf accuracy < 9178490.70692285 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.1 negative rho (up, down): 5.161E+02 0.000E+00 total cpu time spent up to now is 4362.8 secs total energy = -14633.31697880 Ry Harris-Foulkes estimate = -11212.06244079 Ry estimated scf accuracy < 9597533.16543219 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.5 negative rho (up, down): 5.239E+02 0.000E+00 total cpu time spent up to now is 4414.3 secs total energy = -4834.38846032 Ry Harris-Foulkes estimate = -14822.09458352 Ry estimated scf accuracy < 9647597.20794807 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 9.7 negative rho (up, down): 4.643E+02 0.000E+00 total cpu time spent up to now is 4498.9 secs total energy = -5968.43446038 Ry Harris-Foulkes estimate = -7437.64839948 Ry estimated scf accuracy < 8797220.67498292 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.5 negative rho (up, down): 3.702E+02 0.000E+00 total cpu time spent up to now is 4557.0 secs total energy = -2042.79126216 Ry Harris-Foulkes estimate = -11163.82786211 Ry estimated scf accuracy < 8964312.88283778 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 9.0 negative rho (up, down): 2.636E+02 0.000E+00 total cpu time spent up to now is 4634.3 secs total energy = -10613.89907969 Ry Harris-Foulkes estimate = -9992.93378936 Ry estimated scf accuracy < 8808073.26303479 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 4.328E+02 0.000E+00 total cpu time spent up to now is 4684.7 secs total energy = -8467.34017837 Ry Harris-Foulkes estimate = -10800.12265428 Ry estimated scf accuracy < 9314697.17673590 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 7.1 negative rho (up, down): 4.649E+02 0.000E+00 total cpu time spent up to now is 4738.6 secs total energy = -6933.99185645 Ry Harris-Foulkes estimate = -9030.09102699 Ry estimated scf accuracy < 8691313.67358329 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.4 negative rho (up, down): 4.698E+02 0.000E+00 total cpu time spent up to now is 4792.4 secs total energy = -8109.07954349 Ry Harris-Foulkes estimate = -7194.44811091 Ry estimated scf accuracy < 8291732.07403381 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.1 negative rho (up, down): 4.835E+02 0.000E+00 total cpu time spent up to now is 4838.6 secs total energy = -7673.01263000 Ry Harris-Foulkes estimate = -8263.87013637 Ry estimated scf accuracy < 8679942.15128921 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 4.809E+02 0.000E+00 total cpu time spent up to now is 4881.7 secs total energy = -6144.14491948 Ry Harris-Foulkes estimate = -7915.90948681 Ry estimated scf accuracy < 8621168.18340626 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.1 negative rho (up, down): 2.945E+03 0.000E+00 total cpu time spent up to now is 4929.9 secs total energy = 531372.95063909 Ry Harris-Foulkes estimate = -7144.63414333 Ry estimated scf accuracy < 8422986.74569110 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 42.0 negative rho (up, down): 6.548E+02 0.000E+00 total cpu time spent up to now is 5170.3 secs total energy = -455265.32516657 Ry Harris-Foulkes estimate =-1178831.67613417 Ry estimated scf accuracy <11002297.64912776 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 18.3 negative rho (up, down): 5.132E+02 0.000E+00 total cpu time spent up to now is 5272.7 secs total energy = -171411.54082972 Ry Harris-Foulkes estimate = -457182.06883555 Ry estimated scf accuracy <10489512.82632935 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 10.8 negative rho (up, down): 5.541E+02 0.000E+00 total cpu time spent up to now is 5355.6 secs total energy = -142869.99907181 Ry Harris-Foulkes estimate = -172281.73259388 Ry estimated scf accuracy <10134821.66990916 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 10.0 negative rho (up, down): 5.425E+02 0.000E+00 total cpu time spent up to now is 5430.8 secs total energy = -81091.44656289 Ry Harris-Foulkes estimate = -143011.80557307 Ry estimated scf accuracy < 9989726.63807636 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 5.241E+02 0.000E+00 total cpu time spent up to now is 5479.4 secs total energy = -31357.50936774 Ry Harris-Foulkes estimate = -81176.86882378 Ry estimated scf accuracy < 9765832.79610913 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 3.662E+02 0.000E+00 total cpu time spent up to now is 5528.4 secs total energy = -29730.96243780 Ry Harris-Foulkes estimate = -33430.76160730 Ry estimated scf accuracy < 8985544.08923356 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 4.747E+02 0.000E+00 total cpu time spent up to now is 5572.1 secs total energy = -51392.78354378 Ry Harris-Foulkes estimate = -29815.19207952 Ry estimated scf accuracy < 9154614.73125420 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 10.0 negative rho (up, down): 2.782E+03 0.000E+00 total cpu time spent up to now is 5647.6 secs total energy =-3361135.11697609 Ry Harris-Foulkes estimate = -52663.76799375 Ry estimated scf accuracy < 7143052.62778881 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 30.7 negative rho (up, down): 2.718E+03 0.000E+00 total cpu time spent up to now is 5868.1 secs total energy = 636113.14281881 Ry Harris-Foulkes estimate =-4114230.80257894 Ry estimated scf accuracy <14115331.25485147 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.20E-03, avg # of iterations = 39.9 negative rho (up, down): 1.063E+03 0.000E+00 total cpu time spent up to now is 6109.8 secs total energy =-1419669.74414319 Ry Harris-Foulkes estimate =-4957912.63622248 Ry estimated scf accuracy <14979722.19847449 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.20E-03, avg # of iterations = 20.0 negative rho (up, down): 7.472E+02 0.000E+00 total cpu time spent up to now is 6230.1 secs total energy = -586152.00290007 Ry Harris-Foulkes estimate =-1422395.06369652 Ry estimated scf accuracy <11449848.92533620 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 10.2 negative rho (up, down): 6.270E+02 0.000E+00 total cpu time spent up to now is 6316.0 secs total energy = -281951.04441794 Ry Harris-Foulkes estimate = -586969.09031706 Ry estimated scf accuracy <10600289.55562861 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 10.3 negative rho (up, down): 5.349E+02 0.000E+00 total cpu time spent up to now is 6385.9 secs total energy = -77922.77067036 Ry Harris-Foulkes estimate = -282218.85896348 Ry estimated scf accuracy <10213991.25465051 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 negative rho (up, down): 8.180E+02 0.000E+00 total cpu time spent up to now is 6433.6 secs total energy = -571159.04954084 Ry Harris-Foulkes estimate = -78106.64664553 Ry estimated scf accuracy < 9548567.14977753 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 18.4 negative rho (up, down): 5.437E+02 0.000E+00 total cpu time spent up to now is 6550.7 secs total energy = -214542.95660167 Ry Harris-Foulkes estimate = -589832.91458763 Ry estimated scf accuracy <10529169.58903835 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 11.6 negative rho (up, down): 5.363E+02 0.000E+00 total cpu time spent up to now is 6646.4 secs total energy = -185404.17337612 Ry Harris-Foulkes estimate = -216077.98261389 Ry estimated scf accuracy < 8883524.22607920 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.4 negative rho (up, down): 8.955E+03 0.000E+00 total cpu time spent up to now is 6703.8 secs total energy = 154638.27298973 Ry Harris-Foulkes estimate = -186732.60182427 Ry estimated scf accuracy <10040234.26997427 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 22.0 negative rho (up, down): 1.639E+03 0.000E+00 total cpu time spent up to now is 6874.9 secs total energy =-2852363.79953558 Ry Harris-Foulkes estimate =***************** Ry estimated scf accuracy <40066019.15543176 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 18.5 negative rho (up, down): 9.397E+02 0.000E+00 total cpu time spent up to now is 7017.3 secs total energy =-1087623.71160769 Ry Harris-Foulkes estimate =-2854222.89946875 Ry estimated scf accuracy <12927593.23077516 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 10.6 negative rho (up, down): 6.411E+02 0.000E+00 total cpu time spent up to now is 7102.5 secs total energy = -364718.57673658 Ry Harris-Foulkes estimate =-1087940.02764264 Ry estimated scf accuracy <11162176.37815310 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 7.7 negative rho (up, down): 8.480E+02 0.000E+00 total cpu time spent up to now is 7158.1 secs total energy = -756302.58426446 Ry Harris-Foulkes estimate = -364869.65148846 Ry estimated scf accuracy <10337539.47894281 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.1 negative rho (up, down): 5.906E+02 0.000E+00 total cpu time spent up to now is 7210.0 secs total energy = -209259.00751138 Ry Harris-Foulkes estimate = -756501.27522376 Ry estimated scf accuracy <10821192.44573977 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 10.0 negative rho (up, down): 1.359E+03 0.000E+00 total cpu time spent up to now is 7297.0 secs total energy = 1700036.53548042 Ry Harris-Foulkes estimate = -210425.87907959 Ry estimated scf accuracy <10205421.76434146 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 15.2 negative rho (up, down): 2.451E+02 0.000E+00 total cpu time spent up to now is 7428.2 secs total energy = -156115.93748107 Ry Harris-Foulkes estimate =-2006220.76713971 Ry estimated scf accuracy <12093316.66022016 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 9.0 negative rho (up, down): 4.516E+02 0.000E+00 total cpu time spent up to now is 7508.6 secs total energy = 102027.82206630 Ry Harris-Foulkes estimate = -159856.79541976 Ry estimated scf accuracy <10171846.17389730 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tc7B3.save init_run : 16.42s CPU 11.91s WALL ( 1 calls) electrons : 8377.37s CPU 7495.16s WALL ( 1 calls) Called by init_run: wfcinit : 14.31s CPU 10.68s WALL ( 1 calls) potinit : 0.36s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 7644.72s CPU 7104.97s WALL ( 100 calls) sum_band : 652.24s CPU 345.12s WALL ( 100 calls) v_of_rho : 3.03s CPU 1.62s WALL ( 101 calls) v_h : 0.30s CPU 0.16s WALL ( 101 calls) v_xc : 2.73s CPU 1.46s WALL ( 101 calls) newd : 70.99s CPU 39.47s WALL ( 101 calls) mix_rho : 3.34s CPU 1.73s WALL ( 100 calls) Called by c_bands: init_us_2 : 4.19s CPU 2.22s WALL ( 2412 calls) cegterg : 7575.40s CPU 7068.84s WALL ( 1281 calls) Called by sum_band: sum_band:bec : 81.84s CPU 41.60s WALL ( 1200 calls) addusdens : 14.75s CPU 9.90s WALL ( 100 calls) Called by *egterg: h_psi : 3597.79s CPU 3074.83s WALL ( 12449 calls) s_psi : 404.76s CPU 407.09s WALL ( 12449 calls) g_psi : 3.71s CPU 3.99s WALL ( 11156 calls) cdiaghg : 2588.52s CPU 2605.49s WALL ( 12437 calls) cegterg:over : 442.32s CPU 442.82s WALL ( 11156 calls) cegterg:upda : 243.04s CPU 245.46s WALL ( 11156 calls) cegterg:last : 196.50s CPU 197.55s WALL ( 2979 calls) cdiaghg:chol : 130.13s CPU 130.92s WALL ( 12437 calls) cdiaghg:inve : 108.81s CPU 110.26s WALL ( 12437 calls) cdiaghg:para : 239.14s CPU 245.07s WALL ( 24874 calls) Called by h_psi: h_psi:vloc : 3002.55s CPU 2472.70s WALL ( 12449 calls) h_psi:vnl : 588.30s CPU 595.84s WALL ( 12449 calls) add_vuspsi : 294.37s CPU 303.21s WALL ( 12449 calls) General routines calbec : 404.32s CPU 348.85s WALL ( 13649 calls) fft : 11.79s CPU 6.34s WALL ( 3123 calls) ffts : 1.87s CPU 1.01s WALL ( 804 calls) fftw : 3319.30s CPU 2605.11s WALL ( 9311824 calls) interpolate : 4.01s CPU 2.12s WALL ( 804 calls) davcio : 0.19s CPU 0.23s WALL ( 30 calls) Parallel routines fft_scatter : 2150.93s CPU 1906.35s WALL ( 9315751 calls) PWSCF : 2h19m CPU 2h 5m WALL This run was terminated on: 19:33:35 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=