Program PWSCF v.5.1.1 starts on 8Dec2015 at 4:58:22 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 36 11 2740 1266 221 Max 61 37 12 2745 1283 224 Sum 2903 1747 539 131605 61207 10687 bravais-lattice index = 14 lattice parameter (alat) = 13.6519 a.u. unit-cell volume = 1079.7237 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.651867 celldm(2)= 1.000000 celldm(3)= 0.806339 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.850310 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.850310 0.526282 0.000000 ) a(3) = ( 0.000000 0.000000 0.806339 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.615691 -0.000000 ) b(2) = ( 0.000000 1.900120 -0.000000 ) b(3) = ( 0.000000 0.000000 1.240173 ) PseudoPot. # 1 for O read from file: /home/autes/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 Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for W read from file: /home/autes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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) Ba 10.00 137.32700 Ba( 1.00) W 14.00 183.84000 W( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( -0.4031695 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.3100433), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.6200866), wk = 0.0069444 k( 4) = ( 0.0000000 0.3166867 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.3166867 0.3100433), wk = 0.0277778 k( 6) = ( 0.0000000 0.3166867 -0.6200866), wk = 0.0138889 k( 7) = ( 0.0000000 0.6333735 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.6333735 0.3100433), wk = 0.0277778 k( 9) = ( 0.0000000 0.6333735 -0.6200866), wk = 0.0138889 k( 10) = ( 0.0000000 -0.9500602 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.9500602 0.3100433), wk = 0.0138889 k( 12) = ( 0.0000000 -0.9500602 -0.6200866), wk = 0.0069444 k( 13) = ( 0.1666667 0.2692819 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.2692819 0.3100433), wk = 0.0277778 k( 15) = ( 0.1666667 0.2692819 -0.6200866), wk = 0.0138889 k( 16) = ( 0.1666667 0.5859686 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.5859686 0.3100433), wk = 0.0277778 k( 18) = ( 0.1666667 0.5859686 -0.6200866), wk = 0.0138889 k( 19) = ( 0.1666667 0.9026553 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.9026553 0.3100433), wk = 0.0277778 k( 21) = ( 0.1666667 0.9026553 -0.6200866), wk = 0.0138889 k( 22) = ( 0.1666667 -0.6807784 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.6807784 0.3100433), wk = 0.0277778 k( 24) = ( 0.1666667 -0.6807784 -0.6200866), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3640916 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3640916 0.3100433), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3640916 -0.6200866), wk = 0.0138889 k( 28) = ( 0.1666667 -0.0474049 0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.0474049 0.3100433), wk = 0.0277778 k( 30) = ( 0.1666667 -0.0474049 -0.6200866), wk = 0.0138889 k( 31) = ( 0.3333333 0.5385637 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.5385637 0.3100433), wk = 0.0277778 k( 33) = ( 0.3333333 0.5385637 -0.6200866), wk = 0.0138889 k( 34) = ( 0.3333333 0.8552504 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.8552504 0.3100433), wk = 0.0277778 k( 36) = ( 0.3333333 0.8552504 -0.6200866), wk = 0.0138889 k( 37) = ( 0.3333333 1.1719372 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 1.1719372 0.3100433), wk = 0.0277778 k( 39) = ( 0.3333333 1.1719372 -0.6200866), wk = 0.0138889 k( 40) = ( 0.3333333 -0.4114965 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.4114965 0.3100433), wk = 0.0277778 k( 42) = ( 0.3333333 -0.4114965 -0.6200866), wk = 0.0138889 k( 43) = ( 0.3333333 -0.0948098 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.0948098 0.3100433), wk = 0.0277778 k( 45) = ( 0.3333333 -0.0948098 -0.6200866), wk = 0.0138889 k( 46) = ( 0.3333333 0.2218770 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 0.2218770 0.3100433), wk = 0.0277778 k( 48) = ( 0.3333333 0.2218770 -0.6200866), wk = 0.0138889 k( 49) = ( -0.5000000 -0.8078456 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.8078456 0.3100433), wk = 0.0138889 k( 51) = ( -0.5000000 -0.8078456 -0.6200866), wk = 0.0069444 k( 52) = ( -0.5000000 -0.4911588 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 -0.4911588 0.3100433), wk = 0.0277778 k( 54) = ( -0.5000000 -0.4911588 -0.6200866), wk = 0.0138889 k( 55) = ( -0.5000000 -0.1744721 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 -0.1744721 0.3100433), wk = 0.0277778 k( 57) = ( -0.5000000 -0.1744721 -0.6200866), wk = 0.0138889 k( 58) = ( -0.5000000 -1.7579058 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -1.7579058 0.3100433), wk = 0.0138889 k( 60) = ( -0.5000000 -1.7579058 -0.6200866), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 42) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 49) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0138889 k( 51) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0069444 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 54) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 57) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 131605 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 61207 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 336, 116) NL pseudopotentials 0.64 Mb ( 168, 250) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2742) G-vector shells 0.01 Mb ( 1401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.38 Mb ( 336, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 0.89 Mb ( 250, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.96477, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 74.3 secs per-process dynamical memory: 103.1 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 negative rho (up, down): 5.167E-02 0.000E+00 total cpu time spent up to now is 181.8 secs total energy = -700.93759862 Ry Harris-Foulkes estimate = -703.54811594 Ry estimated scf accuracy < 6.17120436 Ry iteration # 2 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.067E+01 0.000E+00 total cpu time spent up to now is 303.9 secs total energy = -686.92517197 Ry Harris-Foulkes estimate = -703.08667838 Ry estimated scf accuracy < 5296.77024952 Ry iteration # 3 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.947E+02 0.000E+00 total cpu time spent up to now is 467.0 secs total energy = -496.27027792 Ry Harris-Foulkes estimate = -752.73429543 Ry estimated scf accuracy < 386690.49558140 Ry iteration # 4 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.5 negative rho (up, down): 2.503E+02 0.000E+00 total cpu time spent up to now is 726.8 secs total energy = -368.98838684 Ry Harris-Foulkes estimate = -986.10792737 Ry estimated scf accuracy < 870226.41193711 Ry iteration # 5 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.899E+02 0.000E+00 total cpu time spent up to now is 924.6 secs total energy = -230.96285789 Ry Harris-Foulkes estimate = -890.80388894 Ry estimated scf accuracy < 756442.20051592 Ry iteration # 6 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.563E+02 0.000E+00 total cpu time spent up to now is 1125.2 secs total energy = -561.36836155 Ry Harris-Foulkes estimate = -937.00892927 Ry estimated scf accuracy < 901851.48297053 Ry iteration # 7 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.2 negative rho (up, down): 1.930E+02 0.000E+00 total cpu time spent up to now is 1335.1 secs total energy = -548.54100373 Ry Harris-Foulkes estimate = -686.39749034 Ry estimated scf accuracy < 261160.79772353 Ry iteration # 8 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.048E+02 0.000E+00 total cpu time spent up to now is 1518.6 secs total energy = -380.83233690 Ry Harris-Foulkes estimate = -777.56503943 Ry estimated scf accuracy < 740134.22126374 Ry iteration # 9 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.790E+02 0.000E+00 total cpu time spent up to now is 1675.4 secs total energy = -434.88072161 Ry Harris-Foulkes estimate = -835.84017846 Ry estimated scf accuracy < 834048.65835964 Ry iteration # 10 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.3 negative rho (up, down): 1.405E+02 0.000E+00 total cpu time spent up to now is 1872.4 secs total energy = -606.79338204 Ry Harris-Foulkes estimate = -749.87767337 Ry estimated scf accuracy < 419968.39041576 Ry iteration # 11 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.9 negative rho (up, down): 1.803E+02 0.000E+00 total cpu time spent up to now is 2044.7 secs total energy = -536.08170504 Ry Harris-Foulkes estimate = -698.86625034 Ry estimated scf accuracy < 293861.39458286 Ry iteration # 12 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.487E+02 0.000E+00 total cpu time spent up to now is 2206.9 secs total energy = -486.50556024 Ry Harris-Foulkes estimate = -854.13501086 Ry estimated scf accuracy < 795373.22973865 Ry iteration # 13 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 3.273E+02 0.000E+00 total cpu time spent up to now is 2358.2 secs total energy = -248.67800263 Ry Harris-Foulkes estimate = -842.42972034 Ry estimated scf accuracy < 845043.89651287 Ry iteration # 14 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.245E+02 0.000E+00 total cpu time spent up to now is 2513.5 secs total energy = -313.26667773 Ry Harris-Foulkes estimate = -863.16686993 Ry estimated scf accuracy < 820496.41693087 Ry iteration # 15 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.534E+02 0.000E+00 total cpu time spent up to now is 2688.3 secs total energy = -489.30597169 Ry Harris-Foulkes estimate = -864.23040747 Ry estimated scf accuracy < 827503.02481016 Ry iteration # 16 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 3.722E+02 0.000E+00 total cpu time spent up to now is 2839.1 secs total energy = -26.43167957 Ry Harris-Foulkes estimate = -763.37354694 Ry estimated scf accuracy < 735724.19880658 Ry iteration # 17 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.4 negative rho (up, down): 2.106E+02 0.000E+00 total cpu time spent up to now is 3026.0 secs total energy = -227.35100027 Ry Harris-Foulkes estimate = -1448.11829703 Ry estimated scf accuracy < 902974.70346160 Ry iteration # 18 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.126E+02 0.000E+00 total cpu time spent up to now is 3178.9 secs total energy = -655.18471512 Ry Harris-Foulkes estimate = -911.92865358 Ry estimated scf accuracy < 471758.94188722 Ry iteration # 19 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 2.732E+02 0.000E+00 total cpu time spent up to now is 3328.2 secs total energy = -412.84960293 Ry Harris-Foulkes estimate = -736.40710032 Ry estimated scf accuracy < 390437.53813780 Ry iteration # 20 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.6 negative rho (up, down): 2.258E+02 0.000E+00 total cpu time spent up to now is 3499.7 secs total energy = -238.82199897 Ry Harris-Foulkes estimate = -883.01459582 Ry estimated scf accuracy < 818448.48530942 Ry iteration # 21 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 6.0 negative rho (up, down): 3.539E+02 0.000E+00 total cpu time spent up to now is 3678.5 secs total energy = 70.02322429 Ry Harris-Foulkes estimate = -2169.03992690 Ry estimated scf accuracy < 930703.33054999 Ry iteration # 22 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 7.913E+01 0.000E+00 total cpu time spent up to now is 3846.5 secs total energy = -29.62113845 Ry Harris-Foulkes estimate = -1115.55574499 Ry estimated scf accuracy < 884356.71055468 Ry iteration # 23 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.611E+02 0.000E+00 total cpu time spent up to now is 4012.0 secs total energy = -191.81146004 Ry Harris-Foulkes estimate = -1265.13690181 Ry estimated scf accuracy < 897609.47901166 Ry iteration # 24 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.940E+02 0.000E+00 total cpu time spent up to now is 4170.5 secs total energy = -258.55670255 Ry Harris-Foulkes estimate = -918.29106347 Ry estimated scf accuracy < 898423.09213617 Ry iteration # 25 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.062E+02 0.000E+00 total cpu time spent up to now is 4329.7 secs total energy = -803.56044770 Ry Harris-Foulkes estimate = -912.81411694 Ry estimated scf accuracy < 882967.88427235 Ry iteration # 26 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 3.1 negative rho (up, down): 4.627E+02 0.000E+00 total cpu time spent up to now is 4447.4 secs total energy = -270.50412113 Ry Harris-Foulkes estimate = -884.28027137 Ry estimated scf accuracy < 813400.79485466 Ry iteration # 27 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.351E+02 0.000E+00 total cpu time spent up to now is 4625.3 secs total energy = -501.10516327 Ry Harris-Foulkes estimate = -772.92045739 Ry estimated scf accuracy < 733426.68413872 Ry iteration # 28 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.851E+02 0.000E+00 total cpu time spent up to now is 4790.3 secs total energy = -558.70664770 Ry Harris-Foulkes estimate = -755.40041243 Ry estimated scf accuracy < 416499.60102409 Ry iteration # 29 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 4.003E+02 0.000E+00 total cpu time spent up to now is 4965.6 secs total energy = -301.07403556 Ry Harris-Foulkes estimate = -1273.48745311 Ry estimated scf accuracy < 860108.41894033 Ry iteration # 30 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 2.577E+02 0.000E+00 total cpu time spent up to now is 5114.6 secs total energy = -433.75038122 Ry Harris-Foulkes estimate = -777.67543571 Ry estimated scf accuracy < 733553.71244293 Ry iteration # 31 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.026E+02 0.000E+00 total cpu time spent up to now is 5278.4 secs total energy = -628.02866903 Ry Harris-Foulkes estimate = -715.86021427 Ry estimated scf accuracy < 419500.46611958 Ry iteration # 32 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 3.331E+02 0.000E+00 total cpu time spent up to now is 5431.4 secs total energy = -603.58161115 Ry Harris-Foulkes estimate = -712.42388973 Ry estimated scf accuracy < 405034.31617061 Ry iteration # 33 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 3.071E+02 0.000E+00 total cpu time spent up to now is 5578.1 secs total energy = -479.41918155 Ry Harris-Foulkes estimate = -758.01991589 Ry estimated scf accuracy < 449204.26793492 Ry iteration # 34 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 4.378E+02 0.000E+00 total cpu time spent up to now is 5751.1 secs total energy = -262.89813028 Ry Harris-Foulkes estimate = -876.43818454 Ry estimated scf accuracy < 885190.16769402 Ry iteration # 35 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.397E+02 0.000E+00 total cpu time spent up to now is 5900.9 secs total energy = -498.84126940 Ry Harris-Foulkes estimate = -765.16930576 Ry estimated scf accuracy < 677442.07028693 Ry iteration # 36 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 3.426E+02 0.000E+00 total cpu time spent up to now is 6068.6 secs total energy = -609.10002670 Ry Harris-Foulkes estimate = -740.14487184 Ry estimated scf accuracy < 431290.56826873 Ry iteration # 37 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.1 negative rho (up, down): 4.332E+02 0.000E+00 total cpu time spent up to now is 6223.6 secs total energy = -418.00242632 Ry Harris-Foulkes estimate = -680.08832546 Ry estimated scf accuracy < 392621.98486734 Ry iteration # 38 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.545E+02 0.000E+00 total cpu time spent up to now is 6370.3 secs total energy = -418.07424860 Ry Harris-Foulkes estimate = -719.55678895 Ry estimated scf accuracy < 442991.52269916 Ry iteration # 39 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 3.748E+02 0.000E+00 total cpu time spent up to now is 6518.9 secs total energy = -490.91645924 Ry Harris-Foulkes estimate = -891.28586642 Ry estimated scf accuracy < 718144.88633973 Ry iteration # 40 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 4.009E+02 0.000E+00 total cpu time spent up to now is 6693.7 secs total energy = -346.07752993 Ry Harris-Foulkes estimate = -784.54694806 Ry estimated scf accuracy < 518435.23956629 Ry iteration # 41 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 4.601E+02 0.000E+00 total cpu time spent up to now is 6905.9 secs total energy = -36.45047096 Ry Harris-Foulkes estimate = -920.71283368 Ry estimated scf accuracy < 858196.52170293 Ry iteration # 42 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.369E+02 0.000E+00 total cpu time spent up to now is 7074.7 secs total energy = -226.35982724 Ry Harris-Foulkes estimate = -1006.95577988 Ry estimated scf accuracy < 919337.47315913 Ry iteration # 43 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 3.353E+02 0.000E+00 total cpu time spent up to now is 7232.4 secs total energy = -317.11359180 Ry Harris-Foulkes estimate = -873.12890612 Ry estimated scf accuracy < 833040.76657791 Ry iteration # 44 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 4.252E+02 0.000E+00 total cpu time spent up to now is 7398.8 secs total energy = -169.12760837 Ry Harris-Foulkes estimate = -968.75831832 Ry estimated scf accuracy < 878856.88892195 Ry iteration # 45 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.135E+02 0.000E+00 total cpu time spent up to now is 7565.1 secs total energy = -409.29320388 Ry Harris-Foulkes estimate = -952.29161820 Ry estimated scf accuracy < 787358.08637277 Ry iteration # 46 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.962E+02 0.000E+00 total cpu time spent up to now is 7765.8 secs total energy = -556.97222067 Ry Harris-Foulkes estimate = -787.63604359 Ry estimated scf accuracy < 583331.27449741 Ry iteration # 47 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.1 negative rho (up, down): 3.427E+02 0.000E+00 total cpu time spent up to now is 7993.2 secs total energy = -394.86471321 Ry Harris-Foulkes estimate = -684.80778865 Ry estimated scf accuracy < 392876.77666905 Ry iteration # 48 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.402E+02 0.000E+00 total cpu time spent up to now is 8170.5 secs total energy = -516.57922385 Ry Harris-Foulkes estimate = -814.85910938 Ry estimated scf accuracy < 512820.32423463 Ry iteration # 49 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.717E+02 0.000E+00 total cpu time spent up to now is 8417.2 secs total energy = -516.63818708 Ry Harris-Foulkes estimate = -738.38707257 Ry estimated scf accuracy < 417262.69978158 Ry iteration # 50 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.1 negative rho (up, down): 3.151E+02 0.000E+00 total cpu time spent up to now is 8618.2 secs total energy = -456.21374794 Ry Harris-Foulkes estimate = -764.92407340 Ry estimated scf accuracy < 742730.20557755 Ry iteration # 51 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 3.215E+02 0.000E+00 total cpu time spent up to now is 8792.0 secs total energy = -431.21318907 Ry Harris-Foulkes estimate = -798.63515815 Ry estimated scf accuracy < 719660.20002081 Ry iteration # 52 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.8 negative rho (up, down): 2.164E+02 0.000E+00 total cpu time spent up to now is 9001.1 secs total energy = -472.03280807 Ry Harris-Foulkes estimate = -724.85125637 Ry estimated scf accuracy < 593644.29461949 Ry iteration # 53 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.533E+02 0.000E+00 total cpu time spent up to now is 9153.9 secs total energy = -449.58412781 Ry Harris-Foulkes estimate = -744.26216535 Ry estimated scf accuracy < 758156.12190011 Ry iteration # 54 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.9 negative rho (up, down): 2.291E+02 0.000E+00 total cpu time spent up to now is 9370.8 secs total energy = -506.20676868 Ry Harris-Foulkes estimate = -715.90453212 Ry estimated scf accuracy < 406632.83617566 Ry iteration # 55 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 3.945E+02 0.000E+00 total cpu time spent up to now is 9522.6 secs total energy = -151.93162103 Ry Harris-Foulkes estimate = -857.01245291 Ry estimated scf accuracy < 820852.34020447 Ry iteration # 56 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.474E+02 0.000E+00 total cpu time spent up to now is 9696.2 secs total energy = -433.57873342 Ry Harris-Foulkes estimate = -890.58105937 Ry estimated scf accuracy < 809831.96061570 Ry iteration # 57 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.949E+02 0.000E+00 total cpu time spent up to now is 9875.0 secs total energy = -312.32073862 Ry Harris-Foulkes estimate = -762.45475288 Ry estimated scf accuracy < 770319.05309907 Ry iteration # 58 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.225E+02 0.000E+00 total cpu time spent up to now is 10044.4 secs total energy = -256.30406559 Ry Harris-Foulkes estimate = -850.49807606 Ry estimated scf accuracy < 810418.36046385 Ry iteration # 59 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.771E+02 0.000E+00 total cpu time spent up to now is 10221.5 secs total energy = -561.78507607 Ry Harris-Foulkes estimate = -882.13315563 Ry estimated scf accuracy < 797650.69111340 Ry iteration # 60 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.1 negative rho (up, down): 3.463E+02 0.000E+00 total cpu time spent up to now is 10427.5 secs total energy = -446.81643336 Ry Harris-Foulkes estimate = -722.04133185 Ry estimated scf accuracy < 636018.90304644 Ry iteration # 61 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.841E+02 0.000E+00 total cpu time spent up to now is 10649.0 secs total energy = -229.39195991 Ry Harris-Foulkes estimate = -745.41088588 Ry estimated scf accuracy < 742178.67743501 Ry iteration # 62 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 6.0 negative rho (up, down): 1.955E+02 0.000E+00 total cpu time spent up to now is 10831.0 secs total energy = -424.95860620 Ry Harris-Foulkes estimate = -910.63485746 Ry estimated scf accuracy < 871201.27923725 Ry iteration # 63 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.1 negative rho (up, down): 3.362E+02 0.000E+00 total cpu time spent up to now is 10987.4 secs total energy = -357.95904792 Ry Harris-Foulkes estimate = -767.86983311 Ry estimated scf accuracy < 785572.35660069 Ry iteration # 64 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.018E+02 0.000E+00 total cpu time spent up to now is 11161.6 secs total energy = -450.44711369 Ry Harris-Foulkes estimate = -760.47801555 Ry estimated scf accuracy < 782714.09246110 Ry iteration # 65 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.339E+02 0.000E+00 total cpu time spent up to now is 11328.9 secs total energy = -681.75884635 Ry Harris-Foulkes estimate = -703.53397009 Ry estimated scf accuracy < 378241.92262707 Ry iteration # 66 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 3.806E+02 0.000E+00 total cpu time spent up to now is 11474.7 secs total energy = -228.24007800 Ry Harris-Foulkes estimate = -739.60540486 Ry estimated scf accuracy < 660525.54105054 Ry iteration # 67 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.268E+02 0.000E+00 total cpu time spent up to now is 11629.4 secs total energy = -590.25854394 Ry Harris-Foulkes estimate = -906.46802606 Ry estimated scf accuracy < 847668.79834825 Ry iteration # 68 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.642E+02 0.000E+00 total cpu time spent up to now is 11852.2 secs total energy = -335.62352470 Ry Harris-Foulkes estimate = -725.06382808 Ry estimated scf accuracy < 380351.64156490 Ry iteration # 69 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.781E+02 0.000E+00 total cpu time spent up to now is 12057.6 secs total energy = -621.22614744 Ry Harris-Foulkes estimate = -944.78348786 Ry estimated scf accuracy < 778803.38473071 Ry iteration # 70 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 3.538E+02 0.000E+00 total cpu time spent up to now is 12226.8 secs total energy = -386.46117915 Ry Harris-Foulkes estimate = -744.04239263 Ry estimated scf accuracy < 505112.86426200 Ry iteration # 71 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.932E+02 0.000E+00 total cpu time spent up to now is 12404.1 secs total energy = -489.50238646 Ry Harris-Foulkes estimate = -803.13075395 Ry estimated scf accuracy < 721254.89667700 Ry iteration # 72 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.464E+02 0.000E+00 total cpu time spent up to now is 12574.6 secs total energy = -629.57136444 Ry Harris-Foulkes estimate = -706.55037559 Ry estimated scf accuracy < 369155.25646155 Ry iteration # 73 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 2.520E+02 0.000E+00 total cpu time spent up to now is 12727.5 secs total energy = -487.54960392 Ry Harris-Foulkes estimate = -710.28444524 Ry estimated scf accuracy < 365138.82505212 Ry iteration # 74 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.344E+02 0.000E+00 total cpu time spent up to now is 12906.9 secs total energy = -446.93946210 Ry Harris-Foulkes estimate = -772.92179352 Ry estimated scf accuracy < 739782.14724519 Ry iteration # 75 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.754E+02 0.000E+00 total cpu time spent up to now is 13077.6 secs total energy = -537.88752791 Ry Harris-Foulkes estimate = -790.30522004 Ry estimated scf accuracy < 450649.00538482 Ry iteration # 76 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.1 negative rho (up, down): 2.342E+02 0.000E+00 total cpu time spent up to now is 13230.7 secs total energy = -369.09224660 Ry Harris-Foulkes estimate = -717.58823773 Ry estimated scf accuracy < 615905.51825657 Ry iteration # 77 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.181E+02 0.000E+00 total cpu time spent up to now is 13399.5 secs total energy = -412.52817625 Ry Harris-Foulkes estimate = -820.70399007 Ry estimated scf accuracy < 824278.71374070 Ry iteration # 78 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.632E+02 0.000E+00 total cpu time spent up to now is 13550.7 secs total energy = -442.79689715 Ry Harris-Foulkes estimate = -713.58050369 Ry estimated scf accuracy < 655046.21230808 Ry iteration # 79 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 1.773E+02 0.000E+00 total cpu time spent up to now is 13702.5 secs total energy = -644.16697383 Ry Harris-Foulkes estimate = -794.70737372 Ry estimated scf accuracy < 726418.29667661 Ry iteration # 80 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 4.025E+02 0.000E+00 total cpu time spent up to now is 13829.3 secs total energy = -148.81541218 Ry Harris-Foulkes estimate = -742.73962659 Ry estimated scf accuracy < 737896.68410942 Ry iteration # 81 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.709E+02 0.000E+00 total cpu time spent up to now is 13974.7 secs total energy = -515.76933333 Ry Harris-Foulkes estimate = -979.31578266 Ry estimated scf accuracy < 855318.97845473 Ry iteration # 82 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.9 negative rho (up, down): 2.583E+02 0.000E+00 total cpu time spent up to now is 14152.2 secs total energy = -566.86488495 Ry Harris-Foulkes estimate = -678.69277926 Ry estimated scf accuracy < 245167.61856993 Ry iteration # 83 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.3 negative rho (up, down): 1.809E+02 0.000E+00 total cpu time spent up to now is 14293.8 secs total energy = -594.18643534 Ry Harris-Foulkes estimate = -748.19311801 Ry estimated scf accuracy < 446446.10084330 Ry iteration # 84 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.702E+02 0.000E+00 total cpu time spent up to now is 14463.1 secs total energy = -296.34320951 Ry Harris-Foulkes estimate = -769.55369462 Ry estimated scf accuracy < 634440.39260779 Ry iteration # 85 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.020E+02 0.000E+00 total cpu time spent up to now is 14625.4 secs total energy = -519.23973303 Ry Harris-Foulkes estimate = -924.39651349 Ry estimated scf accuracy < 899673.07116991 Ry iteration # 86 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.914E+02 0.000E+00 total cpu time spent up to now is 14792.4 secs total energy = -515.50399268 Ry Harris-Foulkes estimate = -752.21090858 Ry estimated scf accuracy < 431872.38760111 Ry iteration # 87 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.952E+02 0.000E+00 total cpu time spent up to now is 14968.8 secs total energy = -142.15463189 Ry Harris-Foulkes estimate = -773.86517141 Ry estimated scf accuracy < 762403.36291302 Ry iteration # 88 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.865E+02 0.000E+00 total cpu time spent up to now is 15134.2 secs total energy = -572.19426981 Ry Harris-Foulkes estimate = -982.64941320 Ry estimated scf accuracy < 918383.77830024 Ry iteration # 89 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 3.381E+02 0.000E+00 total cpu time spent up to now is 15294.1 secs total energy = -429.35814223 Ry Harris-Foulkes estimate = -753.19288357 Ry estimated scf accuracy < 429898.78882771 Ry iteration # 90 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.313E+02 0.000E+00 total cpu time spent up to now is 15461.1 secs total energy = -330.13932846 Ry Harris-Foulkes estimate = -793.58579841 Ry estimated scf accuracy < 833160.99262122 Ry iteration # 91 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.071E+02 0.000E+00 total cpu time spent up to now is 15623.1 secs total energy = -466.41850553 Ry Harris-Foulkes estimate = -782.46863876 Ry estimated scf accuracy < 784509.89020438 Ry iteration # 92 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.1 negative rho (up, down): 3.225E+02 0.000E+00 total cpu time spent up to now is 15780.9 secs total energy = -336.99074556 Ry Harris-Foulkes estimate = -762.18417158 Ry estimated scf accuracy < 685598.71261115 Ry iteration # 93 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.460E+02 0.000E+00 total cpu time spent up to now is 15948.4 secs total energy = -425.78404621 Ry Harris-Foulkes estimate = -838.49779502 Ry estimated scf accuracy < 805649.79255543 Ry iteration # 94 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.1 negative rho (up, down): 2.187E+02 0.000E+00 total cpu time spent up to now is 16107.3 secs total energy = -621.00480261 Ry Harris-Foulkes estimate = -761.82351885 Ry estimated scf accuracy < 744826.65414503 Ry iteration # 95 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 3.179E+02 0.000E+00 total cpu time spent up to now is 16236.5 secs total energy = -338.42492406 Ry Harris-Foulkes estimate = -695.79368724 Ry estimated scf accuracy < 366580.31954755 Ry iteration # 96 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 2.381E+02 0.000E+00 total cpu time spent up to now is 16414.2 secs total energy = -532.73887405 Ry Harris-Foulkes estimate = -920.72544357 Ry estimated scf accuracy < 806532.98296520 Ry iteration # 97 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 3.818E+02 0.000E+00 total cpu time spent up to now is 16573.9 secs total energy = -330.45174863 Ry Harris-Foulkes estimate = -689.93607646 Ry estimated scf accuracy < 553375.41656810 Ry iteration # 98 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 1.402E+02 0.000E+00 total cpu time spent up to now is 16734.0 secs total energy = -581.05592428 Ry Harris-Foulkes estimate = -823.47091799 Ry estimated scf accuracy < 862430.13656141 Ry iteration # 99 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 4.0 negative rho (up, down): 3.081E+02 0.000E+00 total cpu time spent up to now is 16892.1 secs total energy = -396.69813719 Ry Harris-Foulkes estimate = -724.09305223 Ry estimated scf accuracy < 476808.24040927 Ry iteration #100 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 5.0 negative rho (up, down): 9.952E+01 0.000E+00 total cpu time spent up to now is 17050.9 secs total energy = -684.07742006 Ry Harris-Foulkes estimate = -773.27827089 Ry estimated scf accuracy < 453482.80381435 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file BaWO4.save init_run : 35.78s CPU 46.95s WALL ( 1 calls) electrons : 16683.48s CPU 16976.21s WALL ( 1 calls) Called by init_run: wfcinit : 24.49s CPU 25.50s WALL ( 1 calls) potinit : 0.47s CPU 1.95s WALL ( 1 calls) Called by electrons: c_bands : 15578.83s CPU 15855.80s WALL ( 100 calls) sum_band : 1048.46s CPU 1060.85s WALL ( 100 calls) v_of_rho : 2.39s CPU 3.24s WALL ( 101 calls) v_h : 0.17s CPU 0.22s WALL ( 101 calls) v_xc : 2.21s CPU 2.67s WALL ( 101 calls) newd : 50.73s CPU 50.94s WALL ( 101 calls) mix_rho : 2.27s CPU 3.56s WALL ( 100 calls) Called by c_bands: init_us_2 : 7.26s CPU 9.91s WALL ( 12060 calls) cegterg : 15407.50s CPU 15681.02s WALL ( 6000 calls) Called by sum_band: sum_band:bec : 73.85s CPU 76.77s WALL ( 6000 calls) addusdens : 21.26s CPU 21.42s WALL ( 100 calls) Called by *egterg: h_psi : 6622.97s CPU 6800.35s WALL ( 34870 calls) s_psi : 553.99s CPU 556.22s WALL ( 34870 calls) g_psi : 9.43s CPU 9.53s WALL ( 28810 calls) cdiaghg : 5942.14s CPU 5957.28s WALL ( 34810 calls) cegterg:over : 1114.84s CPU 1120.98s WALL ( 28810 calls) cegterg:upda : 377.39s CPU 379.86s WALL ( 28810 calls) cegterg:last : 189.37s CPU 190.05s WALL ( 7452 calls) Called by h_psi: h_psi:vloc : 5516.03s CPU 5670.89s WALL ( 34870 calls) h_psi:vnl : 1097.39s CPU 1116.70s WALL ( 34870 calls) add_vuspsi : 430.95s CPU 451.17s WALL ( 34870 calls) General routines calbec : 834.94s CPU 832.69s WALL ( 40870 calls) fft : 4.92s CPU 6.54s WALL ( 3123 calls) ffts : 0.67s CPU 0.65s WALL ( 804 calls) fftw : 5726.04s CPU 5857.76s WALL (12106620 calls) interpolate : 1.87s CPU 1.90s WALL ( 804 calls) davcio : 0.01s CPU 3.10s WALL ( 78 calls) Parallel routines fft_scatter : 3029.95s CPU 3085.29s WALL (12110547 calls) PWSCF : 4h38m CPU 4h44m WALL This run was terminated on: 9:42:38 8Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=