Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:15: 4 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 47 27 8 1901 829 127 Max 48 28 10 1906 854 132 Sum 3443 1993 581 137105 60541 9389 bravais-lattice index = 14 lattice parameter (alat) = 13.2911 a.u. unit-cell volume = 1392.1540 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 13.291091 celldm(2)= 1.000000 celldm(3)= 0.783980 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.654212 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.654212 0.756311 0.000000 ) a(3) = ( 0.000000 0.000000 0.783980 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.865004 -0.000000 ) b(2) = ( 0.000000 1.322207 -0.000000 ) b(3) = ( 0.000000 0.000000 1.275543 ) PseudoPot. # 1 for Ba read from file: /users/gautes/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. # 2 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. # 3 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 PseudoPot. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.3919900 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3919900 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2551086), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5102171), wk = 0.0160000 k( 4) = ( 0.0000000 0.2644415 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2644415 0.2551086), wk = 0.0320000 k( 6) = ( 0.0000000 0.2644415 0.5102171), wk = 0.0320000 k( 7) = ( 0.0000000 0.5288829 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.5288829 0.2551086), wk = 0.0320000 k( 9) = ( 0.0000000 0.5288829 0.5102171), wk = 0.0320000 k( 10) = ( 0.2000000 0.1730008 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1730008 0.2551086), wk = 0.0320000 k( 12) = ( 0.2000000 0.1730008 0.5102171), wk = 0.0320000 k( 13) = ( 0.2000000 0.4374423 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.4374423 0.2551086), wk = 0.0320000 k( 15) = ( 0.2000000 0.4374423 0.5102171), wk = 0.0320000 k( 16) = ( 0.2000000 0.7018838 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.7018838 0.2551086), wk = 0.0320000 k( 18) = ( 0.2000000 0.7018838 0.5102171), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3558821 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3558821 0.2551086), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3558821 0.5102171), wk = 0.0320000 k( 22) = ( 0.2000000 -0.0914406 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0914406 0.2551086), wk = 0.0320000 k( 24) = ( 0.2000000 -0.0914406 0.5102171), wk = 0.0320000 k( 25) = ( 0.4000000 0.3460017 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.3460017 0.2551086), wk = 0.0320000 k( 27) = ( 0.4000000 0.3460017 0.5102171), wk = 0.0320000 k( 28) = ( 0.4000000 0.6104431 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.6104431 0.2551086), wk = 0.0320000 k( 30) = ( 0.4000000 0.6104431 0.5102171), wk = 0.0320000 k( 31) = ( 0.4000000 0.8748846 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.8748846 0.2551086), wk = 0.0320000 k( 33) = ( 0.4000000 0.8748846 0.5102171), wk = 0.0320000 k( 34) = ( 0.4000000 -0.1828813 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1828813 0.2551086), wk = 0.0320000 k( 36) = ( 0.4000000 -0.1828813 0.5102171), wk = 0.0320000 k( 37) = ( 0.4000000 0.0815602 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0815602 0.2551086), wk = 0.0320000 k( 39) = ( 0.4000000 0.0815602 0.5102171), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 137105 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 60541 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 226, 82) NL pseudopotentials 0.45 Mb ( 113, 262) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1906) G-vector shells 0.01 Mb ( 977) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 226, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.66 Mb ( 262, 2, 82) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 67.96473, renormalised to 68.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 80.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 22.8 secs total energy = -363.62960650 Ry Harris-Foulkes estimate = -365.72260075 Ry estimated scf accuracy < 2.71207485 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 4.4 negative rho (up, down): 1.792E-05 0.000E+00 total cpu time spent up to now is 39.6 secs total energy = -363.43974791 Ry Harris-Foulkes estimate = -366.84713543 Ry estimated scf accuracy < 8.78595287 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 4.0 negative rho (up, down): 4.984E-04 0.000E+00 total cpu time spent up to now is 54.6 secs total energy = -365.17446727 Ry Harris-Foulkes estimate = -365.23338368 Ry estimated scf accuracy < 0.15270882 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 2.6 negative rho (up, down): 4.311E-03 0.000E+00 total cpu time spent up to now is 66.2 secs total energy = -365.19399493 Ry Harris-Foulkes estimate = -365.19937156 Ry estimated scf accuracy < 0.01878413 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 6.5 negative rho (up, down): 1.317E-02 0.000E+00 total cpu time spent up to now is 83.8 secs total energy = -365.19943433 Ry Harris-Foulkes estimate = -365.19911883 Ry estimated scf accuracy < 0.00169741 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 3.9 negative rho (up, down): 2.273E-02 0.000E+00 total cpu time spent up to now is 98.4 secs total energy = -365.20093974 Ry Harris-Foulkes estimate = -365.20021341 Ry estimated scf accuracy < 0.00094933 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 3.0 negative rho (up, down): 2.042E-02 0.000E+00 total cpu time spent up to now is 111.6 secs total energy = -365.20097236 Ry Harris-Foulkes estimate = -365.20136885 Ry estimated scf accuracy < 0.00067392 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-07, avg # of iterations = 2.0 negative rho (up, down): 1.990E-03 0.000E+00 total cpu time spent up to now is 121.1 secs total energy = -365.19226793 Ry Harris-Foulkes estimate = -365.20099650 Ry estimated scf accuracy < 0.00063841 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 3.0 negative rho (up, down): 1.662E-03 0.000E+00 total cpu time spent up to now is 135.9 secs total energy = -365.19720799 Ry Harris-Foulkes estimate = -365.19733980 Ry estimated scf accuracy < 0.00016532 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 2.4 negative rho (up, down): 1.379E-03 0.000E+00 total cpu time spent up to now is 147.4 secs total energy = -365.19732259 Ry Harris-Foulkes estimate = -365.19732572 Ry estimated scf accuracy < 0.00012301 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 2.0 negative rho (up, down): 4.029E-03 0.000E+00 total cpu time spent up to now is 158.0 secs total energy = -365.19744219 Ry Harris-Foulkes estimate = -365.19734711 Ry estimated scf accuracy < 0.00012958 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 3.0 negative rho (up, down): 3.079E-04 0.000E+00 total cpu time spent up to now is 170.5 secs total energy = -365.19632089 Ry Harris-Foulkes estimate = -365.19767597 Ry estimated scf accuracy < 0.00010895 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 3.0 negative rho (up, down): 4.766E-04 0.000E+00 total cpu time spent up to now is 183.9 secs total energy = -365.19692170 Ry Harris-Foulkes estimate = -365.19682079 Ry estimated scf accuracy < 0.00011213 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.0 negative rho (up, down): 4.577E-03 0.000E+00 total cpu time spent up to now is 194.1 secs total energy = -365.19728822 Ry Harris-Foulkes estimate = -365.19693246 Ry estimated scf accuracy < 0.00010760 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 3.1 negative rho (up, down): 8.681E-02 0.000E+00 total cpu time spent up to now is 207.4 secs total energy = -365.18976935 Ry Harris-Foulkes estimate = -365.19770322 Ry estimated scf accuracy < 0.00009751 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 5.0 negative rho (up, down): 5.801E-03 0.000E+00 total cpu time spent up to now is 227.1 secs total energy = -365.16713181 Ry Harris-Foulkes estimate = -365.20688763 Ry estimated scf accuracy < 0.00291177 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 5.0 negative rho (up, down): 2.103E-03 0.000E+00 total cpu time spent up to now is 247.1 secs total energy = -365.19582413 Ry Harris-Foulkes estimate = -365.19637796 Ry estimated scf accuracy < 0.00009442 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 1.231E-03 0.000E+00 total cpu time spent up to now is 261.5 secs total energy = -365.19541891 Ry Harris-Foulkes estimate = -365.19626101 Ry estimated scf accuracy < 0.00010736 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 1.490E-03 0.000E+00 total cpu time spent up to now is 274.8 secs total energy = -365.19473639 Ry Harris-Foulkes estimate = -365.19567196 Ry estimated scf accuracy < 0.00012670 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 1.532E-03 0.000E+00 total cpu time spent up to now is 287.9 secs total energy = -365.19564276 Ry Harris-Foulkes estimate = -365.19495139 Ry estimated scf accuracy < 0.00015023 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 3.461E-03 0.000E+00 total cpu time spent up to now is 301.9 secs total energy = -365.19653060 Ry Harris-Foulkes estimate = -365.19607129 Ry estimated scf accuracy < 0.00011786 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 8.669E-03 0.000E+00 total cpu time spent up to now is 315.1 secs total energy = -365.19718974 Ry Harris-Foulkes estimate = -365.19677683 Ry estimated scf accuracy < 0.00010128 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 6.467E-02 0.000E+00 total cpu time spent up to now is 329.0 secs total energy = -365.19291294 Ry Harris-Foulkes estimate = -365.19756602 Ry estimated scf accuracy < 0.00009489 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.8 negative rho (up, down): 8.628E-03 0.000E+00 total cpu time spent up to now is 348.2 secs total energy = -365.14760771 Ry Harris-Foulkes estimate = -365.20318643 Ry estimated scf accuracy < 0.00108102 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 5.0 negative rho (up, down): 2.154E-02 0.000E+00 total cpu time spent up to now is 368.1 secs total energy = -365.19114496 Ry Harris-Foulkes estimate = -365.19219285 Ry estimated scf accuracy < 0.00019812 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.3 negative rho (up, down): 1.729E-03 0.000E+00 total cpu time spent up to now is 383.0 secs total energy = -365.19239499 Ry Harris-Foulkes estimate = -365.19175820 Ry estimated scf accuracy < 0.00022558 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.7 negative rho (up, down): 2.056E-03 0.000E+00 total cpu time spent up to now is 399.2 secs total energy = -365.19553083 Ry Harris-Foulkes estimate = -365.19494092 Ry estimated scf accuracy < 0.00015313 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 1.232E-02 0.000E+00 total cpu time spent up to now is 413.9 secs total energy = -365.19652091 Ry Harris-Foulkes estimate = -365.19637904 Ry estimated scf accuracy < 0.00010925 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.9 negative rho (up, down): 6.413E-02 0.000E+00 total cpu time spent up to now is 430.1 secs total energy = -365.15886181 Ry Harris-Foulkes estimate = -365.19791053 Ry estimated scf accuracy < 0.00010014 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.7 negative rho (up, down): 1.052E-01 0.000E+00 total cpu time spent up to now is 449.5 secs total energy = -365.18731643 Ry Harris-Foulkes estimate = -365.18873261 Ry estimated scf accuracy < 0.00028802 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 5.7 negative rho (up, down): 4.306E-01 0.000E+00 total cpu time spent up to now is 468.7 secs total energy = -365.14704908 Ry Harris-Foulkes estimate = -365.19077157 Ry estimated scf accuracy < 0.00147073 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 10.7 negative rho (up, down): 1.806E+00 0.000E+00 total cpu time spent up to now is 499.7 secs total energy = -365.27942445 Ry Harris-Foulkes estimate = -375.13925609 Ry estimated scf accuracy < 454.35391086 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 15.3 negative rho (up, down): 1.377E+00 0.000E+00 total cpu time spent up to now is 536.7 secs total energy = -343.62921453 Ry Harris-Foulkes estimate = -366.75821373 Ry estimated scf accuracy < 177.30034662 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 16.0 negative rho (up, down): 1.141E-01 0.000E+00 total cpu time spent up to now is 576.5 secs total energy = -364.87283533 Ry Harris-Foulkes estimate = -365.20992471 Ry estimated scf accuracy < 0.20027381 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 10.4 negative rho (up, down): 9.811E-02 0.000E+00 total cpu time spent up to now is 610.6 secs total energy = -365.08380562 Ry Harris-Foulkes estimate = -364.96765756 Ry estimated scf accuracy < 0.01129577 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 8.1 negative rho (up, down): 1.123E-01 0.000E+00 total cpu time spent up to now is 637.1 secs total energy = -365.19833387 Ry Harris-Foulkes estimate = -365.10480480 Ry estimated scf accuracy < 0.00515141 Ry iteration # 37 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 c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 7.6 negative rho (up, down): 3.333E-02 0.000E+00 total cpu time spent up to now is 658.5 secs total energy = -365.17401857 Ry Harris-Foulkes estimate = -365.19961114 Ry estimated scf accuracy < 0.00853661 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 5.5 negative rho (up, down): 1.218E-01 0.000E+00 total cpu time spent up to now is 679.2 secs total energy = -365.19649098 Ry Harris-Foulkes estimate = -365.19967593 Ry estimated scf accuracy < 0.00023009 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 5.1 negative rho (up, down): 4.352E-02 0.000E+00 total cpu time spent up to now is 699.5 secs total energy = -365.17341660 Ry Harris-Foulkes estimate = -365.21691035 Ry estimated scf accuracy < 0.01196135 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 5.1 negative rho (up, down): 1.986E-02 0.000E+00 total cpu time spent up to now is 719.8 secs total energy = -365.19585331 Ry Harris-Foulkes estimate = -365.19901208 Ry estimated scf accuracy < 0.00037007 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 5.7 negative rho (up, down): 1.210E-02 0.000E+00 total cpu time spent up to now is 739.5 secs total energy = -365.19739776 Ry Harris-Foulkes estimate = -365.19798269 Ry estimated scf accuracy < 0.00012447 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.7 negative rho (up, down): 3.660E-03 0.000E+00 total cpu time spent up to now is 754.0 secs total energy = -365.19590363 Ry Harris-Foulkes estimate = -365.19771187 Ry estimated scf accuracy < 0.00010080 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.2 negative rho (up, down): 1.227E-03 0.000E+00 total cpu time spent up to now is 769.0 secs total energy = -365.19505785 Ry Harris-Foulkes estimate = -365.19666308 Ry estimated scf accuracy < 0.00010165 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 1.722E-03 0.000E+00 total cpu time spent up to now is 783.3 secs total energy = -365.19462531 Ry Harris-Foulkes estimate = -365.19561323 Ry estimated scf accuracy < 0.00012720 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 3.090E-03 0.000E+00 total cpu time spent up to now is 796.5 secs total energy = -365.19538908 Ry Harris-Foulkes estimate = -365.19485870 Ry estimated scf accuracy < 0.00015205 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 1.284E-03 0.000E+00 total cpu time spent up to now is 811.6 secs total energy = -365.19533350 Ry Harris-Foulkes estimate = -365.19669330 Ry estimated scf accuracy < 0.00010171 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 1.223E-03 0.000E+00 total cpu time spent up to now is 825.6 secs total energy = -365.19553179 Ry Harris-Foulkes estimate = -365.19573811 Ry estimated scf accuracy < 0.00012612 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 negative rho (up, down): 5.413E-02 0.000E+00 total cpu time spent up to now is 836.2 secs total energy = -365.18576701 Ry Harris-Foulkes estimate = -365.19554783 Ry estimated scf accuracy < 0.00013230 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.9 negative rho (up, down): 1.374E-02 0.000E+00 total cpu time spent up to now is 855.8 secs total energy = -365.19106838 Ry Harris-Foulkes estimate = -365.20162472 Ry estimated scf accuracy < 0.00064655 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.0 negative rho (up, down): 1.304E-03 0.000E+00 total cpu time spent up to now is 873.7 secs total energy = -365.19072110 Ry Harris-Foulkes estimate = -365.19786437 Ry estimated scf accuracy < 0.00010610 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.0 negative rho (up, down): 3.834E-02 0.000E+00 total cpu time spent up to now is 891.0 secs total energy = -365.18417997 Ry Harris-Foulkes estimate = -365.19493116 Ry estimated scf accuracy < 0.00014413 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.7 negative rho (up, down): 6.788E-03 0.000E+00 total cpu time spent up to now is 909.8 secs total energy = -365.19051386 Ry Harris-Foulkes estimate = -365.19039657 Ry estimated scf accuracy < 0.00024267 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.1 negative rho (up, down): 8.145E-03 0.000E+00 total cpu time spent up to now is 927.4 secs total energy = -365.19371192 Ry Harris-Foulkes estimate = -365.19393625 Ry estimated scf accuracy < 0.00018727 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 negative rho (up, down): 3.499E-02 0.000E+00 total cpu time spent up to now is 937.9 secs total energy = -365.18883859 Ry Harris-Foulkes estimate = -365.19372397 Ry estimated scf accuracy < 0.00019359 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.0 negative rho (up, down): 3.231E-02 0.000E+00 total cpu time spent up to now is 955.2 secs total energy = -365.19131591 Ry Harris-Foulkes estimate = -365.19102124 Ry estimated scf accuracy < 0.00024229 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 negative rho (up, down): 3.429E-02 0.000E+00 total cpu time spent up to now is 965.9 secs total energy = -365.19118936 Ry Harris-Foulkes estimate = -365.19133341 Ry estimated scf accuracy < 0.00023976 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 negative rho (up, down): 2.475E-02 0.000E+00 total cpu time spent up to now is 976.1 secs total energy = -365.19170272 Ry Harris-Foulkes estimate = -365.19119837 Ry estimated scf accuracy < 0.00024046 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 5.207E-02 0.000E+00 total cpu time spent up to now is 989.5 secs total energy = -365.16633291 Ry Harris-Foulkes estimate = -365.19191711 Ry estimated scf accuracy < 0.00023152 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.9 negative rho (up, down): 8.964E-03 0.000E+00 total cpu time spent up to now is 1009.4 secs total energy = -365.16176088 Ry Harris-Foulkes estimate = -365.20069730 Ry estimated scf accuracy < 0.00057680 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.8 negative rho (up, down): 7.316E-02 0.000E+00 total cpu time spent up to now is 1028.9 secs total energy = -365.17976154 Ry Harris-Foulkes estimate = -365.19309129 Ry estimated scf accuracy < 0.00020283 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.5 negative rho (up, down): 1.380E-01 0.000E+00 total cpu time spent up to now is 1047.7 secs total energy = -365.18575272 Ry Harris-Foulkes estimate = -365.18911963 Ry estimated scf accuracy < 0.00038519 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 6.8 negative rho (up, down): 1.629E-01 0.000E+00 total cpu time spent up to now is 1068.9 secs total energy = -365.20232234 Ry Harris-Foulkes estimate = -365.19618433 Ry estimated scf accuracy < 0.00743730 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 7.7 negative rho (up, down): 1.919E-01 0.000E+00 total cpu time spent up to now is 1089.5 secs total energy = -365.21685494 Ry Harris-Foulkes estimate = -365.20538506 Ry estimated scf accuracy < 0.02426963 Ry iteration # 64 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 c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 11.9 negative rho (up, down): 3.107E-01 0.000E+00 total cpu time spent up to now is 1114.7 secs total energy = -365.32811666 Ry Harris-Foulkes estimate = -365.22366163 Ry estimated scf accuracy < 0.09522075 Ry iteration # 65 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 = 1.39E-07, avg # of iterations = 15.1 negative rho (up, down): 9.189E-01 0.000E+00 total cpu time spent up to now is 1151.5 secs total energy = -361.81407572 Ry Harris-Foulkes estimate = -367.05807183 Ry estimated scf accuracy < 233.34964273 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 17.1 negative rho (up, down): 2.947E-01 0.000E+00 total cpu time spent up to now is 1191.0 secs total energy = -365.04539779 Ry Harris-Foulkes estimate = -365.17935550 Ry estimated scf accuracy < 0.57495843 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 13.6 negative rho (up, down): 2.966E-01 0.000E+00 total cpu time spent up to now is 1228.3 secs total energy = -365.33827370 Ry Harris-Foulkes estimate = -365.16902967 Ry estimated scf accuracy < 4.64539808 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 10.8 negative rho (up, down): 5.736E-02 0.000E+00 total cpu time spent up to now is 1261.5 secs total energy = -358.21278879 Ry Harris-Foulkes estimate = -365.41963508 Ry estimated scf accuracy < 25.63547830 Ry iteration # 69 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 c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 15.2 negative rho (up, down): 9.022E-03 0.000E+00 total cpu time spent up to now is 1300.0 secs total energy = -365.05654448 Ry Harris-Foulkes estimate = -364.95538714 Ry estimated scf accuracy < 0.01127559 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 8.1 negative rho (up, down): 1.881E-02 0.000E+00 total cpu time spent up to now is 1326.5 secs total energy = -365.17210471 Ry Harris-Foulkes estimate = -365.08252149 Ry estimated scf accuracy < 0.00041007 Ry iteration # 71 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 = 1.39E-07, avg # of iterations = 6.4 negative rho (up, down): 4.534E-03 0.000E+00 total cpu time spent up to now is 1346.2 secs total energy = -365.19117517 Ry Harris-Foulkes estimate = -365.17443495 Ry estimated scf accuracy < 0.00022905 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 6.0 negative rho (up, down): 4.935E-03 0.000E+00 total cpu time spent up to now is 1365.0 secs total energy = -365.19375379 Ry Harris-Foulkes estimate = -365.19205772 Ry estimated scf accuracy < 0.00018070 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 negative rho (up, down): 3.180E-03 0.000E+00 total cpu time spent up to now is 1375.1 secs total energy = -365.19416768 Ry Harris-Foulkes estimate = -365.19376178 Ry estimated scf accuracy < 0.00017674 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 negative rho (up, down): 6.466E-04 0.000E+00 total cpu time spent up to now is 1386.2 secs total energy = -365.19489440 Ry Harris-Foulkes estimate = -365.19420414 Ry estimated scf accuracy < 0.00017129 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.2 negative rho (up, down): 4.443E-03 0.000E+00 total cpu time spent up to now is 1400.2 secs total energy = -365.19570834 Ry Harris-Foulkes estimate = -365.19525096 Ry estimated scf accuracy < 0.00014447 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.1 negative rho (up, down): 2.120E-02 0.000E+00 total cpu time spent up to now is 1415.5 secs total energy = -365.18287684 Ry Harris-Foulkes estimate = -365.19688142 Ry estimated scf accuracy < 0.00010912 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.0 negative rho (up, down): 1.724E-01 0.000E+00 total cpu time spent up to now is 1433.6 secs total energy = -365.12297813 Ry Harris-Foulkes estimate = -365.19142962 Ry estimated scf accuracy < 0.00020659 Ry iteration # 78 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 c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 14.8 negative rho (up, down): 1.054E-02 0.000E+00 total cpu time spent up to now is 1466.4 secs total energy = -364.84404305 Ry Harris-Foulkes estimate = -365.24384278 Ry estimated scf accuracy < 0.08156191 Ry iteration # 79 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 = 1.39E-07, avg # of iterations = 14.5 negative rho (up, down): 1.895E-02 0.000E+00 total cpu time spent up to now is 1500.0 secs total energy = -365.19024793 Ry Harris-Foulkes estimate = -365.18087170 Ry estimated scf accuracy < 0.00021538 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.1 negative rho (up, down): 1.917E-02 0.000E+00 total cpu time spent up to now is 1513.9 secs total energy = -365.19190094 Ry Harris-Foulkes estimate = -365.19048041 Ry estimated scf accuracy < 0.00020669 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 1.0 negative rho (up, down): 2.263E-02 0.000E+00 total cpu time spent up to now is 1522.6 secs total energy = -365.19170840 Ry Harris-Foulkes estimate = -365.19190232 Ry estimated scf accuracy < 0.00020420 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 negative rho (up, down): 2.987E-02 0.000E+00 total cpu time spent up to now is 1533.6 secs total energy = -365.19096855 Ry Harris-Foulkes estimate = -365.19174087 Ry estimated scf accuracy < 0.00020390 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.0 negative rho (up, down): 3.384E-02 0.000E+00 total cpu time spent up to now is 1546.9 secs total energy = -365.19075684 Ry Harris-Foulkes estimate = -365.19110425 Ry estimated scf accuracy < 0.00019602 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.3 negative rho (up, down): 3.542E-02 0.000E+00 total cpu time spent up to now is 1558.3 secs total energy = -365.19066554 Ry Harris-Foulkes estimate = -365.19079562 Ry estimated scf accuracy < 0.00018774 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 negative rho (up, down): 3.722E-02 0.000E+00 total cpu time spent up to now is 1568.3 secs total energy = -365.19048427 Ry Harris-Foulkes estimate = -365.19067263 Ry estimated scf accuracy < 0.00018312 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 negative rho (up, down): 3.495E-02 0.000E+00 total cpu time spent up to now is 1578.8 secs total energy = -365.19071457 Ry Harris-Foulkes estimate = -365.19049727 Ry estimated scf accuracy < 0.00017625 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 negative rho (up, down): 2.105E-01 0.000E+00 total cpu time spent up to now is 1589.7 secs total energy = -365.14809702 Ry Harris-Foulkes estimate = -365.19073380 Ry estimated scf accuracy < 0.00018408 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 15.4 negative rho (up, down): 5.382E-02 0.000E+00 total cpu time spent up to now is 1625.6 secs total energy = -364.90819546 Ry Harris-Foulkes estimate = -365.24548339 Ry estimated scf accuracy < 0.24434561 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 14.2 negative rho (up, down): 1.643E-01 0.000E+00 total cpu time spent up to now is 1662.2 secs total energy = -365.17222659 Ry Harris-Foulkes estimate = -365.17011954 Ry estimated scf accuracy < 0.00015373 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.39E-07, avg # of iterations = 13.2 negative rho (up, down): 1.655E-01 0.000E+00 total cpu time spent up to now is 1692.0 secs total energy = -365.20208373 Ry Harris-Foulkes estimate = -365.20322108 Ry estimated scf accuracy < 0.02006196 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 1.7 negative rho (up, down): 1.398E-01 0.000E+00 total cpu time spent up to now is 1701.1 secs total energy = -365.18754372 Ry Harris-Foulkes estimate = -365.20208674 Ry estimated scf accuracy < 0.02048693 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.8 negative rho (up, down): 1.100E-01 0.000E+00 total cpu time spent up to now is 1720.0 secs total energy = -365.18500824 Ry Harris-Foulkes estimate = -365.19170754 Ry estimated scf accuracy < 0.00486491 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 5.0 negative rho (up, down): 8.533E-02 0.000E+00 total cpu time spent up to now is 1739.0 secs total energy = -365.18656478 Ry Harris-Foulkes estimate = -365.18842312 Ry estimated scf accuracy < 0.00061823 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.9 negative rho (up, down): 7.049E-02 0.000E+00 total cpu time spent up to now is 1758.0 secs total energy = -365.18815812 Ry Harris-Foulkes estimate = -365.18824936 Ry estimated scf accuracy < 0.00002232 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 4.8 negative rho (up, down): 5.572E-02 0.000E+00 total cpu time spent up to now is 1776.5 secs total energy = -365.18874968 Ry Harris-Foulkes estimate = -365.18868312 Ry estimated scf accuracy < 0.00002137 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 4.8 negative rho (up, down): 5.061E-02 0.000E+00 total cpu time spent up to now is 1795.3 secs total energy = -365.18943749 Ry Harris-Foulkes estimate = -365.18923018 Ry estimated scf accuracy < 0.00009203 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 3.0 negative rho (up, down): 5.049E-02 0.000E+00 total cpu time spent up to now is 1809.5 secs total energy = -365.18951597 Ry Harris-Foulkes estimate = -365.18950861 Ry estimated scf accuracy < 0.00011974 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 2.5 negative rho (up, down): 5.295E-02 0.000E+00 total cpu time spent up to now is 1820.1 secs total energy = -365.18937272 Ry Harris-Foulkes estimate = -365.18951894 Ry estimated scf accuracy < 0.00012114 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 2.7 negative rho (up, down): 6.604E-02 0.000E+00 total cpu time spent up to now is 1831.9 secs total energy = -365.18851288 Ry Harris-Foulkes estimate = -365.18938473 Ry estimated scf accuracy < 0.00010841 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 4.0 negative rho (up, down): 6.564E-02 0.000E+00 total cpu time spent up to now is 1849.3 secs total energy = -365.18889616 Ry Harris-Foulkes estimate = -365.18885275 Ry estimated scf accuracy < 0.00003848 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file BaSbClO2.save init_run : 3.86s CPU 4.08s WALL ( 1 calls) electrons : 1818.49s CPU 1840.73s WALL ( 1 calls) Called by init_run: wfcinit : 3.28s CPU 3.37s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 1637.80s CPU 1657.79s WALL ( 100 calls) sum_band : 166.08s CPU 168.24s WALL ( 100 calls) v_of_rho : 0.52s CPU 0.56s WALL ( 101 calls) v_h : 0.04s CPU 0.05s WALL ( 101 calls) v_xc : 0.49s CPU 0.51s WALL ( 101 calls) newd : 13.29s CPU 13.33s WALL ( 101 calls) mix_rho : 0.48s CPU 0.46s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.09s CPU 2.16s WALL ( 7839 calls) cegterg : 1607.03s CPU 1624.39s WALL ( 3900 calls) Called by sum_band: sum_band:bec : 28.78s CPU 28.75s WALL ( 3900 calls) addusdens : 8.59s CPU 8.54s WALL ( 100 calls) Called by *egterg: h_psi : 974.14s CPU 989.89s WALL ( 24737 calls) s_psi : 62.41s CPU 62.32s WALL ( 24737 calls) g_psi : 1.22s CPU 1.33s WALL ( 20798 calls) cdiaghg : 429.88s CPU 430.54s WALL ( 24698 calls) cegterg:over : 62.06s CPU 62.19s WALL ( 20798 calls) cegterg:upda : 37.06s CPU 37.19s WALL ( 20798 calls) cegterg:last : 20.74s CPU 21.12s WALL ( 5620 calls) cdiaghg:chol : 19.00s CPU 19.24s WALL ( 24698 calls) cdiaghg:inve : 13.22s CPU 13.23s WALL ( 24698 calls) cdiaghg:para : 26.60s CPU 27.07s WALL ( 49396 calls) Called by h_psi: h_psi:vloc : 838.78s CPU 854.04s WALL ( 24737 calls) h_psi:vnl : 133.92s CPU 134.36s WALL ( 24737 calls) add_vuspsi : 70.80s CPU 70.95s WALL ( 24737 calls) General routines calbec : 79.14s CPU 79.37s WALL ( 28637 calls) fft : 1.28s CPU 1.29s WALL ( 3123 calls) ffts : 0.24s CPU 0.25s WALL ( 804 calls) fftw : 909.14s CPU 925.77s WALL ( 5643844 calls) interpolate : 0.59s CPU 0.61s WALL ( 804 calls) davcio : 0.01s CPU 0.03s WALL ( 57 calls) Parallel routines fft_scatter : 578.83s CPU 589.70s WALL ( 5647771 calls) PWSCF : 30m25.48s CPU 30m50.09s WALL This run was terminated on: 23:45:54 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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