Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:23 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 68 39 11 3162 1372 201 Max 69 40 12 3167 1406 206 Sum 4927 2857 793 227817 100373 14649 bravais-lattice index = 14 lattice parameter (alat) = 14.8322 a.u. unit-cell volume = 2307.3074 (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)= 14.832242 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 227817 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 100373 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 366, 134) NL pseudopotentials 1.23 Mb ( 183, 440) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3163) G-vector shells 0.01 Mb ( 988) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.99 Mb ( 366, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.80 Mb ( 440, 2, 134) Arrays for rho mixing 1.98 Mb ( 16200, 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 5.4 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 13.4 secs total energy = -544.50882817 Ry Harris-Foulkes estimate = -549.62797121 Ry estimated scf accuracy < 6.66908403 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 4.1 total cpu time spent up to now is 26.6 secs total energy = -545.63031622 Ry Harris-Foulkes estimate = -551.55522862 Ry estimated scf accuracy < 13.93374255 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 4.8 negative rho (up, down): 1.760E-04 0.000E+00 total cpu time spent up to now is 35.3 secs total energy = -546.73358047 Ry Harris-Foulkes estimate = -547.13882160 Ry estimated scf accuracy < 1.39065406 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 4.3 negative rho (up, down): 4.161E-03 0.000E+00 total cpu time spent up to now is 48.0 secs total energy = -548.22840830 Ry Harris-Foulkes estimate = -548.47380324 Ry estimated scf accuracy < 0.73097277 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 1.0 negative rho (up, down): 1.022E-02 0.000E+00 total cpu time spent up to now is 54.6 secs total energy = -548.19263925 Ry Harris-Foulkes estimate = -548.26072569 Ry estimated scf accuracy < 0.21517835 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 3.5 negative rho (up, down): 1.549E-02 0.000E+00 total cpu time spent up to now is 65.9 secs total energy = -548.29447557 Ry Harris-Foulkes estimate = -548.29990480 Ry estimated scf accuracy < 0.01801055 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 3.6 negative rho (up, down): 2.326E-02 0.000E+00 total cpu time spent up to now is 73.9 secs total energy = -548.29512384 Ry Harris-Foulkes estimate = -548.29629014 Ry estimated scf accuracy < 0.00427314 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-06, avg # of iterations = 5.8 negative rho (up, down): 2.837E-02 0.000E+00 total cpu time spent up to now is 88.1 secs total energy = -548.29867239 Ry Harris-Foulkes estimate = -548.29845768 Ry estimated scf accuracy < 0.00148213 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 2.0 negative rho (up, down): 3.004E-02 0.000E+00 total cpu time spent up to now is 95.2 secs total energy = -548.29880088 Ry Harris-Foulkes estimate = -548.29873392 Ry estimated scf accuracy < 0.00119378 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.0 negative rho (up, down): 2.144E-02 0.000E+00 total cpu time spent up to now is 101.8 secs total energy = -548.29820040 Ry Harris-Foulkes estimate = -548.29881065 Ry estimated scf accuracy < 0.00114367 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.0 total cpu time spent up to now is 110.0 secs total energy = -548.28205025 Ry Harris-Foulkes estimate = -548.29841888 Ry estimated scf accuracy < 0.00218030 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.8 negative rho (up, down): 2.355E-03 0.000E+00 total cpu time spent up to now is 123.0 secs total energy = -548.29333936 Ry Harris-Foulkes estimate = -548.29247875 Ry estimated scf accuracy < 0.00537996 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.0 total cpu time spent up to now is 134.3 secs total energy = -548.28363822 Ry Harris-Foulkes estimate = -548.29478626 Ry estimated scf accuracy < 0.00200232 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.0 negative rho (up, down): 2.208E-02 0.000E+00 total cpu time spent up to now is 144.8 secs total energy = -548.27777277 Ry Harris-Foulkes estimate = -548.28881745 Ry estimated scf accuracy < 0.00174763 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.2 negative rho (up, down): 1.360E-02 0.000E+00 total cpu time spent up to now is 155.4 secs total energy = -548.28341802 Ry Harris-Foulkes estimate = -548.28197642 Ry estimated scf accuracy < 0.00227357 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.0 negative rho (up, down): 1.916E-02 0.000E+00 total cpu time spent up to now is 163.8 secs total energy = -548.26404604 Ry Harris-Foulkes estimate = -548.28353639 Ry estimated scf accuracy < 0.00199326 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 4.1 negative rho (up, down): 8.483E-02 0.000E+00 total cpu time spent up to now is 178.0 secs total energy = -548.29680831 Ry Harris-Foulkes estimate = -548.29705450 Ry estimated scf accuracy < 0.00033154 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 4.4 negative rho (up, down): 3.831E-01 0.000E+00 total cpu time spent up to now is 192.0 secs total energy = -548.29086414 Ry Harris-Foulkes estimate = -548.30147056 Ry estimated scf accuracy < 0.00043142 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 7.7 negative rho (up, down): 3.445E-01 0.000E+00 total cpu time spent up to now is 208.8 secs total energy = -548.32417211 Ry Harris-Foulkes estimate = -548.33128151 Ry estimated scf accuracy < 0.01190235 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 6.0 negative rho (up, down): 2.540E-01 0.000E+00 total cpu time spent up to now is 223.9 secs total energy = -548.30821996 Ry Harris-Foulkes estimate = -548.32504404 Ry estimated scf accuracy < 0.00800895 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 4.2 negative rho (up, down): 2.550E-01 0.000E+00 total cpu time spent up to now is 237.9 secs total energy = -548.31367419 Ry Harris-Foulkes estimate = -548.31271679 Ry estimated scf accuracy < 0.00307812 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 1.0 negative rho (up, down): 2.585E-01 0.000E+00 total cpu time spent up to now is 244.4 secs total energy = -548.31426005 Ry Harris-Foulkes estimate = -548.31367516 Ry estimated scf accuracy < 0.00310350 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 1.4 negative rho (up, down): 2.103E-01 0.000E+00 total cpu time spent up to now is 251.2 secs total energy = -548.30834176 Ry Harris-Foulkes estimate = -548.31426757 Ry estimated scf accuracy < 0.00320960 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 4.0 negative rho (up, down): 1.801E-01 0.000E+00 total cpu time spent up to now is 263.2 secs total energy = -548.30691155 Ry Harris-Foulkes estimate = -548.30950347 Ry estimated scf accuracy < 0.00182397 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 3.1 negative rho (up, down): 1.208E-01 0.000E+00 total cpu time spent up to now is 273.7 secs total energy = -548.30154816 Ry Harris-Foulkes estimate = -548.30734661 Ry estimated scf accuracy < 0.00127998 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 4.5 negative rho (up, down): 1.017E-01 0.000E+00 total cpu time spent up to now is 286.7 secs total energy = -548.30228062 Ry Harris-Foulkes estimate = -548.30339928 Ry estimated scf accuracy < 0.00060576 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 2.3 negative rho (up, down): 8.537E-02 0.000E+00 total cpu time spent up to now is 296.0 secs total energy = -548.30143565 Ry Harris-Foulkes estimate = -548.30250886 Ry estimated scf accuracy < 0.00046882 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 2.8 negative rho (up, down): 1.370E-01 0.000E+00 total cpu time spent up to now is 305.5 secs total energy = -548.30329681 Ry Harris-Foulkes estimate = -548.30163160 Ry estimated scf accuracy < 0.00037308 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 3.5 negative rho (up, down): 2.253E-02 0.000E+00 total cpu time spent up to now is 317.1 secs total energy = -548.28469082 Ry Harris-Foulkes estimate = -548.30494396 Ry estimated scf accuracy < 0.00074430 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 4.2 negative rho (up, down): 5.092E-03 0.000E+00 total cpu time spent up to now is 331.0 secs total energy = -548.29228162 Ry Harris-Foulkes estimate = -548.29724743 Ry estimated scf accuracy < 0.00018772 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 4.5 total cpu time spent up to now is 344.5 secs total energy = -548.28869278 Ry Harris-Foulkes estimate = -548.29478683 Ry estimated scf accuracy < 0.00019964 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 3.7 negative rho (up, down): 9.867E-03 0.000E+00 total cpu time spent up to now is 356.8 secs total energy = -548.29140957 Ry Harris-Foulkes estimate = -548.29136379 Ry estimated scf accuracy < 0.00030186 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 4.0 negative rho (up, down): 2.253E-02 0.000E+00 total cpu time spent up to now is 370.4 secs total energy = -548.29704942 Ry Harris-Foulkes estimate = -548.29633182 Ry estimated scf accuracy < 0.00017533 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.2 negative rho (up, down): 6.190E-02 0.000E+00 total cpu time spent up to now is 381.3 secs total energy = -548.29850655 Ry Harris-Foulkes estimate = -548.29798431 Ry estimated scf accuracy < 0.00018341 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 4.3 negative rho (up, down): 2.743E-01 0.000E+00 total cpu time spent up to now is 394.7 secs total energy = -548.29381356 Ry Harris-Foulkes estimate = -548.30044464 Ry estimated scf accuracy < 0.00027724 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 6.2 negative rho (up, down): 1.887E-01 0.000E+00 total cpu time spent up to now is 411.5 secs total energy = -548.30425784 Ry Harris-Foulkes estimate = -548.31632951 Ry estimated scf accuracy < 0.00390925 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 4.2 negative rho (up, down): 2.051E-01 0.000E+00 total cpu time spent up to now is 425.3 secs total energy = -548.30948194 Ry Harris-Foulkes estimate = -548.30815399 Ry estimated scf accuracy < 0.00145623 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.0 negative rho (up, down): 2.308E-01 0.000E+00 total cpu time spent up to now is 435.1 secs total energy = -548.31157562 Ry Harris-Foulkes estimate = -548.30961157 Ry estimated scf accuracy < 0.00176705 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.1 negative rho (up, down): 2.105E-01 0.000E+00 total cpu time spent up to now is 445.6 secs total energy = -548.30967128 Ry Harris-Foulkes estimate = -548.31190138 Ry estimated scf accuracy < 0.00238369 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.1 negative rho (up, down): 1.961E-01 0.000E+00 total cpu time spent up to now is 455.6 secs total energy = -548.30860867 Ry Harris-Foulkes estimate = -548.30988217 Ry estimated scf accuracy < 0.00188411 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.9 negative rho (up, down): 1.164E-02 0.000E+00 total cpu time spent up to now is 465.9 secs total energy = -548.25982041 Ry Harris-Foulkes estimate = -548.30871005 Ry estimated scf accuracy < 0.00159138 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 5.8 negative rho (up, down): 2.249E-02 0.000E+00 total cpu time spent up to now is 482.5 secs total energy = -548.29709119 Ry Harris-Foulkes estimate = -548.29449799 Ry estimated scf accuracy < 0.00017904 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.5 negative rho (up, down): 1.213E-02 0.000E+00 total cpu time spent up to now is 493.5 secs total energy = -548.29594448 Ry Harris-Foulkes estimate = -548.29784108 Ry estimated scf accuracy < 0.00018250 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.1 negative rho (up, down): 4.278E-03 0.000E+00 total cpu time spent up to now is 504.0 secs total energy = -548.29386114 Ry Harris-Foulkes estimate = -548.29654375 Ry estimated scf accuracy < 0.00017491 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.1 negative rho (up, down): 2.851E-04 0.000E+00 total cpu time spent up to now is 514.8 secs total energy = -548.29155521 Ry Harris-Foulkes estimate = -548.29478961 Ry estimated scf accuracy < 0.00019885 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 total cpu time spent up to now is 525.5 secs total energy = -548.29003284 Ry Harris-Foulkes estimate = -548.29262333 Ry estimated scf accuracy < 0.00026156 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 4.027E-04 0.000E+00 total cpu time spent up to now is 535.8 secs total energy = -548.29221564 Ry Harris-Foulkes estimate = -548.29068419 Ry estimated scf accuracy < 0.00033333 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 1.813E-02 0.000E+00 total cpu time spent up to now is 546.2 secs total energy = -548.29172389 Ry Harris-Foulkes estimate = -548.29298995 Ry estimated scf accuracy < 0.00025432 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.0 negative rho (up, down): 2.184E-02 0.000E+00 total cpu time spent up to now is 560.0 secs total energy = -548.29789911 Ry Harris-Foulkes estimate = -548.29749045 Ry estimated scf accuracy < 0.00017823 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 6.410E-02 0.000E+00 total cpu time spent up to now is 568.8 secs total energy = -548.29831597 Ry Harris-Foulkes estimate = -548.29796620 Ry estimated scf accuracy < 0.00018505 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.2 negative rho (up, down): 4.173E-01 0.000E+00 total cpu time spent up to now is 582.4 secs total energy = -548.28023098 Ry Harris-Foulkes estimate = -548.30055305 Ry estimated scf accuracy < 0.00030828 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.56E-07, avg # of iterations = 11.2 negative rho (up, down): 5.825E-01 0.000E+00 total cpu time spent up to now is 602.7 secs total energy = -548.37403179 Ry Harris-Foulkes estimate = -548.34062102 Ry estimated scf accuracy < 0.02100873 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.56E-07, avg # of iterations = 10.4 negative rho (up, down): 3.568E-01 0.000E+00 total cpu time spent up to now is 622.1 secs total energy = -548.25730509 Ry Harris-Foulkes estimate = -548.39857544 Ry estimated scf accuracy < 0.11312385 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.56E-07, avg # of iterations = 10.4 negative rho (up, down): 1.899E-01 0.000E+00 total cpu time spent up to now is 642.4 secs total energy = -548.28450777 Ry Harris-Foulkes estimate = -548.31574734 Ry estimated scf accuracy < 0.01025989 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 5.8 negative rho (up, down): 4.445E-02 0.000E+00 total cpu time spent up to now is 659.2 secs total energy = -548.28202996 Ry Harris-Foulkes estimate = -548.30261877 Ry estimated scf accuracy < 0.00146153 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 5.0 negative rho (up, down): 1.727E-03 0.000E+00 total cpu time spent up to now is 674.9 secs total energy = -548.28250950 Ry Harris-Foulkes estimate = -548.29678149 Ry estimated scf accuracy < 0.00023035 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.8 total cpu time spent up to now is 689.0 secs total energy = -548.28839270 Ry Harris-Foulkes estimate = -548.29246464 Ry estimated scf accuracy < 0.00022941 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.2 negative rho (up, down): 3.028E-06 0.000E+00 total cpu time spent up to now is 701.1 secs total energy = -548.28759030 Ry Harris-Foulkes estimate = -548.29020056 Ry estimated scf accuracy < 0.00033742 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 8.828E-05 0.000E+00 total cpu time spent up to now is 711.4 secs total energy = -548.29005396 Ry Harris-Foulkes estimate = -548.28824341 Ry estimated scf accuracy < 0.00042869 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.2 negative rho (up, down): 2.115E-02 0.000E+00 total cpu time spent up to now is 723.2 secs total energy = -548.29110676 Ry Harris-Foulkes estimate = -548.29299134 Ry estimated scf accuracy < 0.00025549 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.3 negative rho (up, down): 1.943E-03 0.000E+00 total cpu time spent up to now is 737.5 secs total energy = -548.28908273 Ry Harris-Foulkes estimate = -548.29772796 Ry estimated scf accuracy < 0.00018280 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.0 negative rho (up, down): 4.688E-03 0.000E+00 total cpu time spent up to now is 751.3 secs total energy = -548.29467440 Ry Harris-Foulkes estimate = -548.29380274 Ry estimated scf accuracy < 0.00022463 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.2 negative rho (up, down): 1.007E-02 0.000E+00 total cpu time spent up to now is 760.8 secs total energy = -548.29573837 Ry Harris-Foulkes estimate = -548.29494840 Ry estimated scf accuracy < 0.00020110 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 1.798E-01 0.000E+00 total cpu time spent up to now is 771.5 secs total energy = -548.28225299 Ry Harris-Foulkes estimate = -548.29633475 Ry estimated scf accuracy < 0.00017912 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 5.2 negative rho (up, down): 4.376E-03 0.000E+00 total cpu time spent up to now is 787.7 secs total energy = -548.24963807 Ry Harris-Foulkes estimate = -548.30730956 Ry estimated scf accuracy < 0.00132086 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 5.0 negative rho (up, down): 8.182E-06 0.000E+00 total cpu time spent up to now is 803.6 secs total energy = -548.28687061 Ry Harris-Foulkes estimate = -548.29340295 Ry estimated scf accuracy < 0.00021244 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.2 total cpu time spent up to now is 816.9 secs total energy = -548.29080418 Ry Harris-Foulkes estimate = -548.29002072 Ry estimated scf accuracy < 0.00034144 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 5.251E-04 0.000E+00 total cpu time spent up to now is 824.3 secs total energy = -548.29221128 Ry Harris-Foulkes estimate = -548.29081717 Ry estimated scf accuracy < 0.00032923 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 1.299E-03 0.000E+00 total cpu time spent up to now is 834.6 secs total energy = -548.29330494 Ry Harris-Foulkes estimate = -548.29278318 Ry estimated scf accuracy < 0.00026232 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 1.697E-03 0.000E+00 total cpu time spent up to now is 843.5 secs total energy = -548.29359754 Ry Harris-Foulkes estimate = -548.29337713 Ry estimated scf accuracy < 0.00024305 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 6.353E-03 0.000E+00 total cpu time spent up to now is 850.9 secs total energy = -548.29461562 Ry Harris-Foulkes estimate = -548.29361042 Ry estimated scf accuracy < 0.00023570 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 4.957E-03 0.000E+00 total cpu time spent up to now is 861.6 secs total energy = -548.29501207 Ry Harris-Foulkes estimate = -548.29548266 Ry estimated scf accuracy < 0.00019368 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 3.629E-03 0.000E+00 total cpu time spent up to now is 870.2 secs total energy = -548.29444504 Ry Harris-Foulkes estimate = -548.29505740 Ry estimated scf accuracy < 0.00020138 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 negative rho (up, down): 1.721E-01 0.000E+00 total cpu time spent up to now is 879.1 secs total energy = -548.27416948 Ry Harris-Foulkes estimate = -548.29451730 Ry estimated scf accuracy < 0.00021364 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 5.1 negative rho (up, down): 5.896E-02 0.000E+00 total cpu time spent up to now is 895.3 secs total energy = -548.29121776 Ry Harris-Foulkes estimate = -548.30669721 Ry estimated scf accuracy < 0.00122585 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.1 negative rho (up, down): 1.075E-01 0.000E+00 total cpu time spent up to now is 909.7 secs total energy = -548.30130725 Ry Harris-Foulkes estimate = -548.30001501 Ry estimated scf accuracy < 0.00027143 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.2 negative rho (up, down): 1.618E-01 0.000E+00 total cpu time spent up to now is 923.1 secs total energy = -548.30501500 Ry Harris-Foulkes estimate = -548.30311506 Ry estimated scf accuracy < 0.00052088 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.5 negative rho (up, down): 2.341E-03 0.000E+00 total cpu time spent up to now is 936.9 secs total energy = -548.24789904 Ry Harris-Foulkes estimate = -548.30658352 Ry estimated scf accuracy < 0.00105255 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 5.0 negative rho (up, down): 4.302E-03 0.000E+00 total cpu time spent up to now is 953.0 secs total energy = -548.29439631 Ry Harris-Foulkes estimate = -548.29194510 Ry estimated scf accuracy < 0.00023465 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.4 negative rho (up, down): 3.319E-04 0.000E+00 total cpu time spent up to now is 963.1 secs total energy = -548.28370904 Ry Harris-Foulkes estimate = -548.29470189 Ry estimated scf accuracy < 0.00020296 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.2 negative rho (up, down): 3.477E-04 0.000E+00 total cpu time spent up to now is 976.7 secs total energy = -548.28939299 Ry Harris-Foulkes estimate = -548.28903113 Ry estimated scf accuracy < 0.00039196 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.0 total cpu time spent up to now is 983.3 secs total energy = -548.29094450 Ry Harris-Foulkes estimate = -548.28939326 Ry estimated scf accuracy < 0.00038994 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.8 negative rho (up, down): 3.219E-03 0.000E+00 total cpu time spent up to now is 993.4 secs total energy = -548.28575938 Ry Harris-Foulkes estimate = -548.29151561 Ry estimated scf accuracy < 0.00031027 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 1.882E-03 0.000E+00 total cpu time spent up to now is 1004.4 secs total energy = -548.28844985 Ry Harris-Foulkes estimate = -548.28759142 Ry estimated scf accuracy < 0.00045734 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.0 negative rho (up, down): 9.771E-03 0.000E+00 total cpu time spent up to now is 1017.7 secs total energy = -548.29453643 Ry Harris-Foulkes estimate = -548.29368195 Ry estimated scf accuracy < 0.00023332 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.2 negative rho (up, down): 1.713E-02 0.000E+00 total cpu time spent up to now is 1028.9 secs total energy = -548.29556827 Ry Harris-Foulkes estimate = -548.29604347 Ry estimated scf accuracy < 0.00018600 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 1.462E-01 0.000E+00 total cpu time spent up to now is 1039.5 secs total energy = -548.28616318 Ry Harris-Foulkes estimate = -548.29629165 Ry estimated scf accuracy < 0.00021504 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 5.0 negative rho (up, down): 1.980E-01 0.000E+00 total cpu time spent up to now is 1054.9 secs total energy = -548.30794072 Ry Harris-Foulkes estimate = -548.30515562 Ry estimated scf accuracy < 0.00086876 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.8 negative rho (up, down): 1.149E-02 0.000E+00 total cpu time spent up to now is 1069.4 secs total energy = -548.25388100 Ry Harris-Foulkes estimate = -548.30919986 Ry estimated scf accuracy < 0.00161330 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 5.0 negative rho (up, down): 6.485E-03 0.000E+00 total cpu time spent up to now is 1085.6 secs total energy = -548.29406140 Ry Harris-Foulkes estimate = -548.29416712 Ry estimated scf accuracy < 0.00020471 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.2 negative rho (up, down): 2.563E-03 0.000E+00 total cpu time spent up to now is 1096.5 secs total energy = -548.29265354 Ry Harris-Foulkes estimate = -548.29439836 Ry estimated scf accuracy < 0.00021535 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.1 negative rho (up, down): 9.151E-04 0.000E+00 total cpu time spent up to now is 1106.8 secs total energy = -548.29151879 Ry Harris-Foulkes estimate = -548.29315084 Ry estimated scf accuracy < 0.00024998 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.4 total cpu time spent up to now is 1116.2 secs total energy = -548.29049340 Ry Harris-Foulkes estimate = -548.29185992 Ry estimated scf accuracy < 0.00029401 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 negative rho (up, down): 6.231E-03 0.000E+00 total cpu time spent up to now is 1126.6 secs total energy = -548.29178775 Ry Harris-Foulkes estimate = -548.29118487 Ry estimated scf accuracy < 0.00031938 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.8 negative rho (up, down): 5.090E-03 0.000E+00 total cpu time spent up to now is 1139.4 secs total energy = -548.27556976 Ry Harris-Foulkes estimate = -548.29490960 Ry estimated scf accuracy < 0.00020818 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.1 negative rho (up, down): 4.117E-03 0.000E+00 total cpu time spent up to now is 1153.4 secs total energy = -548.28795027 Ry Harris-Foulkes estimate = -548.28631133 Ry estimated scf accuracy < 0.00049972 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.2 negative rho (up, down): 3.822E-02 0.000E+00 total cpu time spent up to now is 1162.6 secs total energy = -548.27263788 Ry Harris-Foulkes estimate = -548.28825263 Ry estimated scf accuracy < 0.00043394 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.2 negative rho (up, down): 2.014E-01 0.000E+00 total cpu time spent up to now is 1176.4 secs total energy = -548.18792590 Ry Harris-Foulkes estimate = -548.27961226 Ry estimated scf accuracy < 0.00076088 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 8.2 negative rho (up, down): 1.135E-01 0.000E+00 total cpu time spent up to now is 1194.5 secs total energy = -548.29882341 Ry Harris-Foulkes estimate = -548.30703075 Ry estimated scf accuracy < 0.00173858 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.2 negative rho (up, down): 3.576E-02 0.000E+00 total cpu time spent up to now is 1208.3 secs total energy = -548.28901040 Ry Harris-Foulkes estimate = -548.30342578 Ry estimated scf accuracy < 0.00056423 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Sb2O3.save init_run : 3.32s CPU 3.49s WALL ( 1 calls) electrons : 1192.03s CPU 1202.94s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 2.93s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 1059.41s CPU 1069.08s WALL ( 100 calls) sum_band : 117.46s CPU 118.63s WALL ( 100 calls) v_of_rho : 1.46s CPU 1.44s WALL ( 101 calls) v_h : 0.13s CPU 0.12s WALL ( 101 calls) v_xc : 1.33s CPU 1.31s WALL ( 101 calls) newd : 11.74s CPU 11.75s WALL ( 101 calls) mix_rho : 1.16s CPU 1.16s WALL ( 100 calls) Called by c_bands: init_us_2 : 1.60s CPU 1.61s WALL ( 2613 calls) cegterg : 1034.16s CPU 1043.23s WALL ( 1300 calls) Called by sum_band: sum_band:bec : 14.62s CPU 14.68s WALL ( 1300 calls) addusdens : 5.26s CPU 5.24s WALL ( 100 calls) Called by *egterg: h_psi : 617.54s CPU 626.09s WALL ( 6293 calls) s_psi : 71.46s CPU 71.28s WALL ( 6293 calls) g_psi : 1.00s CPU 1.01s WALL ( 4980 calls) cdiaghg : 225.90s CPU 226.43s WALL ( 6280 calls) cegterg:over : 51.83s CPU 51.92s WALL ( 4980 calls) cegterg:upda : 32.99s CPU 32.91s WALL ( 4980 calls) cegterg:last : 15.82s CPU 15.85s WALL ( 1567 calls) cdiaghg:chol : 11.09s CPU 11.24s WALL ( 6280 calls) cdiaghg:inve : 8.79s CPU 8.66s WALL ( 6280 calls) cdiaghg:para : 17.51s CPU 17.44s WALL ( 12560 calls) Called by h_psi: h_psi:vloc : 491.46s CPU 499.69s WALL ( 6293 calls) h_psi:vnl : 125.08s CPU 125.31s WALL ( 6293 calls) add_vuspsi : 64.12s CPU 64.29s WALL ( 6293 calls) General routines calbec : 78.51s CPU 78.57s WALL ( 7593 calls) fft : 3.34s CPU 3.41s WALL ( 3123 calls) ffts : 0.32s CPU 0.34s WALL ( 804 calls) fftw : 529.12s CPU 537.66s WALL ( 2766016 calls) interpolate : 1.22s CPU 1.27s WALL ( 804 calls) davcio : 0.00s CPU 0.03s WALL ( 31 calls) Parallel routines fft_scatter : 306.73s CPU 312.42s WALL ( 2769943 calls) PWSCF : 19m56.70s CPU 20m 8.73s WALL This run was terminated on: 8:53:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=