Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:13:24 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 37 21 6 2627 1147 168 Max 38 22 7 2641 1178 173 Sum 2733 1581 439 189847 83937 12287 bravais-lattice index = 14 lattice parameter (alat) = 10.0267 a.u. unit-cell volume = 1928.2885 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 10.026697 celldm(2)= 1.055071 celldm(3)= 1.819314 celldm(4)= 0.082721 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.055071 0.000000 ) a(3) = ( 0.000000 0.150496 1.813079 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.947804 -0.078673 ) b(3) = ( 0.000000 0.000000 0.551548 ) 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 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Sb 5.00 121.76000 Sb( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5275354 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5275354 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1838493), wk = 0.0266667 k( 3) = ( 0.0000000 0.1895607 -0.0157346), wk = 0.0266667 k( 4) = ( 0.0000000 0.1895607 0.1681147), wk = 0.0266667 k( 5) = ( 0.0000000 0.1895607 -0.1995839), wk = 0.0266667 k( 6) = ( 0.0000000 0.3791215 -0.0314693), wk = 0.0266667 k( 7) = ( 0.0000000 0.3791215 0.1523801), wk = 0.0266667 k( 8) = ( 0.0000000 0.3791215 -0.2153186), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.1838493), wk = 0.0533333 k( 11) = ( 0.2000000 0.1895607 -0.0157346), wk = 0.0533333 k( 12) = ( 0.2000000 0.1895607 0.1681147), wk = 0.0533333 k( 13) = ( 0.2000000 0.1895607 -0.1995839), wk = 0.0533333 k( 14) = ( 0.2000000 0.3791215 -0.0314693), wk = 0.0533333 k( 15) = ( 0.2000000 0.3791215 0.1523801), wk = 0.0533333 k( 16) = ( 0.2000000 0.3791215 -0.2153186), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.1838493), wk = 0.0533333 k( 19) = ( 0.4000000 0.1895607 -0.0157346), wk = 0.0533333 k( 20) = ( 0.4000000 0.1895607 0.1681147), wk = 0.0533333 k( 21) = ( 0.4000000 0.1895607 -0.1995839), wk = 0.0533333 k( 22) = ( 0.4000000 0.3791215 -0.0314693), wk = 0.0533333 k( 23) = ( 0.4000000 0.3791215 0.1523801), wk = 0.0533333 k( 24) = ( 0.4000000 0.3791215 -0.2153186), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 15) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 16) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 23) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 24) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 189847 G-vectors FFT dimensions: ( 60, 64, 108) Smooth grid: 83937 G-vectors FFT dimensions: ( 45, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 290, 110) NL pseudopotentials 0.85 Mb ( 145, 384) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2641) G-vector shells 0.02 Mb ( 2572) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 290, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.29 Mb ( 384, 2, 110) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 91.99647, renormalised to 92.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 64.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 21.3 secs total energy = -445.62857271 Ry Harris-Foulkes estimate = -449.19520451 Ry estimated scf accuracy < 4.65423066 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 4.2 total cpu time spent up to now is 43.2 secs total energy = -444.54038348 Ry Harris-Foulkes estimate = -451.07173741 Ry estimated scf accuracy < 17.53759206 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 4.1 total cpu time spent up to now is 65.0 secs total energy = -447.90290740 Ry Harris-Foulkes estimate = -448.59747352 Ry estimated scf accuracy < 2.17025529 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 2.2 total cpu time spent up to now is 77.4 secs total energy = -448.18242070 Ry Harris-Foulkes estimate = -448.21577469 Ry estimated scf accuracy < 0.12996797 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 6.2 negative rho (up, down): 1.263E-04 0.000E+00 total cpu time spent up to now is 100.8 secs total energy = -448.22155953 Ry Harris-Foulkes estimate = -448.22430377 Ry estimated scf accuracy < 0.00918757 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-06, avg # of iterations = 3.1 negative rho (up, down): 8.084E-04 0.000E+00 total cpu time spent up to now is 118.6 secs total energy = -448.22382492 Ry Harris-Foulkes estimate = -448.22489791 Ry estimated scf accuracy < 0.00390276 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-06, avg # of iterations = 3.0 negative rho (up, down): 2.846E-03 0.000E+00 total cpu time spent up to now is 131.9 secs total energy = -448.22460471 Ry Harris-Foulkes estimate = -448.22450648 Ry estimated scf accuracy < 0.00102059 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 3.0 negative rho (up, down): 4.978E-03 0.000E+00 total cpu time spent up to now is 149.8 secs total energy = -448.22531161 Ry Harris-Foulkes estimate = -448.22503201 Ry estimated scf accuracy < 0.00038642 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-07, avg # of iterations = 2.0 negative rho (up, down): 2.428E-04 0.000E+00 total cpu time spent up to now is 164.3 secs total energy = -448.22336478 Ry Harris-Foulkes estimate = -448.22539249 Ry estimated scf accuracy < 0.00027048 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 2.3 total cpu time spent up to now is 180.5 secs total energy = -448.21884519 Ry Harris-Foulkes estimate = -448.22414333 Ry estimated scf accuracy < 0.00028950 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 3.0 total cpu time spent up to now is 200.8 secs total energy = -448.22144071 Ry Harris-Foulkes estimate = -448.22233971 Ry estimated scf accuracy < 0.00012320 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 218.9 secs total energy = -448.22226564 Ry Harris-Foulkes estimate = -448.22217966 Ry estimated scf accuracy < 0.00004648 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-08, avg # of iterations = 2.8 total cpu time spent up to now is 235.2 secs total energy = -448.22248323 Ry Harris-Foulkes estimate = -448.22242228 Ry estimated scf accuracy < 0.00004307 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.0 negative rho (up, down): 1.209E-05 0.000E+00 total cpu time spent up to now is 248.4 secs total energy = -448.22231323 Ry Harris-Foulkes estimate = -448.22248775 Ry estimated scf accuracy < 0.00004528 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.0 negative rho (up, down): 5.865E-05 0.000E+00 total cpu time spent up to now is 263.6 secs total energy = -448.22210948 Ry Harris-Foulkes estimate = -448.22236208 Ry estimated scf accuracy < 0.00004613 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.0 negative rho (up, down): 4.554E-03 0.000E+00 total cpu time spent up to now is 279.3 secs total energy = -448.21859564 Ry Harris-Foulkes estimate = -448.22218213 Ry estimated scf accuracy < 0.00004374 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 4.0 negative rho (up, down): 9.529E-03 0.000E+00 total cpu time spent up to now is 302.0 secs total energy = -448.22085647 Ry Harris-Foulkes estimate = -448.22113956 Ry estimated scf accuracy < 0.00002614 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 3.0 negative rho (up, down): 5.648E-03 0.000E+00 total cpu time spent up to now is 321.3 secs total energy = -448.22110388 Ry Harris-Foulkes estimate = -448.22110321 Ry estimated scf accuracy < 0.00002110 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 3.0 negative rho (up, down): 5.431E-03 0.000E+00 total cpu time spent up to now is 340.4 secs total energy = -448.22135262 Ry Harris-Foulkes estimate = -448.22128925 Ry estimated scf accuracy < 0.00002030 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.0 negative rho (up, down): 4.858E-03 0.000E+00 total cpu time spent up to now is 355.5 secs total energy = -448.22130102 Ry Harris-Foulkes estimate = -448.22137788 Ry estimated scf accuracy < 0.00002013 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 negative rho (up, down): 3.845E-03 0.000E+00 total cpu time spent up to now is 370.6 secs total energy = -448.22139206 Ry Harris-Foulkes estimate = -448.22131866 Ry estimated scf accuracy < 0.00002050 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 3.0 negative rho (up, down): 4.407E-03 0.000E+00 total cpu time spent up to now is 387.2 secs total energy = -448.22142151 Ry Harris-Foulkes estimate = -448.22145464 Ry estimated scf accuracy < 0.00002112 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 negative rho (up, down): 4.912E-03 0.000E+00 total cpu time spent up to now is 401.8 secs total energy = -448.22137204 Ry Harris-Foulkes estimate = -448.22142606 Ry estimated scf accuracy < 0.00002072 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 3.0 negative rho (up, down): 1.738E-02 0.000E+00 total cpu time spent up to now is 418.7 secs total energy = -448.22025166 Ry Harris-Foulkes estimate = -448.22143379 Ry estimated scf accuracy < 0.00001876 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 4.0 negative rho (up, down): 4.850E-02 0.000E+00 total cpu time spent up to now is 441.8 secs total energy = -448.21967039 Ry Harris-Foulkes estimate = -448.22151196 Ry estimated scf accuracy < 0.00001161 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 4.6 negative rho (up, down): 2.363E-02 0.000E+00 total cpu time spent up to now is 466.9 secs total energy = -448.21959396 Ry Harris-Foulkes estimate = -448.22204514 Ry estimated scf accuracy < 0.00002663 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 4.3 negative rho (up, down): 2.459E-02 0.000E+00 total cpu time spent up to now is 492.1 secs total energy = -448.22154748 Ry Harris-Foulkes estimate = -448.22156713 Ry estimated scf accuracy < 0.00001200 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 3.3 negative rho (up, down): 2.360E-02 0.000E+00 total cpu time spent up to now is 512.5 secs total energy = -448.21949815 Ry Harris-Foulkes estimate = -448.22171741 Ry estimated scf accuracy < 0.00001167 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 4.0 negative rho (up, down): 5.020E-02 0.000E+00 total cpu time spent up to now is 537.6 secs total energy = -448.21835461 Ry Harris-Foulkes estimate = -448.22122071 Ry estimated scf accuracy < 0.00001519 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 4.8 negative rho (up, down): 4.503E-02 0.000E+00 total cpu time spent up to now is 563.2 secs total energy = -448.22190352 Ry Harris-Foulkes estimate = -448.22200977 Ry estimated scf accuracy < 0.00003003 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 3.0 negative rho (up, down): 2.898E-02 0.000E+00 total cpu time spent up to now is 582.0 secs total energy = -448.22088701 Ry Harris-Foulkes estimate = -448.22195934 Ry estimated scf accuracy < 0.00002510 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 4.0 negative rho (up, down): 2.972E-02 0.000E+00 total cpu time spent up to now is 605.4 secs total energy = -448.22155539 Ry Harris-Foulkes estimate = -448.22157386 Ry estimated scf accuracy < 0.00001412 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 3.0 negative rho (up, down): 2.310E-02 0.000E+00 total cpu time spent up to now is 624.7 secs total energy = -448.22119595 Ry Harris-Foulkes estimate = -448.22162202 Ry estimated scf accuracy < 0.00001391 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 4.0 negative rho (up, down): 1.930E-02 0.000E+00 total cpu time spent up to now is 645.7 secs total energy = -448.22088948 Ry Harris-Foulkes estimate = -448.22154548 Ry estimated scf accuracy < 0.00001284 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 4.0 negative rho (up, down): 2.782E-02 0.000E+00 total cpu time spent up to now is 666.7 secs total energy = -448.22101284 Ry Harris-Foulkes estimate = -448.22137591 Ry estimated scf accuracy < 0.00001121 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.0 negative rho (up, down): 1.936E-02 0.000E+00 total cpu time spent up to now is 695.1 secs total energy = -448.22052735 Ry Harris-Foulkes estimate = -448.22168539 Ry estimated scf accuracy < 0.00001318 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.0 negative rho (up, down): 1.634E-02 0.000E+00 total cpu time spent up to now is 718.8 secs total energy = -448.22059803 Ry Harris-Foulkes estimate = -448.22134402 Ry estimated scf accuracy < 0.00001040 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.0 negative rho (up, down): 3.236E-02 0.000E+00 total cpu time spent up to now is 740.8 secs total energy = -448.21472156 Ry Harris-Foulkes estimate = -448.22107049 Ry estimated scf accuracy < 0.00001066 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 5.0 negative rho (up, down): 5.076E-02 0.000E+00 total cpu time spent up to now is 764.9 secs total energy = -448.21911807 Ry Harris-Foulkes estimate = -448.21988486 Ry estimated scf accuracy < 0.00002706 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.0 negative rho (up, down): 1.477E-02 0.000E+00 total cpu time spent up to now is 786.4 secs total energy = -448.21153284 Ry Harris-Foulkes estimate = -448.21981405 Ry estimated scf accuracy < 0.00003415 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 5.0 negative rho (up, down): 1.468E-02 0.000E+00 total cpu time spent up to now is 810.4 secs total energy = -448.22097566 Ry Harris-Foulkes estimate = -448.22089400 Ry estimated scf accuracy < 0.00001106 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.0 negative rho (up, down): 1.871E-02 0.000E+00 total cpu time spent up to now is 826.0 secs total energy = -448.22021722 Ry Harris-Foulkes estimate = -448.22100992 Ry estimated scf accuracy < 0.00001239 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.0 negative rho (up, down): 9.322E-02 0.000E+00 total cpu time spent up to now is 847.4 secs total energy = -448.21165789 Ry Harris-Foulkes estimate = -448.22137501 Ry estimated scf accuracy < 0.00000994 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 5.5 negative rho (up, down): 5.919E-02 0.000E+00 total cpu time spent up to now is 872.9 secs total energy = -448.22029631 Ry Harris-Foulkes estimate = -448.22426838 Ry estimated scf accuracy < 0.00056888 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.7 negative rho (up, down): 6.392E-02 0.000E+00 total cpu time spent up to now is 895.8 secs total energy = -448.22262362 Ry Harris-Foulkes estimate = -448.22255521 Ry estimated scf accuracy < 0.00009721 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.0 negative rho (up, down): 6.235E-02 0.000E+00 total cpu time spent up to now is 914.8 secs total energy = -448.22263333 Ry Harris-Foulkes estimate = -448.22272797 Ry estimated scf accuracy < 0.00012673 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.0 negative rho (up, down): 6.657E-02 0.000E+00 total cpu time spent up to now is 931.7 secs total energy = -448.22281371 Ry Harris-Foulkes estimate = -448.22265346 Ry estimated scf accuracy < 0.00011028 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.0 negative rho (up, down): 7.448E-02 0.000E+00 total cpu time spent up to now is 949.0 secs total energy = -448.22316164 Ry Harris-Foulkes estimate = -448.22284819 Ry estimated scf accuracy < 0.00013761 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.0 negative rho (up, down): 7.976E-02 0.000E+00 total cpu time spent up to now is 969.4 secs total energy = -448.22355103 Ry Harris-Foulkes estimate = -448.22328564 Ry estimated scf accuracy < 0.00022540 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.8 negative rho (up, down): 5.127E-02 0.000E+00 total cpu time spent up to now is 988.4 secs total energy = -448.22032665 Ry Harris-Foulkes estimate = -448.22360355 Ry estimated scf accuracy < 0.00030355 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.5 negative rho (up, down): 3.745E-02 0.000E+00 total cpu time spent up to now is 1012.3 secs total energy = -448.22119845 Ry Harris-Foulkes estimate = -448.22206036 Ry estimated scf accuracy < 0.00005347 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.0 negative rho (up, down): 3.000E-02 0.000E+00 total cpu time spent up to now is 1034.4 secs total energy = -448.22115789 Ry Harris-Foulkes estimate = -448.22168202 Ry estimated scf accuracy < 0.00002101 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.0 negative rho (up, down): 2.379E-02 0.000E+00 total cpu time spent up to now is 1055.5 secs total energy = -448.22032715 Ry Harris-Foulkes estimate = -448.22146507 Ry estimated scf accuracy < 0.00001266 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.0 negative rho (up, down): 2.454E-02 0.000E+00 total cpu time spent up to now is 1077.6 secs total energy = -448.22067994 Ry Harris-Foulkes estimate = -448.22112439 Ry estimated scf accuracy < 0.00000854 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-09, avg # of iterations = 4.0 negative rho (up, down): 2.598E-02 0.000E+00 total cpu time spent up to now is 1098.5 secs total energy = -448.22078438 Ry Harris-Foulkes estimate = -448.22097462 Ry estimated scf accuracy < 0.00000840 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 3.7 negative rho (up, down): 2.508E-02 0.000E+00 total cpu time spent up to now is 1119.0 secs total energy = -448.22090561 Ry Harris-Foulkes estimate = -448.22089082 Ry estimated scf accuracy < 0.00000881 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 3.0 negative rho (up, down): 2.540E-02 0.000E+00 total cpu time spent up to now is 1135.1 secs total energy = -448.22088328 Ry Harris-Foulkes estimate = -448.22091760 Ry estimated scf accuracy < 0.00000879 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 2.1 negative rho (up, down): 2.422E-02 0.000E+00 total cpu time spent up to now is 1149.5 secs total energy = -448.22089142 Ry Harris-Foulkes estimate = -448.22089007 Ry estimated scf accuracy < 0.00000895 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 3.0 negative rho (up, down): 2.479E-02 0.000E+00 total cpu time spent up to now is 1166.3 secs total energy = -448.22063963 Ry Harris-Foulkes estimate = -448.22091038 Ry estimated scf accuracy < 0.00000883 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 4.0 negative rho (up, down): 2.963E-02 0.000E+00 total cpu time spent up to now is 1187.8 secs total energy = -448.21997353 Ry Harris-Foulkes estimate = -448.22113027 Ry estimated scf accuracy < 0.00000788 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.704E-02 0.000E+00 total cpu time spent up to now is 1210.5 secs total energy = -448.22048732 Ry Harris-Foulkes estimate = -448.22082950 Ry estimated scf accuracy < 0.00000963 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.457E-02 0.000E+00 total cpu time spent up to now is 1231.6 secs total energy = -448.21790957 Ry Harris-Foulkes estimate = -448.22075462 Ry estimated scf accuracy < 0.00001307 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 5.0 negative rho (up, down): 3.845E-02 0.000E+00 total cpu time spent up to now is 1255.6 secs total energy = -448.22074061 Ry Harris-Foulkes estimate = -448.22130901 Ry estimated scf accuracy < 0.00001582 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 4.199E-02 0.000E+00 total cpu time spent up to now is 1277.4 secs total energy = -448.22117182 Ry Harris-Foulkes estimate = -448.22117520 Ry estimated scf accuracy < 0.00001176 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 3.0 negative rho (up, down): 3.891E-02 0.000E+00 total cpu time spent up to now is 1296.0 secs total energy = -448.22090246 Ry Harris-Foulkes estimate = -448.22122105 Ry estimated scf accuracy < 0.00001316 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.942E-02 0.000E+00 total cpu time spent up to now is 1317.3 secs total energy = -448.22111209 Ry Harris-Foulkes estimate = -448.22108285 Ry estimated scf accuracy < 0.00001067 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 2.2 negative rho (up, down): 3.880E-02 0.000E+00 total cpu time spent up to now is 1331.5 secs total energy = -448.22112083 Ry Harris-Foulkes estimate = -448.22111828 Ry estimated scf accuracy < 0.00001122 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 2.1 negative rho (up, down): 3.251E-02 0.000E+00 total cpu time spent up to now is 1346.2 secs total energy = -448.22090835 Ry Harris-Foulkes estimate = -448.22112555 Ry estimated scf accuracy < 0.00001157 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.974E-02 0.000E+00 total cpu time spent up to now is 1366.5 secs total energy = -448.22057927 Ry Harris-Foulkes estimate = -448.22106203 Ry estimated scf accuracy < 0.00000881 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.370E-02 0.000E+00 total cpu time spent up to now is 1387.8 secs total energy = -448.21879317 Ry Harris-Foulkes estimate = -448.22092915 Ry estimated scf accuracy < 0.00001148 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.542E-02 0.000E+00 total cpu time spent up to now is 1410.5 secs total energy = -448.22015555 Ry Harris-Foulkes estimate = -448.22046365 Ry estimated scf accuracy < 0.00001398 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 2.588E-02 0.000E+00 total cpu time spent up to now is 1431.1 secs total energy = -448.21994441 Ry Harris-Foulkes estimate = -448.22037156 Ry estimated scf accuracy < 0.00001617 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.282E-02 0.000E+00 total cpu time spent up to now is 1452.8 secs total energy = -448.22014317 Ry Harris-Foulkes estimate = -448.22066260 Ry estimated scf accuracy < 0.00001299 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.612E-02 0.000E+00 total cpu time spent up to now is 1474.9 secs total energy = -448.22004498 Ry Harris-Foulkes estimate = -448.22071814 Ry estimated scf accuracy < 0.00001122 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.728E-02 0.000E+00 total cpu time spent up to now is 1497.8 secs total energy = -448.22074634 Ry Harris-Foulkes estimate = -448.22094481 Ry estimated scf accuracy < 0.00000858 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.983E-02 0.000E+00 total cpu time spent up to now is 1518.3 secs total energy = -448.22103247 Ry Harris-Foulkes estimate = -448.22111545 Ry estimated scf accuracy < 0.00000873 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 4.499E-02 0.000E+00 total cpu time spent up to now is 1539.0 secs total energy = -448.22091041 Ry Harris-Foulkes estimate = -448.22119364 Ry estimated scf accuracy < 0.00001315 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.634E-02 0.000E+00 total cpu time spent up to now is 1559.8 secs total energy = -448.22064647 Ry Harris-Foulkes estimate = -448.22119349 Ry estimated scf accuracy < 0.00001157 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.636E-02 0.000E+00 total cpu time spent up to now is 1581.0 secs total energy = -448.22091741 Ry Harris-Foulkes estimate = -448.22107756 Ry estimated scf accuracy < 0.00000873 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 3.6 negative rho (up, down): 4.708E-02 0.000E+00 total cpu time spent up to now is 1599.6 secs total energy = -448.21496396 Ry Harris-Foulkes estimate = -448.22099874 Ry estimated scf accuracy < 0.00000867 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 5.0 negative rho (up, down): 4.799E-02 0.000E+00 total cpu time spent up to now is 1623.7 secs total energy = -448.21988443 Ry Harris-Foulkes estimate = -448.22002752 Ry estimated scf accuracy < 0.00001871 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 5.413E-02 0.000E+00 total cpu time spent up to now is 1645.4 secs total energy = -448.21650098 Ry Harris-Foulkes estimate = -448.22054813 Ry estimated scf accuracy < 0.00002062 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 5.0 negative rho (up, down): 8.770E-02 0.000E+00 total cpu time spent up to now is 1669.6 secs total energy = -448.21912834 Ry Harris-Foulkes estimate = -448.22128554 Ry estimated scf accuracy < 0.00004604 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 5.0 negative rho (up, down): 4.756E-02 0.000E+00 total cpu time spent up to now is 1694.3 secs total energy = -448.21768491 Ry Harris-Foulkes estimate = -448.22265728 Ry estimated scf accuracy < 0.00026157 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 5.0 negative rho (up, down): 4.954E-02 0.000E+00 total cpu time spent up to now is 1718.2 secs total energy = -448.22134417 Ry Harris-Foulkes estimate = -448.22122188 Ry estimated scf accuracy < 0.00001943 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 3.0 negative rho (up, down): 4.413E-02 0.000E+00 total cpu time spent up to now is 1734.2 secs total energy = -448.22112954 Ry Harris-Foulkes estimate = -448.22136725 Ry estimated scf accuracy < 0.00002371 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.926E-02 0.000E+00 total cpu time spent up to now is 1753.9 secs total energy = -448.22079644 Ry Harris-Foulkes estimate = -448.22123400 Ry estimated scf accuracy < 0.00001511 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.763E-02 0.000E+00 total cpu time spent up to now is 1775.0 secs total energy = -448.22099557 Ry Harris-Foulkes estimate = -448.22108318 Ry estimated scf accuracy < 0.00001093 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 3.0 negative rho (up, down): 3.572E-02 0.000E+00 total cpu time spent up to now is 1791.8 secs total energy = -448.22089066 Ry Harris-Foulkes estimate = -448.22103303 Ry estimated scf accuracy < 0.00000962 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 3.0 negative rho (up, down): 3.588E-02 0.000E+00 total cpu time spent up to now is 1809.4 secs total energy = -448.22088195 Ry Harris-Foulkes estimate = -448.22095353 Ry estimated scf accuracy < 0.00000853 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 3.0 negative rho (up, down): 3.475E-02 0.000E+00 total cpu time spent up to now is 1826.4 secs total energy = -448.22079841 Ry Harris-Foulkes estimate = -448.22090995 Ry estimated scf accuracy < 0.00000885 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 3.0 negative rho (up, down): 4.019E-02 0.000E+00 total cpu time spent up to now is 1843.9 secs total energy = -448.21998320 Ry Harris-Foulkes estimate = -448.22085216 Ry estimated scf accuracy < 0.00000939 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 3.414E-02 0.000E+00 total cpu time spent up to now is 1865.8 secs total energy = -448.21668905 Ry Harris-Foulkes estimate = -448.22116083 Ry estimated scf accuracy < 0.00001102 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.7 negative rho (up, down): 4.590E-02 0.000E+00 total cpu time spent up to now is 1890.3 secs total energy = -448.21916507 Ry Harris-Foulkes estimate = -448.22055119 Ry estimated scf accuracy < 0.00001426 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 negative rho (up, down): 4.889E-02 0.000E+00 total cpu time spent up to now is 1912.6 secs total energy = -448.22040405 Ry Harris-Foulkes estimate = -448.22034761 Ry estimated scf accuracy < 0.00002560 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 3.0 negative rho (up, down): 8.639E-02 0.000E+00 total cpu time spent up to now is 1929.5 secs total energy = -448.21739208 Ry Harris-Foulkes estimate = -448.22042376 Ry estimated scf accuracy < 0.00002716 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 5.0 negative rho (up, down): 4.266E-02 0.000E+00 total cpu time spent up to now is 1953.7 secs total energy = -448.19207719 Ry Harris-Foulkes estimate = -448.22063920 Ry estimated scf accuracy < 0.00018018 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 5.1 negative rho (up, down): 4.071E-02 0.000E+00 total cpu time spent up to now is 1979.8 secs total energy = -448.21475535 Ry Harris-Foulkes estimate = -448.22042655 Ry estimated scf accuracy < 0.00000924 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 5.0 negative rho (up, down): 4.545E-02 0.000E+00 total cpu time spent up to now is 2003.6 secs total energy = -448.21394814 Ry Harris-Foulkes estimate = -448.22051838 Ry estimated scf accuracy < 0.00001607 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 5.0 negative rho (up, down): 9.920E-02 0.000E+00 total cpu time spent up to now is 2027.9 secs total energy = -448.21532868 Ry Harris-Foulkes estimate = -448.22110644 Ry estimated scf accuracy < 0.00001225 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Sb3ClO4.save init_run : 5.16s CPU 5.31s WALL ( 1 calls) electrons : 2002.95s CPU 2020.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.46s CPU 4.53s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 1805.25s CPU 1820.43s WALL ( 100 calls) sum_band : 180.12s CPU 181.97s WALL ( 100 calls) v_of_rho : 0.77s CPU 0.79s WALL ( 101 calls) v_h : 0.07s CPU 0.07s WALL ( 101 calls) v_xc : 0.70s CPU 0.72s WALL ( 101 calls) newd : 15.55s CPU 15.57s WALL ( 101 calls) mix_rho : 0.76s CPU 0.78s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.18s CPU 2.22s WALL ( 4824 calls) cegterg : 1771.47s CPU 1785.65s WALL ( 2400 calls) Called by sum_band: sum_band:bec : 25.55s CPU 25.63s WALL ( 2400 calls) addusdens : 9.85s CPU 9.84s WALL ( 100 calls) Called by *egterg: h_psi : 1028.87s CPU 1042.12s WALL ( 11247 calls) s_psi : 209.12s CPU 209.06s WALL ( 11247 calls) g_psi : 1.41s CPU 1.33s WALL ( 8823 calls) cdiaghg : 362.88s CPU 363.62s WALL ( 11223 calls) cegterg:over : 75.68s CPU 75.63s WALL ( 8823 calls) cegterg:upda : 42.36s CPU 42.52s WALL ( 8823 calls) cegterg:last : 24.95s CPU 25.00s WALL ( 3287 calls) cdiaghg:chol : 14.32s CPU 14.63s WALL ( 11223 calls) cdiaghg:inve : 10.84s CPU 10.85s WALL ( 11223 calls) cdiaghg:para : 24.92s CPU 24.81s WALL ( 22446 calls) Called by h_psi: h_psi:vloc : 858.94s CPU 871.67s WALL ( 11247 calls) h_psi:vnl : 168.08s CPU 168.57s WALL ( 11247 calls) add_vuspsi : 85.38s CPU 85.55s WALL ( 11247 calls) General routines calbec : 104.86s CPU 105.08s WALL ( 13647 calls) fft : 2.11s CPU 2.09s WALL ( 3123 calls) ffts : 0.33s CPU 0.35s WALL ( 804 calls) fftw : 940.66s CPU 955.38s WALL ( 4488600 calls) interpolate : 0.85s CPU 0.89s WALL ( 804 calls) davcio : 0.01s CPU 0.09s WALL ( 42 calls) Parallel routines fft_scatter : 626.06s CPU 636.54s WALL ( 4492527 calls) PWSCF : 33m30.32s CPU 33m48.43s WALL This run was terminated on: 10:47:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=