Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:25:56 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 35 10 3679 1777 272 Max 58 36 11 3686 1797 279 Sum 2071 1277 371 132535 64331 9883 bravais-lattice index = 14 lattice parameter (alat) = 7.7460 a.u. unit-cell volume = 1345.7462 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 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)= 7.745987 celldm(2)= 1.337643 celldm(3)= 2.164674 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 1.337643 0.000000 ) a(3) = ( 0.000000 0.000000 2.164674 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.747583 -0.000000 ) b(3) = ( 0.000000 0.000000 0.461963 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6688217 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0823372 ) 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6688217 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0823372 ) 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 [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1539878), wk = 0.0222222 k( 3) = ( 0.0000000 0.1495167 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1495167 0.1539878), wk = 0.0444444 k( 5) = ( 0.0000000 0.2990334 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.2990334 0.1539878), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1539878), wk = 0.0222222 k( 9) = ( 0.1666667 0.1495167 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1495167 0.1539878), wk = 0.0444444 k( 11) = ( 0.1666667 0.2990334 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.2990334 0.1539878), wk = 0.0444444 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1539878), wk = 0.0222222 k( 15) = ( 0.3333333 0.1495167 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1495167 0.1539878), wk = 0.0444444 k( 17) = ( 0.3333333 0.2990334 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.2990334 0.1539878), wk = 0.0444444 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1539878), wk = 0.0222222 k( 21) = ( -0.5000000 0.1495167 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1495167 0.1539878), wk = 0.0444444 k( 23) = ( -0.5000000 0.2990334 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.2990334 0.1539878), wk = 0.0444444 k( 25) = ( -0.1666667 0.0000000 0.1539878), wk = 0.0222222 k( 26) = ( -0.1666667 -0.1495167 0.1539878), wk = 0.0444444 k( 27) = ( -0.1666667 -0.2990334 0.1539878), wk = 0.0444444 k( 28) = ( -0.3333333 0.0000000 0.1539878), wk = 0.0222222 k( 29) = ( -0.3333333 -0.1495167 0.1539878), wk = 0.0444444 k( 30) = ( -0.3333333 -0.2990334 0.1539878), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0222222 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 k( 25) = ( -0.1666667 -0.0000000 0.3333333), wk = 0.0222222 k( 26) = ( -0.1666667 -0.2000000 0.3333333), wk = 0.0444444 k( 27) = ( -0.1666667 -0.4000000 0.3333333), wk = 0.0444444 k( 28) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0222222 k( 29) = ( -0.3333333 -0.2000000 0.3333333), wk = 0.0444444 k( 30) = ( -0.3333333 -0.4000000 0.3333333), wk = 0.0444444 Dense grid: 132535 G-vectors FFT dimensions: ( 45, 60, 100) Smooth grid: 64331 G-vectors FFT dimensions: ( 36, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 470, 86) NL pseudopotentials 0.89 Mb ( 235, 248) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3684) G-vector shells 0.01 Mb ( 1860) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 470, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 71.99766, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 50.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 12.6 secs total energy = -402.83323440 Ry Harris-Foulkes estimate = -405.15862217 Ry estimated scf accuracy < 3.04182015 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 3.9 total cpu time spent up to now is 25.0 secs total energy = -403.14534154 Ry Harris-Foulkes estimate = -405.87318264 Ry estimated scf accuracy < 6.39071299 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 4.3 total cpu time spent up to now is 35.5 secs total energy = -404.41313721 Ry Harris-Foulkes estimate = -404.48632269 Ry estimated scf accuracy < 0.18447691 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 3.0 negative rho (up, down): 1.751E-04 0.000E+00 total cpu time spent up to now is 44.1 secs total energy = -404.44555668 Ry Harris-Foulkes estimate = -404.45359715 Ry estimated scf accuracy < 0.02230620 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 3.7 negative rho (up, down): 1.126E-03 0.000E+00 total cpu time spent up to now is 54.8 secs total energy = -404.45241847 Ry Harris-Foulkes estimate = -404.45225397 Ry estimated scf accuracy < 0.00130527 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 6.2 negative rho (up, down): 2.238E-03 0.000E+00 total cpu time spent up to now is 68.7 secs total energy = -404.45337836 Ry Harris-Foulkes estimate = -404.45306369 Ry estimated scf accuracy < 0.00067964 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-07, avg # of iterations = 3.0 negative rho (up, down): 7.150E-04 0.000E+00 total cpu time spent up to now is 78.3 secs total energy = -404.45178071 Ry Harris-Foulkes estimate = -404.45372008 Ry estimated scf accuracy < 0.00021030 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-07, avg # of iterations = 3.0 total cpu time spent up to now is 88.6 secs total energy = -404.44758903 Ry Harris-Foulkes estimate = -404.45249324 Ry estimated scf accuracy < 0.00014853 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 3.1 total cpu time spent up to now is 100.5 secs total energy = -404.45097185 Ry Harris-Foulkes estimate = -404.45091141 Ry estimated scf accuracy < 0.00005602 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 109.4 secs total energy = -404.45116306 Ry Harris-Foulkes estimate = -404.45099826 Ry estimated scf accuracy < 0.00005228 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 2.0 negative rho (up, down): 1.465E-02 0.000E+00 total cpu time spent up to now is 118.3 secs total energy = -404.44966077 Ry Harris-Foulkes estimate = -404.45121437 Ry estimated scf accuracy < 0.00004961 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 3.4 negative rho (up, down): 1.072E-03 0.000E+00 total cpu time spent up to now is 131.3 secs total energy = -404.43541132 Ry Harris-Foulkes estimate = -404.45273662 Ry estimated scf accuracy < 0.00007965 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 4.0 negative rho (up, down): 5.704E-03 0.000E+00 total cpu time spent up to now is 145.9 secs total energy = -404.44861230 Ry Harris-Foulkes estimate = -404.44926022 Ry estimated scf accuracy < 0.00008499 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 3.0 negative rho (up, down): 8.205E-03 0.000E+00 total cpu time spent up to now is 157.3 secs total energy = -404.44871660 Ry Harris-Foulkes estimate = -404.44894628 Ry estimated scf accuracy < 0.00008447 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 2.0 negative rho (up, down): 1.489E-02 0.000E+00 total cpu time spent up to now is 166.3 secs total energy = -404.44697646 Ry Harris-Foulkes estimate = -404.44877900 Ry estimated scf accuracy < 0.00008972 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 3.1 negative rho (up, down): 3.884E-02 0.000E+00 total cpu time spent up to now is 178.8 secs total energy = -404.42001258 Ry Harris-Foulkes estimate = -404.44823575 Ry estimated scf accuracy < 0.00007877 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 4.1 negative rho (up, down): 4.914E-01 0.000E+00 total cpu time spent up to now is 194.2 secs total energy = -404.17880384 Ry Harris-Foulkes estimate = -404.45331303 Ry estimated scf accuracy < 0.00013412 Ry iteration # 18 ecut= 50.00 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 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: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.89E-08, avg # of iterations = 17.9 negative rho (up, down): 1.296E-01 0.000E+00 total cpu time spent up to now is 223.2 secs total energy = -403.21557966 Ry Harris-Foulkes estimate = -404.73132195 Ry estimated scf accuracy < 2.62507443 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged 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 c_bands: 2 eigenvalues not converged ethr = 6.89E-08, avg # of iterations = 18.9 negative rho (up, down): 6.987E-03 0.000E+00 total cpu time spent up to now is 256.5 secs total energy = -404.41498851 Ry Harris-Foulkes estimate = -404.39248617 Ry estimated scf accuracy < 0.00039828 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 5.0 negative rho (up, down): 1.574E-01 0.000E+00 total cpu time spent up to now is 272.8 secs total energy = -404.42383497 Ry Harris-Foulkes estimate = -404.43718888 Ry estimated scf accuracy < 0.00005625 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 4.7 negative rho (up, down): 8.138E-02 0.000E+00 total cpu time spent up to now is 288.9 secs total energy = -404.44002488 Ry Harris-Foulkes estimate = -404.44963073 Ry estimated scf accuracy < 0.00098595 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 4.0 negative rho (up, down): 5.395E-02 0.000E+00 total cpu time spent up to now is 304.2 secs total energy = -404.44608176 Ry Harris-Foulkes estimate = -404.44670635 Ry estimated scf accuracy < 0.00003790 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-08, avg # of iterations = 3.2 negative rho (up, down): 4.025E-02 0.000E+00 total cpu time spent up to now is 316.9 secs total energy = -404.44706111 Ry Harris-Foulkes estimate = -404.44701495 Ry estimated scf accuracy < 0.00001692 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 negative rho (up, down): 5.181E-03 0.000E+00 total cpu time spent up to now is 329.1 secs total energy = -404.44566369 Ry Harris-Foulkes estimate = -404.44734219 Ry estimated scf accuracy < 0.00002885 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 4.072E-06 0.000E+00 total cpu time spent up to now is 343.2 secs total energy = -404.44899111 Ry Harris-Foulkes estimate = -404.44883434 Ry estimated scf accuracy < 0.00006538 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 356.1 secs total energy = -404.44984488 Ry Harris-Foulkes estimate = -404.44964599 Ry estimated scf accuracy < 0.00005960 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 368.3 secs total energy = -404.45009417 Ry Harris-Foulkes estimate = -404.45014254 Ry estimated scf accuracy < 0.00005149 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.5 negative rho (up, down): 3.877E-05 0.000E+00 total cpu time spent up to now is 381.4 secs total energy = -404.45086462 Ry Harris-Foulkes estimate = -404.45096934 Ry estimated scf accuracy < 0.00004212 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 2.8 total cpu time spent up to now is 391.1 secs total energy = -404.45050093 Ry Harris-Foulkes estimate = -404.45091355 Ry estimated scf accuracy < 0.00004289 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 negative rho (up, down): 3.206E-03 0.000E+00 total cpu time spent up to now is 401.9 secs total energy = -404.44688022 Ry Harris-Foulkes estimate = -404.45063333 Ry estimated scf accuracy < 0.00004531 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 9.296E-02 0.000E+00 total cpu time spent up to now is 415.6 secs total energy = -404.41620079 Ry Harris-Foulkes estimate = -404.44912935 Ry estimated scf accuracy < 0.00005953 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 negative rho (up, down): 9.747E-02 0.000E+00 total cpu time spent up to now is 432.2 secs total energy = -404.45704336 Ry Harris-Foulkes estimate = -404.45626069 Ry estimated scf accuracy < 0.00056833 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 negative rho (up, down): 1.433E-01 0.000E+00 total cpu time spent up to now is 442.5 secs total energy = -404.45889199 Ry Harris-Foulkes estimate = -404.45706646 Ry estimated scf accuracy < 0.00064965 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 total cpu time spent up to now is 457.8 secs total energy = -404.39661493 Ry Harris-Foulkes estimate = -404.46143237 Ry estimated scf accuracy < 0.00189380 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 total cpu time spent up to now is 474.7 secs total energy = -404.44976724 Ry Harris-Foulkes estimate = -404.44981740 Ry estimated scf accuracy < 0.00004714 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 negative rho (up, down): 1.803E-06 0.000E+00 total cpu time spent up to now is 486.9 secs total energy = -404.45043977 Ry Harris-Foulkes estimate = -404.45012820 Ry estimated scf accuracy < 0.00005035 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 negative rho (up, down): 5.942E-03 0.000E+00 total cpu time spent up to now is 499.2 secs total energy = -404.45050955 Ry Harris-Foulkes estimate = -404.45091997 Ry estimated scf accuracy < 0.00004420 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 8.868E-03 0.000E+00 total cpu time spent up to now is 513.2 secs total energy = -404.45205913 Ry Harris-Foulkes estimate = -404.45191127 Ry estimated scf accuracy < 0.00004697 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 523.2 secs total energy = -404.44561052 Ry Harris-Foulkes estimate = -404.45211067 Ry estimated scf accuracy < 0.00005051 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 4.425E-03 0.000E+00 total cpu time spent up to now is 537.9 secs total energy = -404.44862963 Ry Harris-Foulkes estimate = -404.45019551 Ry estimated scf accuracy < 0.00005165 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 1.928E-04 0.000E+00 total cpu time spent up to now is 552.0 secs total energy = -404.45023522 Ry Harris-Foulkes estimate = -404.45183411 Ry estimated scf accuracy < 0.00004354 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.9 negative rho (up, down): 1.359E-01 0.000E+00 total cpu time spent up to now is 565.5 secs total energy = -404.42824571 Ry Harris-Foulkes estimate = -404.45107254 Ry estimated scf accuracy < 0.00004327 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 negative rho (up, down): 1.169E-01 0.000E+00 total cpu time spent up to now is 582.2 secs total energy = -404.45828947 Ry Harris-Foulkes estimate = -404.46018828 Ry estimated scf accuracy < 0.00161577 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 3.540E-03 0.000E+00 total cpu time spent up to now is 596.0 secs total energy = -404.38311214 Ry Harris-Foulkes estimate = -404.45869203 Ry estimated scf accuracy < 0.00105155 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 negative rho (up, down): 2.202E-02 0.000E+00 total cpu time spent up to now is 612.8 secs total energy = -404.44586624 Ry Harris-Foulkes estimate = -404.44796211 Ry estimated scf accuracy < 0.00006357 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 1.875E-04 0.000E+00 total cpu time spent up to now is 626.8 secs total energy = -404.44591447 Ry Harris-Foulkes estimate = -404.44767235 Ry estimated scf accuracy < 0.00006105 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 total cpu time spent up to now is 641.6 secs total energy = -404.44987180 Ry Harris-Foulkes estimate = -404.44979348 Ry estimated scf accuracy < 0.00005520 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.3 negative rho (up, down): 6.347E-04 0.000E+00 total cpu time spent up to now is 654.9 secs total energy = -404.45069302 Ry Harris-Foulkes estimate = -404.45057200 Ry estimated scf accuracy < 0.00004670 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.4 negative rho (up, down): 3.180E-04 0.000E+00 total cpu time spent up to now is 667.6 secs total energy = -404.45097686 Ry Harris-Foulkes estimate = -404.45118335 Ry estimated scf accuracy < 0.00004248 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 2.6 negative rho (up, down): 4.661E-04 0.000E+00 total cpu time spent up to now is 677.1 secs total energy = -404.45109138 Ry Harris-Foulkes estimate = -404.45101714 Ry estimated scf accuracy < 0.00004373 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 685.9 secs total energy = -404.45019394 Ry Harris-Foulkes estimate = -404.45110115 Ry estimated scf accuracy < 0.00004308 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 negative rho (up, down): 3.713E-03 0.000E+00 total cpu time spent up to now is 698.2 secs total energy = -404.44717252 Ry Harris-Foulkes estimate = -404.45056016 Ry estimated scf accuracy < 0.00004693 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 2.767E-01 0.000E+00 total cpu time spent up to now is 711.9 secs total energy = -404.36163902 Ry Harris-Foulkes estimate = -404.44916385 Ry estimated scf accuracy < 0.00005853 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 7.7 negative rho (up, down): 2.571E-03 0.000E+00 total cpu time spent up to now is 732.7 secs total energy = -404.28865422 Ry Harris-Foulkes estimate = -404.48847862 Ry estimated scf accuracy < 0.02613993 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 7.6 negative rho (up, down): 3.974E-02 0.000E+00 total cpu time spent up to now is 753.5 secs total energy = -404.44916944 Ry Harris-Foulkes estimate = -404.44910898 Ry estimated scf accuracy < 0.00004451 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 5.726E-02 0.000E+00 total cpu time spent up to now is 768.4 secs total energy = -404.45405744 Ry Harris-Foulkes estimate = -404.45355521 Ry estimated scf accuracy < 0.00012571 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 3.208E-02 0.000E+00 total cpu time spent up to now is 782.2 secs total energy = -404.39269068 Ry Harris-Foulkes estimate = -404.45448009 Ry estimated scf accuracy < 0.00021210 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 negative rho (up, down): 2.752E-04 0.000E+00 total cpu time spent up to now is 798.9 secs total energy = -404.43742800 Ry Harris-Foulkes estimate = -404.44665893 Ry estimated scf accuracy < 0.00005017 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 6.349E-02 0.000E+00 total cpu time spent up to now is 814.2 secs total energy = -404.44143836 Ry Harris-Foulkes estimate = -404.45092747 Ry estimated scf accuracy < 0.00004245 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 negative rho (up, down): 1.229E-01 0.000E+00 total cpu time spent up to now is 830.0 secs total energy = -404.45541256 Ry Harris-Foulkes estimate = -404.45459064 Ry estimated scf accuracy < 0.00025508 Ry iteration # 61 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.1 negative rho (up, down): 1.339E-01 0.000E+00 total cpu time spent up to now is 845.4 secs total energy = -404.46013667 Ry Harris-Foulkes estimate = -404.45912738 Ry estimated scf accuracy < 0.00122357 Ry iteration # 62 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 1.060E-01 0.000E+00 total cpu time spent up to now is 858.3 secs total energy = -404.45671327 Ry Harris-Foulkes estimate = -404.46026169 Ry estimated scf accuracy < 0.00157862 Ry iteration # 63 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 1.380E-01 0.000E+00 total cpu time spent up to now is 872.9 secs total energy = -404.45962968 Ry Harris-Foulkes estimate = -404.45756460 Ry estimated scf accuracy < 0.00081956 Ry iteration # 64 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 1.995E-01 0.000E+00 total cpu time spent up to now is 887.5 secs total energy = -404.46534219 Ry Harris-Foulkes estimate = -404.46067564 Ry estimated scf accuracy < 0.00173629 Ry iteration # 65 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 negative rho (up, down): 1.937E-01 0.000E+00 total cpu time spent up to now is 903.4 secs total energy = -404.46803122 Ry Harris-Foulkes estimate = -404.46942747 Ry estimated scf accuracy < 0.00611453 Ry iteration # 66 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.1 negative rho (up, down): 3.264E-02 0.000E+00 total cpu time spent up to now is 914.6 secs total energy = -404.41578473 Ry Harris-Foulkes estimate = -404.46807845 Ry estimated scf accuracy < 0.00544425 Ry iteration # 67 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.2 negative rho (up, down): 2.861E-04 0.000E+00 total cpu time spent up to now is 931.9 secs total energy = -404.44366088 Ry Harris-Foulkes estimate = -404.45200270 Ry estimated scf accuracy < 0.00010278 Ry iteration # 68 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.1 negative rho (up, down): 4.104E-04 0.000E+00 total cpu time spent up to now is 947.5 secs total energy = -404.45096337 Ry Harris-Foulkes estimate = -404.45047101 Ry estimated scf accuracy < 0.00004335 Ry iteration # 69 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 2.0 negative rho (up, down): 7.172E-05 0.000E+00 total cpu time spent up to now is 956.0 secs total energy = -404.44924174 Ry Harris-Foulkes estimate = -404.45096575 Ry estimated scf accuracy < 0.00004269 Ry iteration # 70 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.9 negative rho (up, down): 1.028E-04 0.000E+00 total cpu time spent up to now is 969.6 secs total energy = -404.45007483 Ry Harris-Foulkes estimate = -404.45012988 Ry estimated scf accuracy < 0.00004956 Ry iteration # 71 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 2.0 negative rho (up, down): 1.283E-03 0.000E+00 total cpu time spent up to now is 978.5 secs total energy = -404.44935609 Ry Harris-Foulkes estimate = -404.45008415 Ry estimated scf accuracy < 0.00005037 Ry iteration # 72 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 7.779E-03 0.000E+00 total cpu time spent up to now is 992.3 secs total energy = -404.45138283 Ry Harris-Foulkes estimate = -404.45133821 Ry estimated scf accuracy < 0.00004132 Ry iteration # 73 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 1.461E-03 0.000E+00 total cpu time spent up to now is 1006.0 secs total energy = -404.45080114 Ry Harris-Foulkes estimate = -404.45199734 Ry estimated scf accuracy < 0.00004681 Ry iteration # 74 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.1 negative rho (up, down): 7.945E-03 0.000E+00 total cpu time spent up to now is 1019.8 secs total energy = -404.45144998 Ry Harris-Foulkes estimate = -404.45136982 Ry estimated scf accuracy < 0.00004220 Ry iteration # 75 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 7.469E-02 0.000E+00 total cpu time spent up to now is 1033.4 secs total energy = -404.44701402 Ry Harris-Foulkes estimate = -404.45201019 Ry estimated scf accuracy < 0.00004760 Ry iteration # 76 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.6 negative rho (up, down): 2.003E-01 0.000E+00 total cpu time spent up to now is 1048.8 secs total energy = -404.29013925 Ry Harris-Foulkes estimate = -404.45544987 Ry estimated scf accuracy < 0.00034898 Ry iteration # 77 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.35E-08, avg # of iterations = 6.9 negative rho (up, down): 2.222E-02 0.000E+00 total cpu time spent up to now is 1068.3 secs total energy = -404.40113341 Ry Harris-Foulkes estimate = -404.45321603 Ry estimated scf accuracy < 0.00404492 Ry iteration # 78 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.5 negative rho (up, down): 1.673E-01 0.000E+00 total cpu time spent up to now is 1086.2 secs total energy = -404.43001472 Ry Harris-Foulkes estimate = -404.44778468 Ry estimated scf accuracy < 0.00005655 Ry iteration # 79 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 negative rho (up, down): 1.606E-01 0.000E+00 total cpu time spent up to now is 1102.8 secs total energy = -404.45071786 Ry Harris-Foulkes estimate = -404.45127210 Ry estimated scf accuracy < 0.00168542 Ry iteration # 80 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.1 negative rho (up, down): 1.035E-01 0.000E+00 total cpu time spent up to now is 1114.1 secs total energy = -404.44373422 Ry Harris-Foulkes estimate = -404.45077635 Ry estimated scf accuracy < 0.00139376 Ry iteration # 81 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 1.401E-01 0.000E+00 total cpu time spent up to now is 1129.5 secs total energy = -404.44800650 Ry Harris-Foulkes estimate = -404.44756861 Ry estimated scf accuracy < 0.00023488 Ry iteration # 82 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 7.927E-02 0.000E+00 total cpu time spent up to now is 1144.3 secs total energy = -404.44290311 Ry Harris-Foulkes estimate = -404.44941606 Ry estimated scf accuracy < 0.00079670 Ry iteration # 83 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 1.812E-01 0.000E+00 total cpu time spent up to now is 1159.7 secs total energy = -404.44232884 Ry Harris-Foulkes estimate = -404.44721483 Ry estimated scf accuracy < 0.00010300 Ry iteration # 84 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.9 negative rho (up, down): 4.131E-02 0.000E+00 total cpu time spent up to now is 1175.8 secs total energy = -404.42130643 Ry Harris-Foulkes estimate = -404.45287100 Ry estimated scf accuracy < 0.00244209 Ry iteration # 85 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 negative rho (up, down): 4.174E-05 0.000E+00 total cpu time spent up to now is 1192.6 secs total energy = -404.43991555 Ry Harris-Foulkes estimate = -404.44707630 Ry estimated scf accuracy < 0.00005218 Ry iteration # 86 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.4 negative rho (up, down): 2.005E-03 0.000E+00 total cpu time spent up to now is 1208.2 secs total energy = -404.44891737 Ry Harris-Foulkes estimate = -404.44983074 Ry estimated scf accuracy < 0.00004812 Ry iteration # 87 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.1 negative rho (up, down): 4.527E-02 0.000E+00 total cpu time spent up to now is 1222.0 secs total energy = -404.44804837 Ry Harris-Foulkes estimate = -404.45143619 Ry estimated scf accuracy < 0.00003978 Ry iteration # 88 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.1 total cpu time spent up to now is 1237.1 secs total energy = -404.43749989 Ry Harris-Foulkes estimate = -404.45378059 Ry estimated scf accuracy < 0.00014143 Ry iteration # 89 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.4 negative rho (up, down): 6.649E-02 0.000E+00 total cpu time spent up to now is 1253.1 secs total energy = -404.42805256 Ry Harris-Foulkes estimate = -404.45050578 Ry estimated scf accuracy < 0.00004577 Ry iteration # 90 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.9 negative rho (up, down): 9.514E-02 0.000E+00 total cpu time spent up to now is 1269.1 secs total energy = -404.44663117 Ry Harris-Foulkes estimate = -404.44682064 Ry estimated scf accuracy < 0.00008161 Ry iteration # 91 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.1 negative rho (up, down): 8.031E-02 0.000E+00 total cpu time spent up to now is 1283.6 secs total energy = -404.44715207 Ry Harris-Foulkes estimate = -404.44750133 Ry estimated scf accuracy < 0.00018792 Ry iteration # 92 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.2 negative rho (up, down): 4.566E-02 0.000E+00 total cpu time spent up to now is 1296.1 secs total energy = -404.44611942 Ry Harris-Foulkes estimate = -404.44740014 Ry estimated scf accuracy < 0.00011849 Ry iteration # 93 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 6.372E-02 0.000E+00 total cpu time spent up to now is 1310.8 secs total energy = -404.44699628 Ry Harris-Foulkes estimate = -404.44751843 Ry estimated scf accuracy < 0.00006486 Ry iteration # 94 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.3 negative rho (up, down): 4.954E-02 0.000E+00 total cpu time spent up to now is 1323.5 secs total energy = -404.44724201 Ry Harris-Foulkes estimate = -404.44736686 Ry estimated scf accuracy < 0.00008023 Ry iteration # 95 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.2 negative rho (up, down): 4.106E-02 0.000E+00 total cpu time spent up to now is 1335.9 secs total energy = -404.44750541 Ry Harris-Foulkes estimate = -404.44747340 Ry estimated scf accuracy < 0.00006510 Ry iteration # 96 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 negative rho (up, down): 8.615E-02 0.000E+00 total cpu time spent up to now is 1347.0 secs total energy = -404.44516274 Ry Harris-Foulkes estimate = -404.44759290 Ry estimated scf accuracy < 0.00006103 Ry iteration # 97 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 4.0 negative rho (up, down): 4.078E-02 0.000E+00 total cpu time spent up to now is 1361.9 secs total energy = -404.38005151 Ry Harris-Foulkes estimate = -404.44738029 Ry estimated scf accuracy < 0.00013024 Ry iteration # 98 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 negative rho (up, down): 1.838E-01 0.000E+00 total cpu time spent up to now is 1379.0 secs total energy = -404.44581793 Ry Harris-Foulkes estimate = -404.45263568 Ry estimated scf accuracy < 0.00013198 Ry iteration # 99 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.0 negative rho (up, down): 3.074E-03 0.000E+00 total cpu time spent up to now is 1395.8 secs total energy = -404.33546248 Ry Harris-Foulkes estimate = -404.46624149 Ry estimated scf accuracy < 0.00443456 Ry iteration #100 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 5.4 negative rho (up, down): 9.015E-04 0.000E+00 total cpu time spent up to now is 1413.7 secs total energy = -404.44820967 Ry Harris-Foulkes estimate = -404.44791166 Ry estimated scf accuracy < 0.00006490 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbOF.save init_run : 2.91s CPU 2.99s WALL ( 1 calls) electrons : 1387.85s CPU 1409.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 2.54s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 1262.43s CPU 1276.02s WALL ( 100 calls) sum_band : 114.68s CPU 118.74s WALL ( 100 calls) v_of_rho : 0.59s CPU 0.58s WALL ( 101 calls) v_h : 0.05s CPU 0.04s WALL ( 101 calls) v_xc : 0.54s CPU 0.54s WALL ( 101 calls) newd : 9.14s CPU 12.59s WALL ( 101 calls) mix_rho : 0.72s CPU 0.72s WALL ( 100 calls) Called by c_bands: init_us_2 : 3.25s CPU 3.23s WALL ( 6030 calls) cegterg : 1224.43s CPU 1236.74s WALL ( 3000 calls) Called by sum_band: sum_band:bec : 16.68s CPU 16.73s WALL ( 3000 calls) addusdens : 5.19s CPU 8.15s WALL ( 100 calls) Called by *egterg: h_psi : 719.63s CPU 728.38s WALL ( 15712 calls) s_psi : 69.26s CPU 69.24s WALL ( 15712 calls) g_psi : 2.34s CPU 2.38s WALL ( 12682 calls) cdiaghg : 245.47s CPU 248.84s WALL ( 15682 calls) cegterg:over : 72.09s CPU 71.86s WALL ( 12682 calls) cegterg:upda : 52.36s CPU 52.58s WALL ( 12682 calls) cegterg:last : 33.17s CPU 33.31s WALL ( 4620 calls) cdiaghg:chol : 14.44s CPU 14.92s WALL ( 15682 calls) cdiaghg:inve : 10.63s CPU 10.36s WALL ( 15682 calls) cdiaghg:para : 18.81s CPU 19.40s WALL ( 31364 calls) Called by h_psi: h_psi:vloc : 585.22s CPU 593.07s WALL ( 15712 calls) h_psi:vnl : 131.24s CPU 132.02s WALL ( 15712 calls) add_vuspsi : 68.66s CPU 68.65s WALL ( 15712 calls) General routines calbec : 77.42s CPU 78.33s WALL ( 18712 calls) fft : 1.48s CPU 1.43s WALL ( 3123 calls) ffts : 0.20s CPU 0.20s WALL ( 804 calls) fftw : 614.84s CPU 623.26s WALL ( 4876372 calls) interpolate : 0.54s CPU 0.54s WALL ( 804 calls) davcio : 0.01s CPU 0.04s WALL ( 48 calls) Parallel routines fft_scatter : 232.49s CPU 235.57s WALL ( 4880299 calls) PWSCF : 23m12.37s CPU 23m34.29s WALL This run was terminated on: 18:49:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=