Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:19:12 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 192 processors R & G space division: proc/nbgrp/npool/nimage = 192 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 Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 9* 9 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 15 15 4 659 659 92 Max 16 16 5 670 670 99 Sum 3049 3049 847 127767 127767 18279 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 10.3581 a.u. unit-cell volume = 908.0686 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.358098 celldm(2)= 1.000000 celldm(3)= 0.943513 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.943513 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.059869 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 I read from file: /users/gautes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4717565 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4717565 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4717565 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 the symmetry operations in each class: E 1 C2 2 C6 3 C6^5 4 C3 5 C3^2 6 -E -1 -C2 -2 -C6 -3 -C6^5 -4 -C3 -5 -C3^2 -6 Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2119737), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4239475), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2119737), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4239475), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2119737), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4239475), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2119737), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4239475), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2119737), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4239475), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 127767 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 172, 68) NL pseudopotentials 0.19 Mb ( 86, 144) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 670) G-vector shells 0.00 Mb ( 343) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 172, 272) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.30 Mb ( 144, 2, 68) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99062, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 39.7 secs per-process dynamical memory: 23.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 54.1 secs total energy = -269.11945158 Ry Harris-Foulkes estimate = -270.97099856 Ry estimated scf accuracy < 4.23460835 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-03, avg # of iterations = 2.4 total cpu time spent up to now is 63.3 secs total energy = -269.57644068 Ry Harris-Foulkes estimate = -269.68636722 Ry estimated scf accuracy < 0.25048435 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 3.9 total cpu time spent up to now is 80.2 secs total energy = -269.84752376 Ry Harris-Foulkes estimate = -269.95077076 Ry estimated scf accuracy < 0.27187514 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 1.1 total cpu time spent up to now is 89.6 secs total energy = -269.85586000 Ry Harris-Foulkes estimate = -269.87309682 Ry estimated scf accuracy < 0.05235437 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.35E-05, avg # of iterations = 3.0 total cpu time spent up to now is 104.7 secs total energy = -269.89093569 Ry Harris-Foulkes estimate = -269.89608201 Ry estimated scf accuracy < 0.03141881 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 114.0 secs total energy = -269.87846248 Ry Harris-Foulkes estimate = -269.89112355 Ry estimated scf accuracy < 0.02116727 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 3.0 total cpu time spent up to now is 128.9 secs total energy = -269.88566393 Ry Harris-Foulkes estimate = -269.88843694 Ry estimated scf accuracy < 0.00699979 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 1.0 total cpu time spent up to now is 138.2 secs total energy = -269.88504993 Ry Harris-Foulkes estimate = -269.88604960 Ry estimated scf accuracy < 0.00161173 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 3.0 total cpu time spent up to now is 154.4 secs total energy = -269.88633385 Ry Harris-Foulkes estimate = -269.88673280 Ry estimated scf accuracy < 0.00146543 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 1.0 total cpu time spent up to now is 163.7 secs total energy = -269.88608015 Ry Harris-Foulkes estimate = -269.88637168 Ry estimated scf accuracy < 0.00058927 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.3 total cpu time spent up to now is 178.0 secs total energy = -269.88632182 Ry Harris-Foulkes estimate = -269.88635138 Ry estimated scf accuracy < 0.00009483 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 187.3 secs total energy = -269.88631241 Ry Harris-Foulkes estimate = -269.88632503 Ry estimated scf accuracy < 0.00003269 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-08, avg # of iterations = 3.0 total cpu time spent up to now is 202.7 secs total energy = -269.88632614 Ry Harris-Foulkes estimate = -269.88632547 Ry estimated scf accuracy < 0.00000103 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 4.2 total cpu time spent up to now is 216.9 secs total energy = -269.88632535 Ry Harris-Foulkes estimate = -269.88632650 Ry estimated scf accuracy < 0.00000453 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 226.3 secs total energy = -269.88632521 Ry Harris-Foulkes estimate = -269.88632546 Ry estimated scf accuracy < 0.00000192 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 238.7 secs total energy = -269.88632540 Ry Harris-Foulkes estimate = -269.88632539 Ry estimated scf accuracy < 0.00000058 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 248.1 secs total energy = -269.88632520 Ry Harris-Foulkes estimate = -269.88632541 Ry estimated scf accuracy < 0.00000062 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 260.4 secs total energy = -269.88632522 Ry Harris-Foulkes estimate = -269.88632522 Ry estimated scf accuracy < 0.00000021 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 2.1 total cpu time spent up to now is 270.4 secs total energy = -269.88632523 Ry Harris-Foulkes estimate = -269.88632523 Ry estimated scf accuracy < 0.00000017 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 2.2 total cpu time spent up to now is 280.4 secs total energy = -269.88632524 Ry Harris-Foulkes estimate = -269.88632524 Ry estimated scf accuracy < 0.00000013 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 1.2 total cpu time spent up to now is 289.8 secs total energy = -269.88632518 Ry Harris-Foulkes estimate = -269.88632525 Ry estimated scf accuracy < 0.00000011 Ry iteration # 22 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 3.8 total cpu time spent up to now is 310.7 secs total energy = -269.88632522 Ry Harris-Foulkes estimate = -269.88632524 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 2.9 total cpu time spent up to now is 321.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15967 PWs) bands (ev): -38.5897 -38.5897 -38.5506 -38.5506 -16.1476 -16.1476 -15.6129 -15.6129 -13.1530 -13.1530 -13.0849 -13.0849 -13.0830 -13.0830 -13.0075 -13.0075 -7.0041 -7.0041 -5.8946 -5.8946 -1.3069 -1.3069 -1.1685 -1.1685 -0.9126 -0.9126 -0.7307 -0.7307 -0.6476 -0.6476 -0.6115 -0.6115 1.8757 1.8757 1.8873 1.8873 2.2370 2.2370 2.2478 2.2478 2.5524 2.5524 2.9219 2.9219 3.0999 3.0999 3.1190 3.1190 3.4500 3.4500 3.4653 3.4653 3.8039 3.8039 3.9119 3.9119 8.4277 8.4277 8.7523 8.7523 8.8769 8.8769 9.5319 9.5319 9.8718 9.8718 10.2448 10.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2120 ( 16033 PWs) bands (ev): -38.5860 -38.5860 -38.5543 -38.5543 -16.0996 -16.0996 -15.6674 -15.6673 -13.1779 -13.1220 -13.1121 -13.1070 -13.0546 -13.0455 -13.0452 -12.9820 -6.9037 -6.9036 -6.0056 -6.0053 -1.6533 -1.5011 -1.2968 -1.0826 -1.0540 -1.0274 -0.7884 -0.7555 -0.6234 -0.5368 -0.4651 -0.3288 1.7870 1.7936 2.0645 2.0798 2.1676 2.1719 2.4359 2.4470 2.6210 2.6225 3.0217 3.0246 3.0859 3.1075 3.2032 3.2182 3.4638 3.4797 3.4800 3.4922 3.7567 3.7572 3.9112 3.9158 7.9038 8.3387 8.6653 8.8694 8.9020 9.1100 9.2587 9.3805 9.7637 9.9736 10.0041 10.1052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4239 ( 16076 PWs) bands (ev): -38.5762 -38.5762 -38.5641 -38.5641 -15.9711 -15.9711 -15.8062 -15.8062 -13.1790 -13.1579 -13.1051 -13.0817 -13.0717 -13.0495 -13.0046 -12.9801 -6.6352 -6.6351 -6.2919 -6.2916 -1.8460 -1.7841 -1.4918 -1.4109 -1.0225 -1.0126 -0.8435 -0.8395 -0.4870 -0.4197 -0.3262 -0.2491 1.9040 1.9171 1.9950 2.0168 2.4259 2.4298 2.5146 2.5237 2.8207 2.8227 3.0417 3.0417 3.2049 3.2252 3.3671 3.3783 3.3996 3.4162 3.4866 3.4970 3.7676 3.7734 3.8737 3.8810 7.7095 8.0823 8.1472 8.5388 9.0889 9.1685 9.2360 9.5609 9.6814 9.6936 9.7332 9.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 16015 PWs) bands (ev): -38.5897 -38.5897 -38.5506 -38.5506 -16.0913 -16.0879 -15.6371 -15.6344 -13.2355 -13.2319 -13.1872 -13.1861 -13.0266 -13.0251 -12.9863 -12.9848 -6.8496 -6.8396 -5.9007 -5.8972 -1.4844 -1.3747 -1.2602 -1.1714 -1.0178 -0.8946 -0.8005 -0.7903 -0.5546 -0.5060 -0.3440 -0.3333 1.7632 1.7656 1.7975 1.8005 2.3249 2.3294 2.4534 2.4743 2.6722 2.6877 2.7276 2.7448 2.9133 2.9209 3.0624 3.0668 3.1570 3.1641 3.4436 3.4458 3.8839 3.8985 3.9390 3.9551 8.2433 8.3668 8.6243 8.7033 9.1059 9.2155 9.5186 9.6407 9.7893 9.7982 10.3429 10.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2120 ( 16020 PWs) bands (ev): -38.5859 -38.5859 -38.5543 -38.5543 -16.0490 -16.0459 -15.6811 -15.6792 -13.2356 -13.2212 -13.1662 -13.1528 -13.0623 -13.0490 -12.9955 -12.9828 -6.7655 -6.7572 -5.9996 -5.9955 -1.6769 -1.5507 -1.2709 -1.1497 -1.0423 -0.9507 -0.7609 -0.6949 -0.5582 -0.4777 -0.3590 -0.2954 1.7409 1.7511 1.9603 1.9704 2.2365 2.2467 2.4529 2.4622 2.7226 2.7385 2.8216 2.8264 2.9218 2.9315 3.1212 3.1231 3.2760 3.2799 3.4625 3.4647 3.8714 3.8804 3.9059 3.9128 7.8826 8.1937 8.8147 8.9303 9.1234 9.2694 9.3331 9.4704 9.7512 9.9465 10.1655 10.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4239 ( 16038 PWs) bands (ev): -38.5762 -38.5762 -38.5641 -38.5641 -15.9368 -15.9349 -15.7955 -15.7954 -13.2105 -13.1969 -13.1369 -13.1161 -13.0902 -13.0878 -13.0190 -13.0102 -6.5402 -6.5347 -6.2488 -6.2441 -1.7885 -1.7221 -1.4251 -1.3510 -0.9894 -0.9658 -0.7484 -0.7221 -0.4833 -0.4484 -0.2938 -0.2597 1.8747 1.8776 2.0465 2.0510 2.2050 2.2131 2.3736 2.3814 2.8272 2.8332 2.9145 2.9255 3.0728 3.0843 3.2916 3.2948 3.3503 3.3591 3.4318 3.4369 3.7992 3.8061 3.8527 3.8624 7.8530 8.1138 8.4009 8.6737 9.1773 9.2853 9.5565 9.6775 9.7487 9.8294 9.9143 9.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 16039 PWs) bands (ev): -38.5897 -38.5897 -38.5506 -38.5506 -15.9603 -15.9561 -15.7129 -15.7092 -13.3458 -13.3452 -13.2453 -13.2452 -13.0581 -13.0575 -12.9478 -12.9471 -6.5124 -6.5016 -5.9952 -5.9887 -1.5247 -1.4644 -1.3450 -1.3190 -1.0580 -0.9875 -0.8550 -0.8153 -0.3542 -0.2706 -0.0474 0.0247 1.6667 1.6728 1.8031 1.8106 2.1305 2.1367 2.2338 2.2426 2.3710 2.3870 2.8714 2.8781 2.9588 2.9680 3.0186 3.0276 3.3443 3.3537 3.5160 3.5255 3.7343 3.7581 3.8774 3.9008 8.0440 8.0964 8.4534 8.5237 9.2396 9.3452 9.5784 9.6374 10.1142 10.3095 10.4717 10.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2120 ( 16037 PWs) bands (ev): -38.5859 -38.5859 -38.5543 -38.5543 -15.9338 -15.9302 -15.7329 -15.7301 -13.3305 -13.3234 -13.2253 -13.2166 -13.0906 -13.0836 -12.9753 -12.9706 -6.4727 -6.4638 -6.0540 -6.0481 -1.6119 -1.4486 -1.3285 -1.2500 -1.0915 -0.9322 -0.7873 -0.7351 -0.4302 -0.3228 -0.1673 -0.0752 1.7330 1.7379 1.8327 1.8424 2.1293 2.1365 2.3579 2.3680 2.3732 2.3838 2.7999 2.8080 2.9380 2.9440 3.0985 3.1067 3.3578 3.3669 3.4782 3.4899 3.7132 3.7360 3.8324 3.8550 8.0340 8.2284 8.6067 8.7376 9.1680 9.3791 9.4846 9.5862 10.1208 10.2943 10.3881 10.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4239 ( 16031 PWs) bands (ev): -38.5762 -38.5762 -38.5641 -38.5641 -15.8665 -15.8646 -15.7889 -15.7883 -13.2792 -13.2655 -13.2129 -13.1855 -13.1281 -13.1035 -13.0451 -13.0346 -6.3583 -6.3537 -6.1982 -6.1944 -1.6090 -1.5173 -1.3211 -1.2600 -0.9854 -0.8467 -0.6692 -0.5906 -0.5062 -0.4425 -0.3778 -0.2826 1.8013 1.8090 1.9005 1.9090 2.1332 2.1413 2.3490 2.3583 2.5830 2.5980 2.7159 2.7298 2.9814 2.9852 3.2046 3.2076 3.3213 3.3312 3.3896 3.3934 3.6999 3.7119 3.7469 3.7539 8.2642 8.4508 8.7180 8.8745 9.1461 9.2825 9.5283 9.5911 10.1522 10.2079 10.2498 10.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 16013 PWs) bands (ev): -38.5896 -38.5896 -38.5506 -38.5506 -15.9931 -15.9880 -15.6914 -15.6869 -13.3601 -13.3546 -13.2016 -13.1904 -13.0167 -13.0112 -12.9997 -12.9964 -6.5941 -6.5806 -5.9594 -5.9525 -1.5865 -1.5137 -1.3363 -1.1943 -0.9567 -0.9153 -0.8445 -0.7729 -0.5570 -0.3700 -0.0942 -0.0300 1.6789 1.6844 1.7517 1.7534 2.2044 2.2106 2.3508 2.3569 2.5555 2.5705 2.7189 2.7299 2.9423 2.9546 3.1529 3.1717 3.2171 3.2239 3.3917 3.3979 3.7818 3.7969 3.9229 3.9518 7.9902 8.0725 8.5156 8.6653 9.1526 9.3142 9.6495 9.7428 9.9742 10.1288 10.4927 10.6762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2120 ( 16009 PWs) bands (ev): -38.5859 -38.5859 -38.5543 -38.5543 -15.9622 -15.9578 -15.7173 -15.7140 -13.3329 -13.3273 -13.1903 -13.1816 -13.0501 -13.0487 -13.0116 -13.0074 -6.5421 -6.5309 -6.0295 -6.0230 -1.6617 -1.5463 -1.2603 -1.2044 -1.0221 -0.9237 -0.7626 -0.6699 -0.5682 -0.4077 -0.2006 -0.1122 1.7599 1.7654 1.8154 1.8200 2.1392 2.1450 2.4162 2.4263 2.5983 2.6096 2.7071 2.7142 2.9740 2.9861 3.0618 3.0694 3.3250 3.3287 3.4026 3.4079 3.7412 3.7507 3.8994 3.9163 7.9211 8.1117 8.7436 8.9493 9.0871 9.2772 9.5369 9.6537 10.0009 10.1056 10.3894 10.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4239 ( 16035 PWs) bands (ev): -38.5762 -38.5762 -38.5641 -38.5641 -15.8826 -15.8803 -15.7881 -15.7875 -13.2664 -13.2591 -13.1829 -13.1704 -13.1097 -13.0978 -13.0506 -13.0441 -6.3975 -6.3912 -6.2024 -6.1973 -1.6740 -1.5967 -1.3159 -1.2527 -0.9679 -0.9271 -0.6434 -0.5763 -0.5160 -0.4633 -0.3743 -0.2794 1.8733 1.8808 1.9964 2.0104 2.0440 2.0580 2.2933 2.3016 2.7114 2.7201 2.7842 2.7920 3.0521 3.0610 3.1616 3.1684 3.2952 3.2984 3.3530 3.3568 3.6952 3.7033 3.8024 3.8094 8.1466 8.3319 8.7445 8.9278 9.1275 9.2358 9.5447 9.6385 10.0547 10.0746 10.1981 10.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 16044 PWs) bands (ev): -38.5896 -38.5896 -38.5506 -38.5506 -15.8851 -15.8820 -15.7696 -15.7667 -13.4316 -13.4276 -13.1774 -13.1618 -13.0590 -13.0558 -12.9928 -12.9879 -6.3344 -6.3269 -6.0933 -6.0878 -1.6362 -1.5963 -1.3698 -1.0714 -1.0314 -0.8812 -0.8586 -0.8183 -0.4764 -0.1904 -0.0756 0.0199 1.6062 1.6077 1.7997 1.8067 2.0329 2.0402 2.2636 2.2666 2.5059 2.5292 2.7939 2.8108 2.8827 2.8926 3.1811 3.1883 3.3706 3.3753 3.4227 3.4283 3.7535 3.7798 3.8307 3.8416 7.8142 7.8477 8.5171 8.7001 9.0878 9.1032 9.6854 9.7342 10.3731 10.5449 10.6205 10.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2120 ( 16015 PWs) bands (ev): -38.5859 -38.5859 -38.5543 -38.5543 -15.8698 -15.8672 -15.7759 -15.7736 -13.3973 -13.3934 -13.1733 -13.1600 -13.0870 -13.0814 -13.0207 -13.0118 -6.3250 -6.3190 -6.1216 -6.1170 -1.6062 -1.5423 -1.3097 -1.1205 -1.0522 -0.8605 -0.8209 -0.7970 -0.5193 -0.2664 -0.1404 -0.0577 1.6381 1.6401 1.9345 1.9436 2.1171 2.1217 2.1953 2.2089 2.5260 2.5406 2.7540 2.7668 2.9082 2.9170 3.1901 3.1980 3.3194 3.3219 3.4154 3.4203 3.5962 3.6022 3.8740 3.8854 7.9987 8.0883 8.6512 8.8185 9.1456 9.2100 9.5629 9.6374 10.3001 10.4237 10.5770 10.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4239 ( 16029 PWs) bands (ev): -38.5762 -38.5762 -38.5641 -38.5641 -15.8334 -15.8323 -15.7972 -15.7964 -13.3101 -13.3057 -13.1938 -13.1827 -13.1380 -13.1202 -13.0678 -13.0572 -6.2797 -6.2769 -6.1970 -6.1950 -1.5180 -1.4635 -1.2183 -1.1571 -1.0833 -0.8950 -0.7830 -0.7526 -0.4892 -0.3408 -0.3109 -0.2291 1.7343 1.7396 1.9011 1.9082 2.2296 2.2459 2.4270 2.4362 2.5300 2.5348 2.6702 2.6834 2.9670 2.9746 3.1136 3.1185 3.2151 3.2195 3.3101 3.3125 3.6131 3.6147 3.7786 3.7851 8.4469 8.5576 8.9127 8.9760 9.1596 9.2787 9.4175 9.4765 10.2358 10.2906 10.3769 10.4089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5402 ev ! total energy = -269.88632522 Ry Harris-Foulkes estimate = -269.88632522 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -100.32791724 Ry hartree contribution = 78.00083266 Ry xc contribution = -61.41267609 Ry ewald contribution = -186.14656455 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file LiIO3.save init_run : 19.55s CPU 23.29s WALL ( 1 calls) electrons : 264.94s CPU 285.53s WALL ( 1 calls) Called by init_run: wfcinit : 8.06s CPU 9.47s WALL ( 1 calls) potinit : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 221.05s CPU 230.81s WALL ( 23 calls) sum_band : 38.96s CPU 39.68s WALL ( 23 calls) v_of_rho : 0.35s CPU 0.38s WALL ( 24 calls) v_h : 0.03s CPU 0.04s WALL ( 24 calls) v_xc : 0.32s CPU 0.34s WALL ( 24 calls) newd : 0.38s CPU 0.38s WALL ( 24 calls) mix_rho : 0.20s CPU 0.20s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 705 calls) cegterg : 219.80s CPU 224.44s WALL ( 345 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.91s WALL ( 345 calls) addusdens : 0.20s CPU 0.20s WALL ( 23 calls) Called by *egterg: h_psi : 187.28s CPU 191.79s WALL ( 1140 calls) s_psi : 2.79s CPU 2.75s WALL ( 1140 calls) g_psi : 0.10s CPU 0.07s WALL ( 780 calls) cdiaghg : 25.27s CPU 25.45s WALL ( 1125 calls) cegterg:over : 4.53s CPU 4.64s WALL ( 780 calls) cegterg:upda : 3.21s CPU 3.25s WALL ( 780 calls) cegterg:last : 1.47s CPU 1.47s WALL ( 345 calls) cdiaghg:chol : 0.91s CPU 0.93s WALL ( 1125 calls) cdiaghg:inve : 0.26s CPU 0.27s WALL ( 1125 calls) cdiaghg:para : 1.27s CPU 1.25s WALL ( 2250 calls) Called by h_psi: h_psi:vloc : 180.49s CPU 184.94s WALL ( 1140 calls) h_psi:vnl : 6.68s CPU 6.75s WALL ( 1140 calls) add_vuspsi : 2.65s CPU 2.61s WALL ( 1140 calls) General routines calbec : 5.54s CPU 5.70s WALL ( 1485 calls) fft : 0.68s CPU 0.73s WALL ( 452 calls) fftw : 211.57s CPU 216.36s WALL ( 285804 calls) Parallel routines fft_scatter : 182.24s CPU 186.09s WALL ( 286256 calls) PWSCF : 4m58.79s CPU 8m38.96s WALL This run was terminated on: 17:27:51 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=