Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:26 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), running on 72 processors 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 34 19 5 3066 1341 193 Max 35 20 6 3073 1366 208 Sum 2459 1433 391 220885 97567 14329 bravais-lattice index = 14 lattice parameter (alat) = 9.2975 a.u. unit-cell volume = 2242.2237 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.297452 celldm(2)= 1.101626 celldm(3)= 2.532520 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 1.101626 0.000000 ) a(3) = ( 0.000000 0.000000 2.532520 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.907749 -0.000000 ) b(3) = ( 0.000000 0.000000 0.394864 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5508130 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5508130 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1316212), wk = 0.0266667 k( 3) = ( 0.0000000 0.1815498 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1815498 0.1316212), wk = 0.0266667 k( 5) = ( 0.0000000 0.3630996 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3630996 0.1316212), wk = 0.0266667 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1316212), wk = 0.0533333 k( 9) = ( 0.2000000 0.1815498 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1815498 0.1316212), wk = 0.0533333 k( 11) = ( 0.2000000 0.3630996 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3630996 0.1316212), wk = 0.0533333 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1316212), wk = 0.0533333 k( 15) = ( 0.4000000 0.1815498 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1815498 0.1316212), wk = 0.0533333 k( 17) = ( 0.4000000 0.3630996 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3630996 0.1316212), wk = 0.0533333 k( 19) = ( 0.0000000 0.1815498 -0.1316212), wk = 0.0266667 k( 20) = ( 0.0000000 0.3630996 -0.1316212), wk = 0.0266667 k( 21) = ( -0.2000000 0.1815498 -0.1316212), wk = 0.0533333 k( 22) = ( -0.2000000 0.3630996 -0.1316212), wk = 0.0533333 k( 23) = ( -0.4000000 0.1815498 -0.1316212), wk = 0.0533333 k( 24) = ( -0.4000000 0.3630996 -0.1316212), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 20) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( -0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 22) = ( -0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 23) = ( -0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 24) = ( -0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 220885 G-vectors FFT dimensions: ( 54, 60, 135) Smooth grid: 97567 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 376, 134) NL pseudopotentials 1.26 Mb ( 188, 440) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 3068) G-vector shells 0.01 Mb ( 1551) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 376, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.80 Mb ( 440, 2, 134) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 111.99531, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 negative rho (up, down): 1.541E-01 0.000E+00 total cpu time spent up to now is 36.3 secs total energy = -518.55093290 Ry Harris-Foulkes estimate = -527.90732174 Ry estimated scf accuracy < 12.73281033 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 2.623E+00 0.000E+00 total cpu time spent up to now is 57.1 secs total energy = -527.13601627 Ry Harris-Foulkes estimate = -527.39990049 Ry estimated scf accuracy < 15.08187006 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 8.861E+00 0.000E+00 total cpu time spent up to now is 80.8 secs total energy = -488.57268937 Ry Harris-Foulkes estimate = -658.49104016 Ry estimated scf accuracy < 2161.02658295 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 negative rho (up, down): 2.149E+00 0.000E+00 total cpu time spent up to now is 99.8 secs total energy = -523.74133148 Ry Harris-Foulkes estimate = -525.50532759 Ry estimated scf accuracy < 34.48785399 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 negative rho (up, down): 1.145E+00 0.000E+00 total cpu time spent up to now is 112.5 secs total energy = -524.95737035 Ry Harris-Foulkes estimate = -524.66613286 Ry estimated scf accuracy < 26.25536974 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 1.155E+00 0.000E+00 total cpu time spent up to now is 124.5 secs total energy = -523.22543470 Ry Harris-Foulkes estimate = -525.47408262 Ry estimated scf accuracy < 35.30433322 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 4.178E+00 0.000E+00 total cpu time spent up to now is 145.3 secs total energy = -508.60264458 Ry Harris-Foulkes estimate = -541.41736615 Ry estimated scf accuracy < 789.66910294 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.501E+00 0.000E+00 total cpu time spent up to now is 161.3 secs total energy = -524.46282204 Ry Harris-Foulkes estimate = -523.97516258 Ry estimated scf accuracy < 17.22035856 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 negative rho (up, down): 1.246E+00 0.000E+00 total cpu time spent up to now is 176.8 secs total energy = -518.87540555 Ry Harris-Foulkes estimate = -526.62722605 Ry estimated scf accuracy < 84.87254005 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 negative rho (up, down): 1.093E+00 0.000E+00 total cpu time spent up to now is 193.7 secs total energy = -521.91813490 Ry Harris-Foulkes estimate = -525.99329760 Ry estimated scf accuracy < 63.65231297 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 negative rho (up, down): 9.271E-01 0.000E+00 total cpu time spent up to now is 207.1 secs total energy = -524.24397245 Ry Harris-Foulkes estimate = -524.12203046 Ry estimated scf accuracy < 8.58184290 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 3.1 negative rho (up, down): 1.229E+00 0.000E+00 total cpu time spent up to now is 221.3 secs total energy = -522.63177359 Ry Harris-Foulkes estimate = -525.50726695 Ry estimated scf accuracy < 34.08608590 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 4.0 negative rho (up, down): 4.840E+00 0.000E+00 total cpu time spent up to now is 242.7 secs total energy = -518.15529392 Ry Harris-Foulkes estimate = -555.46855886 Ry estimated scf accuracy < 958.81460907 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 3.6 negative rho (up, down): 3.066E+00 0.000E+00 total cpu time spent up to now is 259.5 secs total energy = -526.45794996 Ry Harris-Foulkes estimate = -527.94249974 Ry estimated scf accuracy < 185.89986366 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 2.0 negative rho (up, down): 2.400E+00 0.000E+00 total cpu time spent up to now is 272.1 secs total energy = -526.58127851 Ry Harris-Foulkes estimate = -527.05088499 Ry estimated scf accuracy < 151.51727012 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 1.0 negative rho (up, down): 3.444E+00 0.000E+00 total cpu time spent up to now is 283.2 secs total energy = -525.46414746 Ry Harris-Foulkes estimate = -526.72317920 Ry estimated scf accuracy < 128.47815929 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 5.0 negative rho (up, down): 5.811E+00 0.000E+00 total cpu time spent up to now is 307.7 secs total energy = -525.89401937 Ry Harris-Foulkes estimate = -607.58863545 Ry estimated scf accuracy < 1141.08851192 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 4.0 negative rho (up, down): 6.511E+00 0.000E+00 total cpu time spent up to now is 327.9 secs total energy = -544.06282005 Ry Harris-Foulkes estimate = -542.27094116 Ry estimated scf accuracy < 780.10707859 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 3.0 negative rho (up, down): 8.446E+00 0.000E+00 total cpu time spent up to now is 341.3 secs total energy = -547.24107105 Ry Harris-Foulkes estimate = -545.15728288 Ry estimated scf accuracy < 822.39933353 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 4.0 negative rho (up, down): 1.217E+01 0.000E+00 total cpu time spent up to now is 365.0 secs total energy = -556.51047258 Ry Harris-Foulkes estimate = -608.67578978 Ry estimated scf accuracy < 1469.68741929 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 4.0 negative rho (up, down): 2.657E+01 0.000E+00 total cpu time spent up to now is 387.0 secs total energy = -412.87568195 Ry Harris-Foulkes estimate = -671.64798248 Ry estimated scf accuracy < 2334.15756638 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 4.0 negative rho (up, down): 2.486E+01 0.000E+00 total cpu time spent up to now is 410.7 secs total energy = -529.76805461 Ry Harris-Foulkes estimate = -580.07759571 Ry estimated scf accuracy < 1058.52953847 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 4.1 negative rho (up, down): 2.339E+01 0.000E+00 total cpu time spent up to now is 436.5 secs total energy = -484.45303682 Ry Harris-Foulkes estimate = -621.20162759 Ry estimated scf accuracy < 1891.36194127 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 5.0 negative rho (up, down): 4.500E+01 0.000E+00 total cpu time spent up to now is 464.4 secs total energy = -504.18858829 Ry Harris-Foulkes estimate = -616.21821303 Ry estimated scf accuracy < 1300.26697775 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 4.0 negative rho (up, down): 8.765E+01 0.000E+00 total cpu time spent up to now is 489.2 secs total energy = -399.60628386 Ry Harris-Foulkes estimate = -792.85518084 Ry estimated scf accuracy < 2674.20299828 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 9.8 negative rho (up, down): 4.989E+01 0.000E+00 total cpu time spent up to now is 532.6 secs total energy = -476.76550227 Ry Harris-Foulkes estimate = -1469.66072630 Ry estimated scf accuracy < 4680.43426307 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 8.0 negative rho (up, down): 2.789E+01 0.000E+00 total cpu time spent up to now is 574.6 secs total energy = -316.59977830 Ry Harris-Foulkes estimate = -794.78669108 Ry estimated scf accuracy < 2966.70554940 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 5.0 negative rho (up, down): 2.614E+01 0.000E+00 total cpu time spent up to now is 600.7 secs total energy = -482.03563258 Ry Harris-Foulkes estimate = -577.13862832 Ry estimated scf accuracy < 972.19299867 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 5.2 negative rho (up, down): 2.175E+01 0.000E+00 total cpu time spent up to now is 619.2 secs total energy = -532.97065617 Ry Harris-Foulkes estimate = -550.92595156 Ry estimated scf accuracy < 45.61100661 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 3.0 negative rho (up, down): 2.285E+01 0.000E+00 total cpu time spent up to now is 639.7 secs total energy = -533.33801544 Ry Harris-Foulkes estimate = -537.62831841 Ry estimated scf accuracy < 20.14671731 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 3.2 negative rho (up, down): 2.019E+01 0.000E+00 total cpu time spent up to now is 658.5 secs total energy = -528.00855427 Ry Harris-Foulkes estimate = -537.82195402 Ry estimated scf accuracy < 59.03762993 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 3.1 negative rho (up, down): 2.213E+01 0.000E+00 total cpu time spent up to now is 678.5 secs total energy = -528.00011569 Ry Harris-Foulkes estimate = -534.87216527 Ry estimated scf accuracy < 17.74753542 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 4.0 negative rho (up, down): 2.229E+01 0.000E+00 total cpu time spent up to now is 702.2 secs total energy = -524.66211910 Ry Harris-Foulkes estimate = -539.55221244 Ry estimated scf accuracy < 82.64267829 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-03, avg # of iterations = 3.9 negative rho (up, down): 2.162E+01 0.000E+00 total cpu time spent up to now is 724.3 secs total energy = -533.55748637 Ry Harris-Foulkes estimate = -533.85720898 Ry estimated scf accuracy < 5.14777787 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 3.1 negative rho (up, down): 2.190E+01 0.000E+00 total cpu time spent up to now is 740.9 secs total energy = -534.47343897 Ry Harris-Foulkes estimate = -534.75930994 Ry estimated scf accuracy < 26.10458509 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 1.0 negative rho (up, down): 2.212E+01 0.000E+00 total cpu time spent up to now is 752.0 secs total energy = -534.43474743 Ry Harris-Foulkes estimate = -534.53614337 Ry estimated scf accuracy < 21.86091926 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 1.0 negative rho (up, down): 2.292E+01 0.000E+00 total cpu time spent up to now is 763.1 secs total energy = -533.59703560 Ry Harris-Foulkes estimate = -534.49404360 Ry estimated scf accuracy < 19.62798269 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 2.0 negative rho (up, down): 2.310E+01 0.000E+00 total cpu time spent up to now is 776.3 secs total energy = -534.06016042 Ry Harris-Foulkes estimate = -534.34677041 Ry estimated scf accuracy < 6.05318269 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 1.0 negative rho (up, down): 2.284E+01 0.000E+00 total cpu time spent up to now is 787.4 secs total energy = -534.06981620 Ry Harris-Foulkes estimate = -534.26324180 Ry estimated scf accuracy < 3.21486630 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 2.0 negative rho (up, down): 2.234E+01 0.000E+00 total cpu time spent up to now is 800.0 secs total energy = -534.26080366 Ry Harris-Foulkes estimate = -534.37253261 Ry estimated scf accuracy < 3.53016758 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 3.1 negative rho (up, down): 2.199E+01 0.000E+00 total cpu time spent up to now is 817.6 secs total energy = -530.74467909 Ry Harris-Foulkes estimate = -535.31660994 Ry estimated scf accuracy < 28.08041151 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 4.0 negative rho (up, down): 2.515E+01 0.000E+00 total cpu time spent up to now is 842.0 secs total energy = -515.57637461 Ry Harris-Foulkes estimate = -541.50323633 Ry estimated scf accuracy < 434.50947698 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 5.4 negative rho (up, down): 2.308E+01 0.000E+00 total cpu time spent up to now is 862.7 secs total energy = -533.25480422 Ry Harris-Foulkes estimate = -534.10427250 Ry estimated scf accuracy < 4.54801025 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 3.0 negative rho (up, down): 2.273E+01 0.000E+00 total cpu time spent up to now is 877.3 secs total energy = -534.09446967 Ry Harris-Foulkes estimate = -533.93146510 Ry estimated scf accuracy < 0.89933466 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-04, avg # of iterations = 5.2 negative rho (up, down): 2.321E+01 0.000E+00 total cpu time spent up to now is 902.4 secs total energy = -533.32592908 Ry Harris-Foulkes estimate = -534.63578608 Ry estimated scf accuracy < 6.67995369 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-04, avg # of iterations = 3.8 negative rho (up, down): 2.305E+01 0.000E+00 total cpu time spent up to now is 923.7 secs total energy = -534.12448034 Ry Harris-Foulkes estimate = -534.11210457 Ry estimated scf accuracy < 0.70396027 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 2.0 negative rho (up, down): 2.306E+01 0.000E+00 total cpu time spent up to now is 936.3 secs total energy = -534.16214570 Ry Harris-Foulkes estimate = -534.20282168 Ry estimated scf accuracy < 0.40661152 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 1.0 negative rho (up, down): 2.319E+01 0.000E+00 total cpu time spent up to now is 947.4 secs total energy = -534.13165731 Ry Harris-Foulkes estimate = -534.17515371 Ry estimated scf accuracy < 0.31002710 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 2.0 negative rho (up, down): 2.312E+01 0.000E+00 total cpu time spent up to now is 960.6 secs total energy = -534.12798895 Ry Harris-Foulkes estimate = -534.17534690 Ry estimated scf accuracy < 0.41761428 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 2.0 negative rho (up, down): 2.320E+01 0.000E+00 total cpu time spent up to now is 973.3 secs total energy = -534.11199943 Ry Harris-Foulkes estimate = -534.15799439 Ry estimated scf accuracy < 0.26315387 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 2.0 negative rho (up, down): 2.290E+01 0.000E+00 total cpu time spent up to now is 986.4 secs total energy = -534.13595369 Ry Harris-Foulkes estimate = -534.14595507 Ry estimated scf accuracy < 0.16952529 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 4.5 negative rho (up, down): 2.312E+01 0.000E+00 total cpu time spent up to now is 1011.3 secs total energy = -533.94410952 Ry Harris-Foulkes estimate = -534.33064051 Ry estimated scf accuracy < 1.94010180 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 4.5 negative rho (up, down): 2.308E+01 0.000E+00 total cpu time spent up to now is 1035.2 secs total energy = -534.16391507 Ry Harris-Foulkes estimate = -534.11484909 Ry estimated scf accuracy < 0.04700665 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-05, avg # of iterations = 3.0 negative rho (up, down): 2.308E+01 0.000E+00 total cpu time spent up to now is 1050.4 secs total energy = -534.16981424 Ry Harris-Foulkes estimate = -534.17246174 Ry estimated scf accuracy < 0.01201299 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 5.1 negative rho (up, down): 2.307E+01 0.000E+00 total cpu time spent up to now is 1069.1 secs total energy = -534.17525131 Ry Harris-Foulkes estimate = -534.17283772 Ry estimated scf accuracy < 0.00524648 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 3.9 negative rho (up, down): 2.309E+01 0.000E+00 total cpu time spent up to now is 1087.3 secs total energy = -534.16933167 Ry Harris-Foulkes estimate = -534.17697161 Ry estimated scf accuracy < 0.00707922 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 3.0 negative rho (up, down): 2.309E+01 0.000E+00 total cpu time spent up to now is 1102.8 secs total energy = -534.17097563 Ry Harris-Foulkes estimate = -534.17046575 Ry estimated scf accuracy < 0.00317503 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 4.0 negative rho (up, down): 2.307E+01 0.000E+00 total cpu time spent up to now is 1124.4 secs total energy = -534.17192070 Ry Harris-Foulkes estimate = -534.17309643 Ry estimated scf accuracy < 0.02039427 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 3.8 negative rho (up, down): 2.308E+01 0.000E+00 total cpu time spent up to now is 1147.0 secs total energy = -534.17157889 Ry Harris-Foulkes estimate = -534.17480790 Ry estimated scf accuracy < 0.00583885 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 3.0 negative rho (up, down): 2.307E+01 0.000E+00 total cpu time spent up to now is 1164.0 secs total energy = -534.17456443 Ry Harris-Foulkes estimate = -534.17272831 Ry estimated scf accuracy < 0.00152594 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 3.0 negative rho (up, down): 2.308E+01 0.000E+00 total cpu time spent up to now is 1181.5 secs total energy = -534.17480168 Ry Harris-Foulkes estimate = -534.17514298 Ry estimated scf accuracy < 0.00294846 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 3.0 negative rho (up, down): 2.307E+01 0.000E+00 total cpu time spent up to now is 1195.4 secs total energy = -534.17686700 Ry Harris-Foulkes estimate = -534.17501394 Ry estimated scf accuracy < 0.00238226 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 1.0 negative rho (up, down): 2.307E+01 0.000E+00 total cpu time spent up to now is 1206.5 secs total energy = -534.17685717 Ry Harris-Foulkes estimate = -534.17690062 Ry estimated scf accuracy < 0.00184223 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.0 negative rho (up, down): 2.307E+01 0.000E+00 total cpu time spent up to now is 1218.9 secs total energy = -534.17575989 Ry Harris-Foulkes estimate = -534.17700329 Ry estimated scf accuracy < 0.00187969 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.2 negative rho (up, down): 2.306E+01 0.000E+00 total cpu time spent up to now is 1232.3 secs total energy = -534.17782731 Ry Harris-Foulkes estimate = -534.17598380 Ry estimated scf accuracy < 0.00134574 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.1 negative rho (up, down): 2.307E+01 0.000E+00 total cpu time spent up to now is 1251.0 secs total energy = -534.17569461 Ry Harris-Foulkes estimate = -534.17856689 Ry estimated scf accuracy < 0.00722027 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.0 negative rho (up, down): 2.306E+01 0.000E+00 total cpu time spent up to now is 1267.6 secs total energy = -534.17632001 Ry Harris-Foulkes estimate = -534.17612439 Ry estimated scf accuracy < 0.00297623 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.3 negative rho (up, down): 2.306E+01 0.000E+00 total cpu time spent up to now is 1288.0 secs total energy = -534.18011385 Ry Harris-Foulkes estimate = -534.17733969 Ry estimated scf accuracy < 0.00357706 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 4.0 negative rho (up, down): 2.306E+01 0.000E+00 total cpu time spent up to now is 1311.1 secs total energy = -534.17804389 Ry Harris-Foulkes estimate = -534.18143659 Ry estimated scf accuracy < 0.02353008 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.0 negative rho (up, down): 2.305E+01 0.000E+00 total cpu time spent up to now is 1327.2 secs total energy = -534.17748463 Ry Harris-Foulkes estimate = -534.17841863 Ry estimated scf accuracy < 0.01101657 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.4 negative rho (up, down): 2.303E+01 0.000E+00 total cpu time spent up to now is 1347.2 secs total energy = -534.18454538 Ry Harris-Foulkes estimate = -534.17836996 Ry estimated scf accuracy < 0.00342464 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.0 negative rho (up, down): 2.305E+01 0.000E+00 total cpu time spent up to now is 1368.3 secs total energy = -534.18034809 Ry Harris-Foulkes estimate = -534.18587176 Ry estimated scf accuracy < 0.00749312 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.3 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1389.0 secs total energy = -534.18368854 Ry Harris-Foulkes estimate = -534.18137299 Ry estimated scf accuracy < 0.00064901 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-07, avg # of iterations = 3.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1404.6 secs total energy = -534.18496631 Ry Harris-Foulkes estimate = -534.18385335 Ry estimated scf accuracy < 0.00063396 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-07, avg # of iterations = 3.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1419.1 secs total energy = -534.18528110 Ry Harris-Foulkes estimate = -534.18507955 Ry estimated scf accuracy < 0.00033005 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.0 negative rho (up, down): 2.303E+01 0.000E+00 total cpu time spent up to now is 1431.4 secs total energy = -534.18577267 Ry Harris-Foulkes estimate = -534.18530915 Ry estimated scf accuracy < 0.00038505 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.0 negative rho (up, down): 2.303E+01 0.000E+00 total cpu time spent up to now is 1443.7 secs total energy = -534.18755813 Ry Harris-Foulkes estimate = -534.18580577 Ry estimated scf accuracy < 0.00051662 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.4 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1465.5 secs total energy = -534.18387779 Ry Harris-Foulkes estimate = -534.18800268 Ry estimated scf accuracy < 0.00366903 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 4.0 negative rho (up, down): 2.303E+01 0.000E+00 total cpu time spent up to now is 1488.5 secs total energy = -534.18542302 Ry Harris-Foulkes estimate = -534.18441821 Ry estimated scf accuracy < 0.00149663 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1506.1 secs total energy = -534.18413535 Ry Harris-Foulkes estimate = -534.18556463 Ry estimated scf accuracy < 0.00059478 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 negative rho (up, down): 2.305E+01 0.000E+00 total cpu time spent up to now is 1524.1 secs total energy = -534.18176149 Ry Harris-Foulkes estimate = -534.18431090 Ry estimated scf accuracy < 0.00052724 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1542.6 secs total energy = -534.18353213 Ry Harris-Foulkes estimate = -534.18195237 Ry estimated scf accuracy < 0.00075895 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.2 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1560.9 secs total energy = -534.18399090 Ry Harris-Foulkes estimate = -534.18370190 Ry estimated scf accuracy < 0.00078417 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 1.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1572.1 secs total energy = -534.18521503 Ry Harris-Foulkes estimate = -534.18399651 Ry estimated scf accuracy < 0.00058924 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1587.5 secs total energy = -534.18515034 Ry Harris-Foulkes estimate = -534.18528584 Ry estimated scf accuracy < 0.00073597 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1603.0 secs total energy = -534.18461638 Ry Harris-Foulkes estimate = -534.18523753 Ry estimated scf accuracy < 0.00053736 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.0 negative rho (up, down): 2.303E+01 0.000E+00 total cpu time spent up to now is 1615.1 secs total energy = -534.18599084 Ry Harris-Foulkes estimate = -534.18463499 Ry estimated scf accuracy < 0.00066410 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.9 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1630.1 secs total energy = -534.18434023 Ry Harris-Foulkes estimate = -534.18605723 Ry estimated scf accuracy < 0.00116462 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.8 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1645.4 secs total energy = -534.18473835 Ry Harris-Foulkes estimate = -534.18440188 Ry estimated scf accuracy < 0.00069390 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 negative rho (up, down): 2.303E+01 0.000E+00 total cpu time spent up to now is 1661.7 secs total energy = -534.18586905 Ry Harris-Foulkes estimate = -534.18482522 Ry estimated scf accuracy < 0.00129208 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 4.0 negative rho (up, down): 2.303E+01 0.000E+00 total cpu time spent up to now is 1684.3 secs total energy = -534.18534854 Ry Harris-Foulkes estimate = -534.18639630 Ry estimated scf accuracy < 0.00247095 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.1 negative rho (up, down): 2.303E+01 0.000E+00 total cpu time spent up to now is 1702.9 secs total energy = -534.18592720 Ry Harris-Foulkes estimate = -534.18555221 Ry estimated scf accuracy < 0.00412188 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.0 negative rho (up, down): 2.303E+01 0.000E+00 total cpu time spent up to now is 1715.4 secs total energy = -534.18530153 Ry Harris-Foulkes estimate = -534.18596240 Ry estimated scf accuracy < 0.00460099 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1731.1 secs total energy = -534.18461109 Ry Harris-Foulkes estimate = -534.18538920 Ry estimated scf accuracy < 0.00255054 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1747.4 secs total energy = -534.18364720 Ry Harris-Foulkes estimate = -534.18471583 Ry estimated scf accuracy < 0.00410675 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 4.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1769.3 secs total energy = -534.18395831 Ry Harris-Foulkes estimate = -534.18399405 Ry estimated scf accuracy < 0.00854325 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 negative rho (up, down): 2.303E+01 0.000E+00 total cpu time spent up to now is 1783.4 secs total energy = -534.18552378 Ry Harris-Foulkes estimate = -534.18402702 Ry estimated scf accuracy < 0.00958584 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1799.3 secs total energy = -534.18260968 Ry Harris-Foulkes estimate = -534.18560999 Ry estimated scf accuracy < 0.01328400 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 4.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1822.9 secs total energy = -534.18027713 Ry Harris-Foulkes estimate = -534.18346432 Ry estimated scf accuracy < 0.01047617 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 5.0 negative rho (up, down): 2.304E+01 0.000E+00 total cpu time spent up to now is 1850.1 secs total energy = -534.18111153 Ry Harris-Foulkes estimate = -534.18453904 Ry estimated scf accuracy < 0.02103464 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Sb2O3.save init_run : 5.22s CPU 5.41s WALL ( 1 calls) electrons : 1825.88s CPU 1842.44s WALL ( 1 calls) Called by init_run: wfcinit : 4.84s CPU 4.95s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 1623.56s CPU 1637.95s WALL ( 100 calls) sum_band : 188.55s CPU 190.64s WALL ( 100 calls) v_of_rho : 0.72s CPU 0.72s WALL ( 101 calls) v_h : 0.06s CPU 0.06s WALL ( 101 calls) v_xc : 0.66s CPU 0.65s WALL ( 101 calls) newd : 11.80s CPU 11.84s WALL ( 101 calls) mix_rho : 0.69s CPU 0.69s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.88s CPU 3.00s WALL ( 4824 calls) cegterg : 1581.37s CPU 1594.38s WALL ( 2400 calls) Called by sum_band: sum_band:bec : 27.27s CPU 27.43s WALL ( 2400 calls) addusdens : 5.26s CPU 5.27s WALL ( 100 calls) Called by *egterg: h_psi : 927.96s CPU 939.71s WALL ( 10455 calls) s_psi : 110.23s CPU 110.40s WALL ( 10455 calls) g_psi : 1.39s CPU 1.41s WALL ( 8031 calls) cdiaghg : 355.50s CPU 356.50s WALL ( 10431 calls) cegterg:over : 78.94s CPU 78.94s WALL ( 8031 calls) cegterg:upda : 51.24s CPU 51.31s WALL ( 8031 calls) cegterg:last : 23.36s CPU 23.18s WALL ( 2659 calls) cdiaghg:chol : 17.62s CPU 17.50s WALL ( 10431 calls) cdiaghg:inve : 13.29s CPU 13.49s WALL ( 10431 calls) cdiaghg:para : 26.77s CPU 27.15s WALL ( 20862 calls) Called by h_psi: h_psi:vloc : 726.00s CPU 737.70s WALL ( 10455 calls) h_psi:vnl : 199.88s CPU 200.02s WALL ( 10455 calls) add_vuspsi : 100.72s CPU 100.44s WALL ( 10455 calls) General routines calbec : 131.76s CPU 132.17s WALL ( 12855 calls) fft : 1.79s CPU 1.83s WALL ( 3123 calls) ffts : 0.35s CPU 0.30s WALL ( 804 calls) fftw : 809.85s CPU 823.34s WALL ( 4590876 calls) interpolate : 0.77s CPU 0.78s WALL ( 804 calls) davcio : 0.01s CPU 0.05s WALL ( 42 calls) Parallel routines fft_scatter : 491.45s CPU 500.26s WALL ( 4594803 calls) PWSCF : 30m32.60s CPU 30m57.39s WALL This run was terminated on: 9: 4:23 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=