Program PWSCF v.5.1.1 starts on 28Nov2015 at 21:35:43 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 63 17 2687 2687 381 Max 64 64 18 2692 2692 386 Sum 3055 3055 847 129093 129093 18423 bravais-lattice index = 14 lattice parameter (alat) = 10.3879 a.u. unit-cell volume = 918.0726 (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)= 10.387937 celldm(2)= 1.000000 celldm(3)= 0.945711 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 0.945711 ) 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 1.057406 ) PseudoPot. # 1 for O read from file: /home/autes/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: /home/autes/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: /home/autes/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 ) ( 0.4728555 ) 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 ) ( 0.4728555 ) 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 ) ( 0.4728555 ) 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 0.2114811), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4229622), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2114811), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4229622), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2114811), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4229622), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2114811), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4229622), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2114811), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4229622), 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: 129093 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 700, 68) NL pseudopotentials 0.77 Mb ( 350, 144) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2690) G-vector shells 0.01 Mb ( 1302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 700, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.30 Mb ( 144, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 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 58.6 secs per-process dynamical memory: 42.5 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 73.0 secs total energy = -269.11549435 Ry Harris-Foulkes estimate = -270.97343525 Ry estimated scf accuracy < 4.24716237 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-03, avg # of iterations = 2.7 total cpu time spent up to now is 82.6 secs total energy = -269.59745849 Ry Harris-Foulkes estimate = -269.69743935 Ry estimated scf accuracy < 0.23342692 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-04, avg # of iterations = 4.0 total cpu time spent up to now is 99.5 secs total energy = -269.84913157 Ry Harris-Foulkes estimate = -269.94786087 Ry estimated scf accuracy < 0.24946140 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-04, avg # of iterations = 1.1 total cpu time spent up to now is 107.5 secs total energy = -269.86133591 Ry Harris-Foulkes estimate = -269.87554517 Ry estimated scf accuracy < 0.04409408 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-05, avg # of iterations = 3.0 total cpu time spent up to now is 121.5 secs total energy = -269.89302628 Ry Harris-Foulkes estimate = -269.89953027 Ry estimated scf accuracy < 0.03419749 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 129.4 secs total energy = -269.88141906 Ry Harris-Foulkes estimate = -269.89334146 Ry estimated scf accuracy < 0.02040203 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 3.0 total cpu time spent up to now is 143.0 secs total energy = -269.88857743 Ry Harris-Foulkes estimate = -269.89103882 Ry estimated scf accuracy < 0.00622790 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 150.9 secs total energy = -269.88796021 Ry Harris-Foulkes estimate = -269.88892941 Ry estimated scf accuracy < 0.00139209 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 3.1 total cpu time spent up to now is 165.8 secs total energy = -269.88910440 Ry Harris-Foulkes estimate = -269.88993656 Ry estimated scf accuracy < 0.00255748 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 173.7 secs total energy = -269.88875933 Ry Harris-Foulkes estimate = -269.88918744 Ry estimated scf accuracy < 0.00083940 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 3.0 total cpu time spent up to now is 186.8 secs total energy = -269.88918859 Ry Harris-Foulkes estimate = -269.88926898 Ry estimated scf accuracy < 0.00023821 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-07, avg # of iterations = 1.0 total cpu time spent up to now is 194.7 secs total energy = -269.88918355 Ry Harris-Foulkes estimate = -269.88919566 Ry estimated scf accuracy < 0.00008335 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 206.8 secs total energy = -269.88919671 Ry Harris-Foulkes estimate = -269.88920051 Ry estimated scf accuracy < 0.00001161 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 214.7 secs total energy = -269.88919527 Ry Harris-Foulkes estimate = -269.88919717 Ry estimated scf accuracy < 0.00000362 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 227.7 secs total energy = -269.88919724 Ry Harris-Foulkes estimate = -269.88919781 Ry estimated scf accuracy < 0.00000139 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 1.0 total cpu time spent up to now is 235.6 secs total energy = -269.88919716 Ry Harris-Foulkes estimate = -269.88919732 Ry estimated scf accuracy < 0.00000026 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 249.0 secs total energy = -269.88919737 Ry Harris-Foulkes estimate = -269.88919754 Ry estimated scf accuracy < 0.00000041 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 1.0 total cpu time spent up to now is 256.9 secs total energy = -269.88919738 Ry Harris-Foulkes estimate = -269.88919740 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 271.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16135 PWs) bands (ev): -38.7304 -38.7304 -38.6934 -38.6934 -16.2128 -16.2128 -15.6974 -15.6974 -13.2395 -13.2395 -13.1719 -13.1719 -13.1689 -13.1689 -13.0943 -13.0943 -7.1094 -7.1094 -6.0398 -6.0398 -1.4037 -1.4037 -1.2665 -1.2665 -1.0061 -1.0061 -0.8263 -0.8263 -0.7376 -0.7376 -0.7138 -0.7138 1.7840 1.7840 1.7956 1.7956 2.1443 2.1443 2.1545 2.1545 2.4684 2.4684 2.8318 2.8318 3.0062 3.0062 3.0251 3.0251 3.3501 3.3501 3.3655 3.3655 3.6946 3.6946 3.7745 3.7745 8.2524 8.2524 8.6093 8.6093 8.6986 8.6986 9.3546 9.3546 9.6901 9.6901 10.0795 10.0795 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 0.2115 ( 16184 PWs) bands (ev): -38.7269 -38.7269 -38.6970 -38.6970 -16.1664 -16.1664 -15.7498 -15.7497 -13.2628 -13.2065 -13.2002 -13.1926 -13.1423 -13.1341 -13.1306 -13.0704 -7.0126 -7.0125 -6.1468 -6.1466 -1.7352 -1.5827 -1.3753 -1.1588 -1.1586 -1.1331 -0.8841 -0.8567 -0.7249 -0.6430 -0.5693 -0.4311 1.7002 1.7071 1.9771 1.9915 2.0662 2.0707 2.3350 2.3456 2.5367 2.5383 2.9270 2.9298 2.9931 3.0144 3.1064 3.1214 3.3634 3.3777 3.3796 3.3904 3.6471 3.6476 3.7751 3.7796 7.7454 8.1775 8.5095 8.7169 8.7239 8.9580 9.0916 9.1913 9.5778 9.8122 9.8411 9.9161 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 0.4230 ( 16238 PWs) bands (ev): -38.7177 -38.7177 -38.7063 -38.7063 -16.0424 -16.0424 -15.8834 -15.8834 -13.2630 -13.2416 -13.1898 -13.1663 -13.1608 -13.1384 -13.0942 -13.0697 -6.7536 -6.7535 -6.4226 -6.4224 -1.9184 -1.8562 -1.5610 -1.4792 -1.1262 -1.1159 -0.9416 -0.9361 -0.5943 -0.5270 -0.4349 -0.3561 1.8149 1.8268 1.9062 1.9265 2.3199 2.3234 2.4091 2.4178 2.7336 2.7358 2.9480 2.9481 3.1094 3.1296 3.2651 3.2765 3.2993 3.3159 3.3820 3.3927 3.6487 3.6543 3.7431 3.7502 7.5634 7.9328 7.9983 8.3865 8.9328 8.9886 9.0864 9.4051 9.5099 9.5153 9.5414 9.8052 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 ( 16197 PWs) bands (ev): -38.7305 -38.7305 -38.6934 -38.6934 -16.1580 -16.1546 -15.7202 -15.7176 -13.3191 -13.3155 -13.2705 -13.2694 -13.1156 -13.1141 -13.0754 -13.0740 -6.9586 -6.9489 -6.0442 -6.0408 -1.5759 -1.4649 -1.3527 -1.2638 -1.1093 -0.9920 -0.8897 -0.8837 -0.6553 -0.6097 -0.4490 -0.4375 1.6756 1.6783 1.7114 1.7146 2.2296 2.2340 2.3510 2.3708 2.5735 2.5906 2.6403 2.6554 2.8222 2.8299 2.9673 2.9715 3.0647 3.0715 3.3432 3.3454 3.7499 3.7636 3.8221 3.8377 8.0760 8.1981 8.4591 8.5354 8.9522 9.0591 9.3479 9.4686 9.6080 9.6175 10.1804 10.3308 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 0.2115 ( 16199 PWs) bands (ev): -38.7269 -38.7269 -38.6970 -38.6970 -16.1171 -16.1141 -15.7625 -15.7607 -13.3187 -13.3041 -13.2513 -13.2376 -13.1496 -13.1362 -13.0854 -13.0724 -6.8775 -6.8694 -6.1392 -6.1354 -1.7584 -1.6318 -1.3564 -1.2374 -1.1412 -1.0481 -0.8560 -0.7929 -0.6615 -0.5787 -0.4641 -0.4034 1.6572 1.6674 1.8684 1.8784 2.1418 2.1515 2.3524 2.3613 2.6268 2.6425 2.7282 2.7322 2.8287 2.8379 3.0264 3.0282 3.1768 3.1806 3.3602 3.3624 3.7430 3.7546 3.7815 3.7920 7.7289 8.0405 8.6379 8.7615 8.9544 9.1039 9.1653 9.3169 9.5717 9.7652 10.0028 10.1048 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 0.4230 ( 16210 PWs) bands (ev): -38.7177 -38.7177 -38.7062 -38.7062 -16.0089 -16.0071 -15.8727 -15.8727 -13.2939 -13.2801 -13.2230 -13.2024 -13.1767 -13.1740 -13.1083 -13.0992 -6.6601 -6.6548 -6.3791 -6.3747 -1.8648 -1.7993 -1.4999 -1.4267 -1.0893 -1.0658 -0.8432 -0.8191 -0.5900 -0.5537 -0.4035 -0.3706 1.7882 1.7914 1.9564 1.9606 2.1081 2.1160 2.2743 2.2819 2.7330 2.7388 2.8183 2.8290 2.9727 2.9840 3.1896 3.1930 3.2464 3.2551 3.3266 3.3316 3.6805 3.6870 3.7277 3.7358 7.7049 7.9648 8.2454 8.5171 8.9966 9.1147 9.3931 9.5090 9.5733 9.6674 9.7526 9.7869 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 ( 16223 PWs) bands (ev): -38.7304 -38.7304 -38.6934 -38.6934 -16.0306 -16.0266 -15.7922 -15.7887 -13.4276 -13.4269 -13.3264 -13.3263 -13.1476 -13.1470 -13.0389 -13.0382 -6.6305 -6.6200 -6.1323 -6.1261 -1.6139 -1.5513 -1.4380 -1.4090 -1.1434 -1.0727 -0.9450 -0.9067 -0.4639 -0.3814 -0.1589 -0.0879 1.5830 1.5891 1.7192 1.7267 2.0424 2.0485 2.1406 2.1494 2.2712 2.2874 2.7752 2.7825 2.8534 2.8613 2.9180 2.9277 3.2466 3.2562 3.4154 3.4259 3.6036 3.6250 3.7525 3.7748 7.8866 7.9387 8.3015 8.3711 9.0678 9.1690 9.4010 9.4576 9.9606 10.1485 10.3134 10.5141 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 0.2115 ( 16211 PWs) bands (ev): -38.7269 -38.7269 -38.6970 -38.6970 -16.0052 -16.0018 -15.8116 -15.8089 -13.4123 -13.4054 -13.3076 -13.2989 -13.1787 -13.1718 -13.0654 -13.0610 -6.5920 -6.5835 -6.1887 -6.1831 -1.6963 -1.5364 -1.4197 -1.3437 -1.1777 -1.0215 -0.8770 -0.8284 -0.5369 -0.4329 -0.2738 -0.1851 1.6499 1.6548 1.7469 1.7568 2.0411 2.0482 2.2590 2.2679 2.2732 2.2822 2.6971 2.7051 2.8413 2.8471 2.9986 3.0069 3.2568 3.2663 3.3744 3.3871 3.5883 3.6084 3.7098 3.7311 7.8804 8.0733 8.4429 8.5768 8.9946 9.2031 9.3084 9.4124 9.9686 10.1342 10.2320 10.3977 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 0.4230 ( 16212 PWs) bands (ev): -38.7177 -38.7177 -38.7062 -38.7062 -15.9404 -15.9387 -15.8657 -15.8651 -13.3620 -13.3488 -13.2975 -13.2714 -13.2126 -13.1893 -13.1327 -13.1227 -6.4815 -6.4771 -6.3273 -6.3237 -1.6933 -1.6046 -1.4082 -1.3487 -1.0800 -0.9439 -0.7608 -0.6842 -0.6089 -0.5489 -0.4797 -0.3889 1.7191 1.7265 1.8156 1.8239 2.0405 2.0485 2.2482 2.2574 2.4787 2.4938 2.6110 2.6248 2.8834 2.8871 3.1003 3.1031 3.2162 3.2262 3.2852 3.2892 3.5835 3.5940 3.6302 3.6365 8.1068 8.2912 8.5523 8.7079 8.9705 9.1051 9.3499 9.4137 10.0039 10.0583 10.0952 10.1620 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 ( 16205 PWs) bands (ev): -38.7305 -38.7305 -38.6934 -38.6934 -16.0624 -16.0575 -15.7716 -15.7675 -13.4404 -13.4350 -13.2850 -13.2743 -13.1058 -13.1009 -13.0898 -13.0869 -6.7098 -6.6967 -6.0985 -6.0918 -1.6752 -1.6001 -1.4232 -1.2841 -1.0443 -1.0028 -0.9443 -0.8694 -0.6587 -0.4720 -0.2075 -0.1430 1.5960 1.6015 1.6682 1.6700 2.1131 2.1196 2.2517 2.2575 2.4547 2.4699 2.6229 2.6345 2.8471 2.8589 3.0508 3.0697 3.1224 3.1289 3.2896 3.2960 3.6503 3.6633 3.7992 3.8269 7.8368 7.9189 8.3583 8.5031 8.9877 9.1420 9.4720 9.5562 9.8173 9.9668 10.3330 10.5118 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 0.2115 ( 16215 PWs) bands (ev): -38.7269 -38.7269 -38.6970 -38.6970 -16.0327 -16.0285 -15.7967 -15.7936 -13.4140 -13.4085 -13.2742 -13.2658 -13.1384 -13.1370 -13.1010 -13.0972 -6.6595 -6.6487 -6.1658 -6.1596 -1.7452 -1.6309 -1.3491 -1.2932 -1.1136 -1.0168 -0.8587 -0.7672 -0.6686 -0.5096 -0.3098 -0.2235 1.6767 1.6816 1.7289 1.7334 2.0488 2.0546 2.3123 2.3222 2.5025 2.5128 2.6073 2.6149 2.8766 2.8887 2.9658 2.9733 3.2240 3.2279 3.3000 3.3055 3.6146 3.6233 3.7735 3.7901 7.7722 7.9625 8.5743 8.7794 8.9166 9.1052 9.3595 9.4800 9.8449 9.9468 10.2299 10.3559 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 0.4230 ( 16215 PWs) bands (ev): -38.7177 -38.7177 -38.7062 -38.7062 -15.9561 -15.9539 -15.8650 -15.8645 -13.3494 -13.3424 -13.2679 -13.2558 -13.1954 -13.1843 -13.1378 -13.1319 -6.5200 -6.5138 -6.3319 -6.3271 -1.7561 -1.6812 -1.3974 -1.3357 -1.0675 -1.0264 -0.7362 -0.6725 -0.6168 -0.5657 -0.4810 -0.3891 1.7884 1.7957 1.9074 1.9216 1.9525 1.9669 2.1947 2.2026 2.6119 2.6203 2.6811 2.6888 2.9506 2.9593 3.0601 3.0666 3.1885 3.1919 3.2520 3.2555 3.5777 3.5852 3.6812 3.6874 7.9934 8.1770 8.5808 8.7620 8.9482 9.0587 9.3649 9.4616 9.9045 9.9231 10.0421 10.0840 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 ( 16214 PWs) bands (ev): -38.7304 -38.7304 -38.6934 -38.6934 -15.9579 -15.9549 -15.8465 -15.8437 -13.5103 -13.5065 -13.2614 -13.2465 -13.1481 -13.1449 -13.0834 -13.0786 -6.4580 -6.4509 -6.2258 -6.2206 -1.7219 -1.6833 -1.4558 -1.1626 -1.1215 -0.9716 -0.9462 -0.9110 -0.5841 -0.2997 -0.1853 -0.0928 1.5239 1.5254 1.7146 1.7216 1.9427 1.9494 2.1713 2.1742 2.4073 2.4306 2.6964 2.7125 2.7819 2.7912 3.0785 3.0860 3.2657 3.2698 3.3201 3.3253 3.6236 3.6487 3.7017 3.7121 7.6705 7.7037 8.3641 8.5421 8.9267 8.9405 9.4961 9.5425 10.2207 10.3846 10.4577 10.5113 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 0.2115 ( 16207 PWs) bands (ev): -38.7269 -38.7269 -38.6970 -38.6970 -15.9433 -15.9408 -15.8527 -15.8505 -13.4772 -13.4734 -13.2574 -13.2448 -13.1754 -13.1697 -13.1097 -13.1011 -6.4485 -6.4427 -6.2533 -6.2489 -1.6928 -1.6309 -1.3976 -1.2095 -1.1444 -0.9461 -0.9135 -0.8896 -0.6240 -0.3714 -0.2501 -0.1701 1.5561 1.5581 1.8453 1.8544 2.0280 2.0328 2.0998 2.1135 2.4271 2.4416 2.6536 2.6664 2.8069 2.8164 3.0844 3.0922 3.2147 3.2173 3.3173 3.3223 3.4736 3.4803 3.7437 3.7544 7.8507 7.9393 8.4919 8.6541 8.9807 9.0424 9.3797 9.4502 10.1524 10.2695 10.4173 10.4402 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 0.4230 ( 16202 PWs) bands (ev): -38.7177 -38.7177 -38.7062 -38.7062 -15.9084 -15.9073 -15.8735 -15.8728 -13.3928 -13.3885 -13.2791 -13.2687 -13.2228 -13.2062 -13.1538 -13.1439 -6.4046 -6.4019 -6.3256 -6.3237 -1.6072 -1.5551 -1.3087 -1.2496 -1.1710 -0.9893 -0.8689 -0.8432 -0.5909 -0.4446 -0.4174 -0.3387 1.6522 1.6574 1.8168 1.8239 2.1338 2.1497 2.3207 2.3302 2.4330 2.4376 2.5669 2.5800 2.8637 2.8712 3.0089 3.0138 3.1128 3.1173 3.2071 3.2092 3.5009 3.5025 3.6576 3.6638 8.2871 8.3962 8.7408 8.8039 8.9869 9.1023 9.2436 9.2979 10.0937 10.1459 10.2270 10.2568 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 4.3790 ev ! total energy = -269.88919742 Ry Harris-Foulkes estimate = -269.88919743 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -101.79498406 Ry hartree contribution = 78.50329643 Ry xc contribution = -61.37588408 Ry ewald contribution = -185.22162571 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file LiIO3.save init_run : 9.51s CPU 31.45s WALL ( 1 calls) electrons : 208.08s CPU 213.67s WALL ( 1 calls) Called by init_run: wfcinit : 3.84s CPU 7.08s WALL ( 1 calls) potinit : 0.62s CPU 3.06s WALL ( 1 calls) Called by electrons: c_bands : 179.43s CPU 181.93s WALL ( 19 calls) sum_band : 25.33s CPU 26.37s WALL ( 19 calls) v_of_rho : 0.68s CPU 1.69s WALL ( 20 calls) v_h : 0.03s CPU 0.05s WALL ( 20 calls) v_xc : 0.64s CPU 1.18s WALL ( 20 calls) newd : 2.04s CPU 2.56s WALL ( 20 calls) mix_rho : 0.73s CPU 1.73s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.84s WALL ( 585 calls) cegterg : 174.13s CPU 176.52s WALL ( 285 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.59s WALL ( 285 calls) addusdens : 0.83s CPU 0.83s WALL ( 19 calls) Called by *egterg: h_psi : 112.77s CPU 114.66s WALL ( 928 calls) s_psi : 7.32s CPU 7.44s WALL ( 928 calls) g_psi : 0.36s CPU 0.45s WALL ( 628 calls) cdiaghg : 23.30s CPU 23.37s WALL ( 913 calls) cegterg:over : 14.14s CPU 13.99s WALL ( 628 calls) cegterg:upda : 5.69s CPU 5.89s WALL ( 628 calls) cegterg:last : 2.85s CPU 2.95s WALL ( 285 calls) Called by h_psi: h_psi:vloc : 93.87s CPU 94.35s WALL ( 928 calls) h_psi:vnl : 18.46s CPU 19.40s WALL ( 928 calls) add_vuspsi : 6.87s CPU 7.29s WALL ( 928 calls) General routines calbec : 15.73s CPU 16.04s WALL ( 1213 calls) fft : 1.02s CPU 2.80s WALL ( 376 calls) fftw : 103.68s CPU 103.94s WALL ( 248480 calls) Parallel routines fft_scatter : 47.49s CPU 47.46s WALL ( 248856 calls) PWSCF : 3m44.78s CPU 4m46.18s WALL This run was terminated on: 21:40:26 28Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=