Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:43: 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 19 5 3066 1341 193 Max 35 20 6 3073 1366 208 Sum 2459 1433 391 220885 97567 14329 bravais-lattice index = 14 lattice parameter (alat) = 9.2975 a.u. unit-cell volume = 2242.2237 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.297452 celldm(2)= 1.101626 celldm(3)= 2.532520 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.101626 0.000000 ) a(3) = ( 0.000000 0.000000 2.532520 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.907749 -0.000000 ) b(3) = ( 0.000000 0.000000 0.394864 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5508130 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5508130 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1316212), wk = 0.0266667 k( 3) = ( 0.0000000 0.1815498 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1815498 0.1316212), wk = 0.0266667 k( 5) = ( 0.0000000 0.3630996 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3630996 0.1316212), wk = 0.0266667 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1316212), wk = 0.0533333 k( 9) = ( 0.2000000 0.1815498 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1815498 0.1316212), wk = 0.0533333 k( 11) = ( 0.2000000 0.3630996 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3630996 0.1316212), wk = 0.0533333 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1316212), wk = 0.0533333 k( 15) = ( 0.4000000 0.1815498 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1815498 0.1316212), wk = 0.0533333 k( 17) = ( 0.4000000 0.3630996 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3630996 0.1316212), wk = 0.0533333 k( 19) = ( 0.0000000 0.1815498 -0.1316212), wk = 0.0266667 k( 20) = ( 0.0000000 0.3630996 -0.1316212), wk = 0.0266667 k( 21) = ( -0.2000000 0.1815498 -0.1316212), wk = 0.0533333 k( 22) = ( -0.2000000 0.3630996 -0.1316212), wk = 0.0533333 k( 23) = ( -0.4000000 0.1815498 -0.1316212), wk = 0.0533333 k( 24) = ( -0.4000000 0.3630996 -0.1316212), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 20) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( -0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 22) = ( -0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 23) = ( -0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 24) = ( -0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 220885 G-vectors FFT dimensions: ( 54, 60, 135) Smooth grid: 97567 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 376, 134) NL pseudopotentials 1.26 Mb ( 188, 440) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 3068) G-vector shells 0.01 Mb ( 1551) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 376, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.80 Mb ( 440, 2, 134) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 111.99531, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 26.8 secs total energy = -540.52847817 Ry Harris-Foulkes estimate = -548.35229680 Ry estimated scf accuracy < 9.80058427 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-03, avg # of iterations = 5.5 total cpu time spent up to now is 59.7 secs total energy = -535.62056165 Ry Harris-Foulkes estimate = -558.94143500 Ry estimated scf accuracy < 79.50994091 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-03, avg # of iterations = 4.8 total cpu time spent up to now is 90.3 secs total energy = -545.84281985 Ry Harris-Foulkes estimate = -547.69647857 Ry estimated scf accuracy < 6.94253249 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-03, avg # of iterations = 1.0 total cpu time spent up to now is 104.2 secs total energy = -546.16431287 Ry Harris-Foulkes estimate = -546.34241517 Ry estimated scf accuracy < 1.32122104 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 4.1 negative rho (up, down): 1.140E-05 0.000E+00 total cpu time spent up to now is 127.4 secs total energy = -546.61480822 Ry Harris-Foulkes estimate = -546.65530449 Ry estimated scf accuracy < 0.18577865 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 1.9 negative rho (up, down): 4.274E-05 0.000E+00 total cpu time spent up to now is 142.3 secs total energy = -546.59681767 Ry Harris-Foulkes estimate = -546.62685214 Ry estimated scf accuracy < 0.16211890 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 2.1 negative rho (up, down): 1.251E-03 0.000E+00 total cpu time spent up to now is 156.5 secs total energy = -546.60684424 Ry Harris-Foulkes estimate = -546.63716290 Ry estimated scf accuracy < 0.35501304 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 4.0 negative rho (up, down): 2.340E-03 0.000E+00 total cpu time spent up to now is 175.1 secs total energy = -546.63271319 Ry Harris-Foulkes estimate = -546.65569165 Ry estimated scf accuracy < 0.20880984 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 1.0 negative rho (up, down): 3.321E-03 0.000E+00 total cpu time spent up to now is 188.7 secs total energy = -546.61819390 Ry Harris-Foulkes estimate = -546.63674050 Ry estimated scf accuracy < 0.13692577 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.5 negative rho (up, down): 5.877E-03 0.000E+00 total cpu time spent up to now is 203.2 secs total energy = -546.60212224 Ry Harris-Foulkes estimate = -546.62309293 Ry estimated scf accuracy < 0.06139807 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 3.9 negative rho (up, down): 6.778E-03 0.000E+00 total cpu time spent up to now is 222.4 secs total energy = -546.61523511 Ry Harris-Foulkes estimate = -546.61493719 Ry estimated scf accuracy < 0.00036320 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 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 = 3.24E-07, avg # of iterations = 9.3 negative rho (up, down): 7.813E-03 0.000E+00 total cpu time spent up to now is 262.8 secs total energy = -546.61725386 Ry Harris-Foulkes estimate = -546.61783606 Ry estimated scf accuracy < 0.00897321 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 10.1 negative rho (up, down): 1.687E-02 0.000E+00 total cpu time spent up to now is 288.3 secs total energy = -546.61522304 Ry Harris-Foulkes estimate = -546.61729602 Ry estimated scf accuracy < 0.00687965 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 4.6 negative rho (up, down): 1.788E-02 0.000E+00 total cpu time spent up to now is 318.9 secs total energy = -546.61666465 Ry Harris-Foulkes estimate = -546.61662004 Ry estimated scf accuracy < 0.00009564 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-08, avg # of iterations = 1.6 negative rho (up, down): 7.502E-03 0.000E+00 total cpu time spent up to now is 333.3 secs total energy = -546.61533070 Ry Harris-Foulkes estimate = -546.61666801 Ry estimated scf accuracy < 0.00008526 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-08, avg # of iterations = 3.9 negative rho (up, down): 6.075E-03 0.000E+00 total cpu time spent up to now is 360.4 secs total energy = -546.61569517 Ry Harris-Foulkes estimate = -546.61594110 Ry estimated scf accuracy < 0.00006745 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-08, avg # of iterations = 2.9 negative rho (up, down): 6.173E-03 0.000E+00 total cpu time spent up to now is 381.4 secs total energy = -546.61574626 Ry Harris-Foulkes estimate = -546.61580113 Ry estimated scf accuracy < 0.00086213 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-08, avg # of iterations = 1.2 negative rho (up, down): 3.106E-03 0.000E+00 total cpu time spent up to now is 395.1 secs total energy = -546.61377171 Ry Harris-Foulkes estimate = -546.61578499 Ry estimated scf accuracy < 0.00004464 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 3.7 negative rho (up, down): 2.795E-03 0.000E+00 total cpu time spent up to now is 423.7 secs total energy = -546.61458225 Ry Harris-Foulkes estimate = -546.61504882 Ry estimated scf accuracy < 0.00006440 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 3.0 negative rho (up, down): 3.001E-03 0.000E+00 total cpu time spent up to now is 448.6 secs total energy = -546.61487062 Ry Harris-Foulkes estimate = -546.61487827 Ry estimated scf accuracy < 0.00003198 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 2.0 negative rho (up, down): 1.410E-02 0.000E+00 total cpu time spent up to now is 467.4 secs total energy = -546.61407459 Ry Harris-Foulkes estimate = -546.61488828 Ry estimated scf accuracy < 0.00003021 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 4.0 negative rho (up, down): 2.873E-02 0.000E+00 total cpu time spent up to now is 496.1 secs total energy = -546.61472343 Ry Harris-Foulkes estimate = -546.61512645 Ry estimated scf accuracy < 0.00001662 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 4.0 negative rho (up, down): 3.053E-02 0.000E+00 total cpu time spent up to now is 528.0 secs total energy = -546.61526147 Ry Harris-Foulkes estimate = -546.61542776 Ry estimated scf accuracy < 0.00001428 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 4.0 negative rho (up, down): 3.411E-02 0.000E+00 total cpu time spent up to now is 557.9 secs total energy = -546.61546538 Ry Harris-Foulkes estimate = -546.61554513 Ry estimated scf accuracy < 0.00000916 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-09, avg # of iterations = 3.0 negative rho (up, down): 2.088E-02 0.000E+00 total cpu time spent up to now is 582.7 secs total energy = -546.61272974 Ry Harris-Foulkes estimate = -546.61553363 Ry estimated scf accuracy < 0.00000842 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-09, avg # of iterations = 4.9 negative rho (up, down): 1.888E-02 0.000E+00 total cpu time spent up to now is 615.8 secs total energy = -546.61517573 Ry Harris-Foulkes estimate = -546.61517784 Ry estimated scf accuracy < 0.00003039 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-09, avg # of iterations = 2.6 negative rho (up, down): 3.045E-02 0.000E+00 total cpu time spent up to now is 636.6 secs total energy = -546.61521566 Ry Harris-Foulkes estimate = -546.61518768 Ry estimated scf accuracy < 0.00002445 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-09, avg # of iterations = 4.0 negative rho (up, down): 3.461E-02 0.000E+00 total cpu time spent up to now is 666.6 secs total energy = -546.61397301 Ry Harris-Foulkes estimate = -546.61550301 Ry estimated scf accuracy < 0.00005820 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-09, avg # of iterations = 4.1 negative rho (up, down): 2.399E-02 0.000E+00 total cpu time spent up to now is 698.1 secs total energy = -546.61476435 Ry Harris-Foulkes estimate = -546.61549681 Ry estimated scf accuracy < 0.00001374 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-09, avg # of iterations = 4.0 negative rho (up, down): 3.080E-02 0.000E+00 total cpu time spent up to now is 727.0 secs total energy = -546.61442656 Ry Harris-Foulkes estimate = -546.61537680 Ry estimated scf accuracy < 0.00003324 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-09, avg # of iterations = 4.0 negative rho (up, down): 2.695E-02 0.000E+00 total cpu time spent up to now is 758.6 secs total energy = -546.61531117 Ry Harris-Foulkes estimate = -546.61549893 Ry estimated scf accuracy < 0.00000927 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-09, avg # of iterations = 3.3 negative rho (up, down): 3.056E-02 0.000E+00 total cpu time spent up to now is 785.8 secs total energy = -546.61453123 Ry Harris-Foulkes estimate = -546.61542738 Ry estimated scf accuracy < 0.00001020 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-09, avg # of iterations = 4.0 negative rho (up, down): 4.029E-02 0.000E+00 total cpu time spent up to now is 819.1 secs total energy = -546.61428441 Ry Harris-Foulkes estimate = -546.61523984 Ry estimated scf accuracy < 0.00000626 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-09, avg # of iterations = 4.1 negative rho (up, down): 5.206E-02 0.000E+00 total cpu time spent up to now is 850.6 secs total energy = -546.61505533 Ry Harris-Foulkes estimate = -546.61514896 Ry estimated scf accuracy < 0.00000169 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 4.2 negative rho (up, down): 6.387E-02 0.000E+00 total cpu time spent up to now is 881.1 secs total energy = -546.61466556 Ry Harris-Foulkes estimate = -546.61521355 Ry estimated scf accuracy < 0.00000127 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 5.0 negative rho (up, down): 6.479E-02 0.000E+00 total cpu time spent up to now is 914.2 secs total energy = -546.61525214 Ry Harris-Foulkes estimate = -546.61523879 Ry estimated scf accuracy < 0.00000049 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 4.0 negative rho (up, down): 7.254E-02 0.000E+00 total cpu time spent up to now is 941.5 secs total energy = -546.61521536 Ry Harris-Foulkes estimate = -546.61525382 Ry estimated scf accuracy < 0.00000050 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 4.9 negative rho (up, down): 7.942E-02 0.000E+00 total cpu time spent up to now is 973.2 secs total energy = -546.61525175 Ry Harris-Foulkes estimate = -546.61526913 Ry estimated scf accuracy < 0.00000081 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 4.3 negative rho (up, down): 5.952E-02 0.000E+00 total cpu time spent up to now is 1004.0 secs total energy = -546.61460808 Ry Harris-Foulkes estimate = -546.61528778 Ry estimated scf accuracy < 0.00000112 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 7.2 negative rho (up, down): 5.877E-02 0.000E+00 total cpu time spent up to now is 1043.5 secs total energy = -546.61522292 Ry Harris-Foulkes estimate = -546.61522575 Ry estimated scf accuracy < 0.00000101 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 4.0 negative rho (up, down): 5.046E-02 0.000E+00 total cpu time spent up to now is 1075.1 secs total energy = -546.61513554 Ry Harris-Foulkes estimate = -546.61523751 Ry estimated scf accuracy < 0.00000035 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 5.0 negative rho (up, down): 4.896E-02 0.000E+00 total cpu time spent up to now is 1106.9 secs total energy = -546.61520873 Ry Harris-Foulkes estimate = -546.61521749 Ry estimated scf accuracy < 0.00000036 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 4.0 negative rho (up, down): 4.904E-02 0.000E+00 total cpu time spent up to now is 1135.9 secs total energy = -546.61521681 Ry Harris-Foulkes estimate = -546.61521524 Ry estimated scf accuracy < 0.00000045 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 2.0 negative rho (up, down): 4.991E-02 0.000E+00 total cpu time spent up to now is 1154.7 secs total energy = -546.61521543 Ry Harris-Foulkes estimate = -546.61521689 Ry estimated scf accuracy < 0.00000044 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 4.0 negative rho (up, down): 4.997E-02 0.000E+00 total cpu time spent up to now is 1183.5 secs total energy = -546.61522129 Ry Harris-Foulkes estimate = -546.61522115 Ry estimated scf accuracy < 0.00000034 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 3.0 negative rho (up, down): 4.974E-02 0.000E+00 total cpu time spent up to now is 1205.9 secs total energy = -546.61522008 Ry Harris-Foulkes estimate = -546.61522175 Ry estimated scf accuracy < 0.00000038 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 3.0 negative rho (up, down): 5.335E-02 0.000E+00 total cpu time spent up to now is 1228.4 secs total energy = -546.61520343 Ry Harris-Foulkes estimate = -546.61522053 Ry estimated scf accuracy < 0.00000035 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 4.2 negative rho (up, down): 6.390E-02 0.000E+00 total cpu time spent up to now is 1259.2 secs total energy = -546.61505892 Ry Harris-Foulkes estimate = -546.61522997 Ry estimated scf accuracy < 0.00000024 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 5.7 negative rho (up, down): 6.826E-02 0.000E+00 total cpu time spent up to now is 1294.5 secs total energy = -546.61522654 Ry Harris-Foulkes estimate = -546.61524547 Ry estimated scf accuracy < 0.00000024 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 5.0 negative rho (up, down): 5.808E-02 0.000E+00 total cpu time spent up to now is 1329.5 secs total energy = -546.61508638 Ry Harris-Foulkes estimate = -546.61525903 Ry estimated scf accuracy < 0.00000036 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 5.0 negative rho (up, down): 4.311E-02 0.000E+00 total cpu time spent up to now is 1364.3 secs total energy = -546.61471815 Ry Harris-Foulkes estimate = -546.61523848 Ry estimated scf accuracy < 0.00000031 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 7.7 negative rho (up, down): 4.318E-02 0.000E+00 total cpu time spent up to now is 1405.3 secs total energy = -546.61519448 Ry Harris-Foulkes estimate = -546.61517660 Ry estimated scf accuracy < 0.00000077 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 2.8 negative rho (up, down): 4.864E-02 0.000E+00 total cpu time spent up to now is 1426.4 secs total energy = -546.61516654 Ry Harris-Foulkes estimate = -546.61519458 Ry estimated scf accuracy < 0.00000072 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 5.0 negative rho (up, down): 5.184E-02 0.000E+00 total cpu time spent up to now is 1458.0 secs total energy = -546.61520775 Ry Harris-Foulkes estimate = -546.61521659 Ry estimated scf accuracy < 0.00000035 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 4.0 negative rho (up, down): 5.347E-02 0.000E+00 total cpu time spent up to now is 1488.7 secs total energy = -546.61522528 Ry Harris-Foulkes estimate = -546.61522546 Ry estimated scf accuracy < 0.00000024 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 4.0 negative rho (up, down): 5.432E-02 0.000E+00 total cpu time spent up to now is 1518.3 secs total energy = -546.61523067 Ry Harris-Foulkes estimate = -546.61522973 Ry estimated scf accuracy < 0.00000021 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 3.0 negative rho (up, down): 5.552E-02 0.000E+00 total cpu time spent up to now is 1543.1 secs total energy = -546.61523227 Ry Harris-Foulkes estimate = -546.61523174 Ry estimated scf accuracy < 0.00000020 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 4.0 negative rho (up, down): 5.816E-02 0.000E+00 total cpu time spent up to now is 1570.4 secs total energy = -546.61522723 Ry Harris-Foulkes estimate = -546.61523420 Ry estimated scf accuracy < 0.00000023 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 4.0 negative rho (up, down): 6.274E-02 0.000E+00 total cpu time spent up to now is 1602.9 secs total energy = -546.61521497 Ry Harris-Foulkes estimate = -546.61523928 Ry estimated scf accuracy < 0.00000017 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 4.748E-02 0.000E+00 total cpu time spent up to now is 1634.4 secs total energy = -546.61476450 Ry Harris-Foulkes estimate = -546.61524692 Ry estimated scf accuracy < 0.00000018 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 8.9 negative rho (up, down): 4.892E-02 0.000E+00 total cpu time spent up to now is 1677.7 secs total energy = -546.61520567 Ry Harris-Foulkes estimate = -546.61519892 Ry estimated scf accuracy < 0.00000053 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.0 negative rho (up, down): 4.809E-02 0.000E+00 total cpu time spent up to now is 1708.5 secs total energy = -546.61521462 Ry Harris-Foulkes estimate = -546.61521737 Ry estimated scf accuracy < 0.00000037 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.1 negative rho (up, down): 5.739E-02 0.000E+00 total cpu time spent up to now is 1732.4 secs total energy = -546.61506521 Ry Harris-Foulkes estimate = -546.61521542 Ry estimated scf accuracy < 0.00000038 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 6.4 negative rho (up, down): 5.305E-02 0.000E+00 total cpu time spent up to now is 1768.1 secs total energy = -546.61519524 Ry Harris-Foulkes estimate = -546.61523536 Ry estimated scf accuracy < 0.00000026 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 5.392E-02 0.000E+00 total cpu time spent up to now is 1799.6 secs total energy = -546.61523070 Ry Harris-Foulkes estimate = -546.61523014 Ry estimated scf accuracy < 0.00000021 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.6 negative rho (up, down): 4.967E-02 0.000E+00 total cpu time spent up to now is 1826.3 secs total energy = -546.61518487 Ry Harris-Foulkes estimate = -546.61523269 Ry estimated scf accuracy < 0.00000032 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 4.707E-02 0.000E+00 total cpu time spent up to now is 1859.6 secs total energy = -546.61519777 Ry Harris-Foulkes estimate = -546.61522018 Ry estimated scf accuracy < 0.00000030 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.1 negative rho (up, down): 7.230E-02 0.000E+00 total cpu time spent up to now is 1891.6 secs total energy = -546.61425969 Ry Harris-Foulkes estimate = -546.61521167 Ry estimated scf accuracy < 0.00000043 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 9.9 negative rho (up, down): 4.871E-02 0.000E+00 total cpu time spent up to now is 1941.5 secs total energy = -546.61434860 Ry Harris-Foulkes estimate = -546.61524530 Ry estimated scf accuracy < 0.00000037 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 9.8 negative rho (up, down): 5.276E-02 0.000E+00 total cpu time spent up to now is 1988.9 secs total energy = -546.61520634 Ry Harris-Foulkes estimate = -546.61520567 Ry estimated scf accuracy < 0.00000035 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.8 negative rho (up, down): 4.980E-02 0.000E+00 total cpu time spent up to now is 2021.3 secs total energy = -546.61519898 Ry Harris-Foulkes estimate = -546.61522914 Ry estimated scf accuracy < 0.00000030 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.5 negative rho (up, down): 5.051E-02 0.000E+00 total cpu time spent up to now is 2052.8 secs total energy = -546.61522138 Ry Harris-Foulkes estimate = -546.61521945 Ry estimated scf accuracy < 0.00000034 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 negative rho (up, down): 5.446E-02 0.000E+00 total cpu time spent up to now is 2077.0 secs total energy = -546.61519546 Ry Harris-Foulkes estimate = -546.61522219 Ry estimated scf accuracy < 0.00000032 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 5.167E-02 0.000E+00 total cpu time spent up to now is 2109.2 secs total energy = -546.61521133 Ry Harris-Foulkes estimate = -546.61523243 Ry estimated scf accuracy < 0.00000022 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.0 negative rho (up, down): 5.419E-02 0.000E+00 total cpu time spent up to now is 2142.5 secs total energy = -546.61522044 Ry Harris-Foulkes estimate = -546.61522627 Ry estimated scf accuracy < 0.00000027 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.0 negative rho (up, down): 4.672E-02 0.000E+00 total cpu time spent up to now is 2172.0 secs total energy = -546.61508595 Ry Harris-Foulkes estimate = -546.61523264 Ry estimated scf accuracy < 0.00000055 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 5.913E-02 0.000E+00 total cpu time spent up to now is 2206.2 secs total energy = -546.61496614 Ry Harris-Foulkes estimate = -546.61520701 Ry estimated scf accuracy < 0.00000096 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 8.0 negative rho (up, down): 6.871E-02 0.000E+00 total cpu time spent up to now is 2246.1 secs total energy = -546.61511630 Ry Harris-Foulkes estimate = -546.61523855 Ry estimated scf accuracy < 0.00000035 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 6.8 negative rho (up, down): 4.093E-02 0.000E+00 total cpu time spent up to now is 2283.0 secs total energy = -546.61376136 Ry Harris-Foulkes estimate = -546.61525564 Ry estimated scf accuracy < 0.00000037 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 9.6 negative rho (up, down): 4.713E-02 0.000E+00 total cpu time spent up to now is 2334.6 secs total energy = -546.61513925 Ry Harris-Foulkes estimate = -546.61514694 Ry estimated scf accuracy < 0.00000115 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 5.019E-02 0.000E+00 total cpu time spent up to now is 2367.8 secs total energy = -546.61520460 Ry Harris-Foulkes estimate = -546.61521006 Ry estimated scf accuracy < 0.00000051 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.3 negative rho (up, down): 4.947E-02 0.000E+00 total cpu time spent up to now is 2398.5 secs total energy = -546.61521702 Ry Harris-Foulkes estimate = -546.61521992 Ry estimated scf accuracy < 0.00000035 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 negative rho (up, down): 4.502E-02 0.000E+00 total cpu time spent up to now is 2425.2 secs total energy = -546.61515975 Ry Harris-Foulkes estimate = -546.61521804 Ry estimated scf accuracy < 0.00000038 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 5.474E-02 0.000E+00 total cpu time spent up to now is 2457.8 secs total energy = -546.61507222 Ry Harris-Foulkes estimate = -546.61519909 Ry estimated scf accuracy < 0.00000083 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.9 negative rho (up, down): 5.577E-02 0.000E+00 total cpu time spent up to now is 2494.3 secs total energy = -546.61523243 Ry Harris-Foulkes estimate = -546.61522902 Ry estimated scf accuracy < 0.00000037 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.0 negative rho (up, down): 5.856E-02 0.000E+00 total cpu time spent up to now is 2520.7 secs total energy = -546.61521731 Ry Harris-Foulkes estimate = -546.61523362 Ry estimated scf accuracy < 0.00000026 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 6.356E-02 0.000E+00 total cpu time spent up to now is 2552.3 secs total energy = -546.61518728 Ry Harris-Foulkes estimate = -546.61523913 Ry estimated scf accuracy < 0.00000029 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 6.030E-02 0.000E+00 total cpu time spent up to now is 2585.0 secs total energy = -546.61522450 Ry Harris-Foulkes estimate = -546.61524808 Ry estimated scf accuracy < 0.00000021 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.4 negative rho (up, down): 6.568E-02 0.000E+00 total cpu time spent up to now is 2616.4 secs total energy = -546.61521325 Ry Harris-Foulkes estimate = -546.61524373 Ry estimated scf accuracy < 0.00000022 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 6.855E-02 0.000E+00 total cpu time spent up to now is 2649.1 secs total energy = -546.61524870 Ry Harris-Foulkes estimate = -546.61525368 Ry estimated scf accuracy < 0.00000047 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.0 negative rho (up, down): 5.924E-02 0.000E+00 total cpu time spent up to now is 2681.9 secs total energy = -546.61512027 Ry Harris-Foulkes estimate = -546.61525983 Ry estimated scf accuracy < 0.00000058 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.3 negative rho (up, down): 5.533E-02 0.000E+00 total cpu time spent up to now is 2716.4 secs total energy = -546.61520965 Ry Harris-Foulkes estimate = -546.61523878 Ry estimated scf accuracy < 0.00000028 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 5.173E-02 0.000E+00 total cpu time spent up to now is 2748.3 secs total energy = -546.61520231 Ry Harris-Foulkes estimate = -546.61523232 Ry estimated scf accuracy < 0.00000020 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 5.0 negative rho (up, down): 6.202E-02 0.000E+00 total cpu time spent up to now is 2779.7 secs total energy = -546.61507149 Ry Harris-Foulkes estimate = -546.61522440 Ry estimated scf accuracy < 0.00000026 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 7.0 negative rho (up, down): 6.160E-02 0.000E+00 total cpu time spent up to now is 2816.6 secs total energy = -546.61524555 Ry Harris-Foulkes estimate = -546.61524398 Ry estimated scf accuracy < 0.00000016 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 3.0 negative rho (up, down): 6.213E-02 0.000E+00 total cpu time spent up to now is 2843.7 secs total energy = -546.61524670 Ry Harris-Foulkes estimate = -546.61524613 Ry estimated scf accuracy < 0.00000018 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 2.3 negative rho (up, down): 6.172E-02 0.000E+00 total cpu time spent up to now is 2863.3 secs total energy = -546.61524604 Ry Harris-Foulkes estimate = -546.61524694 Ry estimated scf accuracy < 0.00000017 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 3.0 negative rho (up, down): 6.207E-02 0.000E+00 total cpu time spent up to now is 2886.2 secs total energy = -546.61524673 Ry Harris-Foulkes estimate = -546.61524628 Ry estimated scf accuracy < 0.00000017 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 3.0 negative rho (up, down): 6.638E-02 0.000E+00 total cpu time spent up to now is 2910.4 secs total energy = -546.61522733 Ry Harris-Foulkes estimate = -546.61524715 Ry estimated scf accuracy < 0.00000018 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 5.0 negative rho (up, down): 7.749E-02 0.000E+00 total cpu time spent up to now is 2943.2 secs total energy = -546.61513467 Ry Harris-Foulkes estimate = -546.61525472 Ry estimated scf accuracy < 0.00000021 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Sb2O3.save init_run : 6.55s CPU 7.82s WALL ( 1 calls) electrons : 2910.94s CPU 2933.92s WALL ( 1 calls) Called by init_run: wfcinit : 6.18s CPU 6.23s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 2659.34s CPU 2679.92s WALL ( 100 calls) sum_band : 237.26s CPU 239.60s WALL ( 100 calls) v_of_rho : 0.91s CPU 0.91s WALL ( 101 calls) v_h : 0.07s CPU 0.08s WALL ( 101 calls) v_xc : 0.84s CPU 0.83s WALL ( 101 calls) newd : 11.95s CPU 11.96s WALL ( 101 calls) mix_rho : 0.86s CPU 0.88s WALL ( 100 calls) Called by c_bands: init_us_2 : 3.00s CPU 2.97s WALL ( 4824 calls) cegterg : 2617.07s CPU 2636.22s WALL ( 2400 calls) Called by sum_band: sum_band:bec : 27.28s CPU 27.33s WALL ( 2400 calls) addusdens : 5.33s CPU 5.35s WALL ( 100 calls) Called by *egterg: h_psi : 1535.62s CPU 1552.99s WALL ( 13052 calls) s_psi : 142.23s CPU 142.26s WALL ( 13052 calls) g_psi : 1.95s CPU 2.02s WALL ( 10628 calls) cdiaghg : 631.14s CPU 632.55s WALL ( 13028 calls) cegterg:over : 133.06s CPU 133.23s WALL ( 10628 calls) cegterg:upda : 75.89s CPU 76.20s WALL ( 10628 calls) cegterg:last : 53.12s CPU 53.11s WALL ( 3741 calls) cdiaghg:chol : 25.06s CPU 25.04s WALL ( 13028 calls) cdiaghg:inve : 19.33s CPU 19.76s WALL ( 13028 calls) cdiaghg:para : 44.56s CPU 44.45s WALL ( 26056 calls) Called by h_psi: h_psi:vloc : 1267.52s CPU 1284.73s WALL ( 13052 calls) h_psi:vnl : 265.44s CPU 265.61s WALL ( 13052 calls) add_vuspsi : 128.64s CPU 128.84s WALL ( 13052 calls) General routines calbec : 171.96s CPU 171.72s WALL ( 15452 calls) fft : 2.57s CPU 2.60s WALL ( 3123 calls) ffts : 0.45s CPU 0.43s WALL ( 804 calls) fftw : 1389.02s CPU 1408.56s WALL ( 5752784 calls) interpolate : 1.11s CPU 1.11s WALL ( 804 calls) davcio : 0.00s CPU 0.12s WALL ( 42 calls) Parallel routines fft_scatter : 986.29s CPU 999.82s WALL ( 5756711 calls) PWSCF : 48m38.90s CPU 49m 3.74s WALL This run was terminated on: 8:32: 8 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=