Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:19: 9 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 4 671 671 94 Max 16 16 5 682 682 101 Sum 3067 3067 847 130317 130317 18639 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 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) = 10.4067 a.u. unit-cell volume = 925.0061 (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)= 10.406721 celldm(2)= 1.000000 celldm(3)= 0.947703 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 0.947703 ) 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 1.055183 ) 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 ) ( 0.4738515 ) 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 ) ( 0.4738515 ) 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 ) ( 0.4738515 ) 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 0.2110366), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4220732), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2110366), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4220732), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2110366), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4220732), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2110366), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4220732), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2110366), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4220732), 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: 130317 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 168, 68) NL pseudopotentials 0.18 Mb ( 84, 144) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 680) G-vector shells 0.00 Mb ( 320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 168, 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 43.4 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 58.9 secs total energy = -269.11784069 Ry Harris-Foulkes estimate = -270.96697860 Ry estimated scf accuracy < 4.22834916 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-03, avg # of iterations = 2.5 total cpu time spent up to now is 71.5 secs total energy = -269.57343855 Ry Harris-Foulkes estimate = -269.68268304 Ry estimated scf accuracy < 0.24917012 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 3.9 total cpu time spent up to now is 89.4 secs total energy = -269.84796006 Ry Harris-Foulkes estimate = -269.95004290 Ry estimated scf accuracy < 0.27581214 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 1.1 total cpu time spent up to now is 99.2 secs total energy = -269.85347658 Ry Harris-Foulkes estimate = -269.87232259 Ry estimated scf accuracy < 0.05614212 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 3.0 total cpu time spent up to now is 115.3 secs total energy = -269.88957617 Ry Harris-Foulkes estimate = -269.89454844 Ry estimated scf accuracy < 0.03171703 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.66E-05, avg # of iterations = 1.0 total cpu time spent up to now is 126.7 secs total energy = -269.87647736 Ry Harris-Foulkes estimate = -269.88975366 Ry estimated scf accuracy < 0.02197908 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.92E-05, avg # of iterations = 3.0 total cpu time spent up to now is 142.8 secs total energy = -269.88395929 Ry Harris-Foulkes estimate = -269.88709838 Ry estimated scf accuracy < 0.00794795 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 1.0 total cpu time spent up to now is 152.7 secs total energy = -269.88335671 Ry Harris-Foulkes estimate = -269.88439173 Ry estimated scf accuracy < 0.00183769 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 3.0 total cpu time spent up to now is 168.6 secs total energy = -269.88476346 Ry Harris-Foulkes estimate = -269.88499850 Ry estimated scf accuracy < 0.00109815 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 1.0 total cpu time spent up to now is 178.3 secs total energy = -269.88451554 Ry Harris-Foulkes estimate = -269.88478548 Ry estimated scf accuracy < 0.00054171 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.67E-07, avg # of iterations = 5.1 total cpu time spent up to now is 193.2 secs total energy = -269.88468773 Ry Harris-Foulkes estimate = -269.88470608 Ry estimated scf accuracy < 0.00004514 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.06E-08, avg # of iterations = 3.9 total cpu time spent up to now is 205.6 secs total energy = -269.88469829 Ry Harris-Foulkes estimate = -269.88470238 Ry estimated scf accuracy < 0.00001034 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 3.0 total cpu time spent up to now is 218.3 secs total energy = -269.88470344 Ry Harris-Foulkes estimate = -269.88470419 Ry estimated scf accuracy < 0.00000107 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 234.1 secs total energy = -269.88470419 Ry Harris-Foulkes estimate = -269.88470412 Ry estimated scf accuracy < 0.00000050 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 243.8 secs total energy = -269.88470376 Ry Harris-Foulkes estimate = -269.88470420 Ry estimated scf accuracy < 0.00000070 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 259.1 secs total energy = -269.88470398 Ry Harris-Foulkes estimate = -269.88470402 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 268.9 secs total energy = -269.88470396 Ry Harris-Foulkes estimate = -269.88470398 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 283.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16279 PWs) bands (ev): -38.8331 -38.8331 -38.7975 -38.7975 -16.3348 -16.3348 -15.8446 -15.8446 -13.3564 -13.3564 -13.2876 -13.2876 -13.2867 -13.2867 -13.2112 -13.2112 -7.1130 -7.1130 -6.0949 -6.0949 -1.4794 -1.4794 -1.3426 -1.3426 -1.0754 -1.0754 -0.9267 -0.9267 -0.8239 -0.8239 -0.7846 -0.7846 1.7043 1.7043 1.7160 1.7160 2.0695 2.0695 2.0789 2.0789 2.4263 2.4263 2.7645 2.7645 2.8970 2.8970 2.9158 2.9158 3.2394 3.2394 3.2545 3.2545 3.5961 3.5961 3.6924 3.6924 8.2385 8.2385 8.5608 8.5608 8.6807 8.6807 9.3283 9.3283 9.6616 9.6616 9.9789 9.9789 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 0.2110 ( 16304 PWs) bands (ev): -38.8297 -38.8297 -38.8010 -38.8010 -16.2906 -16.2906 -15.8942 -15.8942 -13.3781 -13.3232 -13.3193 -13.3060 -13.2629 -13.2509 -13.2456 -13.1890 -7.0206 -7.0205 -6.1963 -6.1961 -1.7920 -1.6468 -1.4289 -1.2541 -1.2240 -1.2104 -0.9835 -0.9226 -0.8192 -0.7297 -0.6601 -0.5335 1.6245 1.6312 1.9071 1.9207 1.9759 1.9807 2.2462 2.2560 2.4908 2.4926 2.8591 2.8616 2.8881 2.9088 2.9943 3.0093 3.2525 3.2659 3.2684 3.2784 3.5523 3.5529 3.6924 3.6969 7.7491 8.1764 8.4841 8.6690 8.6918 8.9175 9.0775 9.1638 9.5457 9.7177 9.7487 9.8813 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 0.4221 ( 16364 PWs) bands (ev): -38.8209 -38.8209 -38.8099 -38.8099 -16.1723 -16.1723 -16.0211 -16.0210 -13.3777 -13.3569 -13.3028 -13.2817 -13.2799 -13.2599 -13.2129 -13.1890 -6.7736 -6.7735 -6.4584 -6.4582 -1.9670 -1.9080 -1.6078 -1.5300 -1.2098 -1.2096 -1.0252 -1.0170 -0.6905 -0.6256 -0.5324 -0.4597 1.7345 1.7459 1.8286 1.8479 2.2215 2.2249 2.3107 2.3191 2.6775 2.6799 2.8816 2.8820 3.0057 3.0250 3.1513 3.1626 3.1903 3.2065 3.2683 3.2787 3.5612 3.5670 3.6589 3.6660 7.5793 7.9403 8.0086 8.3894 8.8715 8.9485 9.0172 9.3217 9.4454 9.4719 9.5100 9.7710 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 ( 16285 PWs) bands (ev): -38.8331 -38.8331 -38.7976 -38.7976 -16.2821 -16.2789 -15.8658 -15.8634 -13.4321 -13.4284 -13.3843 -13.3831 -13.2343 -13.2329 -13.1949 -13.1936 -6.9648 -6.9554 -6.0939 -6.0907 -1.6464 -1.5343 -1.4223 -1.3357 -1.1828 -1.0684 -0.9756 -0.9541 -0.7522 -0.7050 -0.5495 -0.5276 1.5985 1.6007 1.6354 1.6385 2.1490 2.1532 2.2612 2.2787 2.4882 2.4990 2.5763 2.5987 2.7374 2.7450 2.8657 2.8702 2.9745 2.9804 3.2343 3.2368 3.6629 3.6763 3.7218 3.7375 8.0631 8.1880 8.4427 8.5211 8.9140 9.0149 9.3209 9.4265 9.5805 9.5890 10.0936 10.2472 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 0.2110 ( 16322 PWs) bands (ev): -38.8297 -38.8297 -38.8010 -38.8010 -16.2432 -16.2403 -15.9060 -15.9043 -13.4314 -13.4166 -13.3671 -13.3530 -13.2664 -13.2528 -13.2055 -13.1922 -6.8875 -6.8795 -6.1840 -6.1804 -1.8171 -1.6945 -1.4209 -1.3121 -1.2251 -1.1258 -0.9441 -0.8654 -0.7555 -0.6682 -0.5598 -0.5064 1.5806 1.5910 1.7866 1.7968 2.0597 2.0686 2.2604 2.2687 2.5542 2.5654 2.6477 2.6554 2.7465 2.7553 2.9226 2.9244 3.0847 3.0876 3.2505 3.2529 3.6529 3.6630 3.6875 3.6963 7.7320 8.0402 8.6153 8.7405 8.9241 9.0671 9.1387 9.2695 9.5352 9.7266 9.9239 10.0238 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 0.4221 ( 16327 PWs) bands (ev): -38.8209 -38.8209 -38.8099 -38.8099 -16.1401 -16.1384 -16.0107 -16.0106 -13.4075 -13.3938 -13.3392 -13.3192 -13.2929 -13.2897 -13.2272 -13.2179 -6.6800 -6.6747 -6.4121 -6.4078 -1.9199 -1.8583 -1.5558 -1.4880 -1.1776 -1.1514 -0.9282 -0.8948 -0.6850 -0.6486 -0.5033 -0.4712 1.7080 1.7112 1.8746 1.8784 2.0180 2.0259 2.1800 2.1875 2.6571 2.6625 2.7354 2.7450 2.8892 2.8986 3.0896 3.0922 3.1489 3.1572 3.2160 3.2206 3.5892 3.5960 3.6368 3.6454 7.7136 7.9697 8.2425 8.5109 8.9660 9.0742 9.3417 9.4593 9.5271 9.6012 9.6851 9.7370 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 ( 16331 PWs) bands (ev): -38.8331 -38.8331 -38.7976 -38.7976 -16.1601 -16.1563 -15.9333 -15.9300 -13.5376 -13.5368 -13.4380 -13.4379 -13.2658 -13.2653 -13.1605 -13.1599 -6.6437 -6.6335 -6.1696 -6.1637 -1.6815 -1.6207 -1.5105 -1.4820 -1.2109 -1.1495 -1.0178 -0.9907 -0.5589 -0.4863 -0.2559 -0.1976 1.5070 1.5128 1.6407 1.6483 1.9533 1.9587 2.0452 2.0546 2.1740 2.1901 2.6837 2.6895 2.7633 2.7712 2.8250 2.8349 3.1642 3.1736 3.3152 3.3255 3.5252 3.5478 3.6617 3.6842 7.8831 7.9360 8.2942 8.3643 9.0458 9.1470 9.3730 9.4311 9.9038 10.0891 10.2495 10.4488 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 0.2110 ( 16326 PWs) bands (ev): -38.8297 -38.8297 -38.8010 -38.8010 -16.1360 -16.1327 -15.9519 -15.9494 -13.5225 -13.5157 -13.4206 -13.4118 -13.2953 -13.2882 -13.1861 -13.1817 -6.6070 -6.5986 -6.2231 -6.2179 -1.7606 -1.6095 -1.4896 -1.4267 -1.2528 -1.0973 -0.9555 -0.9071 -0.6292 -0.5334 -0.3660 -0.2885 1.5743 1.5793 1.6656 1.6756 1.9533 1.9597 2.1585 2.1612 2.1817 2.1875 2.6084 2.6156 2.7516 2.7571 2.9048 2.9129 3.1702 3.1796 3.2828 3.2948 3.5038 3.5261 3.6206 3.6423 7.8797 8.0691 8.4306 8.5632 8.9744 9.1806 9.2788 9.3816 9.9107 10.0762 10.1673 10.3319 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 0.4221 ( 16339 PWs) bands (ev): -38.8208 -38.8208 -38.8099 -38.8099 -16.0746 -16.0729 -16.0036 -16.0030 -13.4736 -13.4606 -13.4120 -13.3870 -13.3262 -13.3039 -13.2506 -13.2407 -6.5017 -6.4973 -6.3548 -6.3514 -1.7609 -1.6793 -1.4810 -1.4310 -1.1610 -1.0279 -0.8458 -0.7691 -0.6925 -0.6380 -0.5666 -0.4810 1.6427 1.6500 1.7360 1.7442 1.9491 1.9568 2.1509 2.1594 2.3791 2.3935 2.5139 2.5265 2.8032 2.8063 3.0006 3.0037 3.1362 3.1436 3.1991 3.2023 3.4939 3.5059 3.5420 3.5485 8.1016 8.2838 8.5349 8.6909 8.9506 9.0811 9.3203 9.3821 9.9415 9.9945 10.0339 10.0968 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 ( 16335 PWs) bands (ev): -38.8331 -38.8331 -38.7976 -38.7976 -16.1905 -16.1858 -15.9141 -15.9101 -13.5490 -13.5438 -13.3988 -13.3885 -13.2249 -13.2204 -13.2097 -13.2070 -6.7213 -6.7085 -6.1387 -6.1324 -1.7432 -1.6674 -1.4904 -1.3579 -1.1171 -1.0697 -1.0322 -0.9563 -0.7518 -0.5663 -0.3054 -0.2522 1.5198 1.5247 1.5914 1.5930 2.0274 2.0340 2.1479 2.1540 2.3659 2.3812 2.5274 2.5382 2.7657 2.7764 2.9577 2.9781 3.0441 3.0495 3.1838 3.1909 3.5680 3.5825 3.7054 3.7336 7.8327 7.9158 8.3492 8.4932 8.9687 9.1223 9.4373 9.5277 9.7647 9.9147 10.2615 10.4417 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 0.2110 ( 16330 PWs) bands (ev): -38.8297 -38.8297 -38.8010 -38.8010 -16.1623 -16.1583 -15.9380 -15.9351 -13.5236 -13.5182 -13.3885 -13.3803 -13.2559 -13.2546 -13.2204 -13.2169 -6.6733 -6.6627 -6.2025 -6.1967 -1.8089 -1.6987 -1.4202 -1.3689 -1.1931 -1.0961 -0.9385 -0.8520 -0.7599 -0.6013 -0.4039 -0.3265 1.5967 1.6022 1.6506 1.6548 1.9639 1.9703 2.2089 2.2188 2.4104 2.4202 2.5177 2.5250 2.7876 2.7972 2.8867 2.8972 3.1314 3.1357 3.1967 3.2030 3.5308 3.5398 3.6827 3.6995 7.7742 7.9619 8.5592 8.7603 8.8962 9.0874 9.3269 9.4474 9.7903 9.8903 10.1617 10.2861 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 0.4221 ( 16324 PWs) bands (ev): -38.8208 -38.8208 -38.8099 -38.8099 -16.0896 -16.0874 -16.0030 -16.0025 -13.4616 -13.4547 -13.3824 -13.3707 -13.3109 -13.3006 -13.2546 -13.2492 -6.5401 -6.5340 -6.3607 -6.3561 -1.8212 -1.7515 -1.4651 -1.4088 -1.1565 -1.1119 -0.8183 -0.7581 -0.7053 -0.6538 -0.5716 -0.4820 1.7087 1.7160 1.8262 1.8399 1.8640 1.8779 2.1010 2.1084 2.5177 2.5255 2.5862 2.5933 2.8586 2.8654 2.9874 2.9917 3.0786 3.0818 3.1677 3.1710 3.4903 3.4981 3.5923 3.5991 7.9920 8.1735 8.5672 8.7471 8.9257 9.0316 9.3338 9.4276 9.8414 9.8597 9.9785 10.0176 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 ( 16333 PWs) bands (ev): -38.8331 -38.8331 -38.7976 -38.7976 -16.0907 -16.0878 -15.9847 -15.9821 -13.6167 -13.6131 -13.3767 -13.3623 -13.2660 -13.2628 -13.2038 -13.1991 -6.4764 -6.4696 -6.2559 -6.2509 -1.7877 -1.7531 -1.5244 -1.2407 -1.2011 -1.0518 -1.0182 -0.9964 -0.6806 -0.3933 -0.2833 -0.1910 1.4467 1.4482 1.6308 1.6378 1.8470 1.8531 2.0798 2.0826 2.3127 2.3356 2.6057 2.6220 2.6803 2.6901 2.9863 2.9939 3.1714 3.1743 3.2200 3.2245 3.5484 3.5727 3.6235 3.6335 7.6740 7.7072 8.3593 8.5359 8.9114 8.9265 9.4642 9.5114 10.1624 10.3254 10.3988 10.4493 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 0.2110 ( 16341 PWs) bands (ev): -38.8297 -38.8297 -38.8010 -38.8010 -16.0769 -16.0746 -15.9908 -15.9887 -13.5848 -13.5812 -13.3729 -13.3607 -13.2922 -13.2863 -13.2286 -13.2203 -6.4673 -6.4617 -6.2821 -6.2780 -1.7614 -1.7039 -1.4687 -1.2863 -1.2298 -1.0230 -0.9926 -0.9741 -0.7164 -0.4668 -0.3418 -0.2631 1.4800 1.4819 1.7584 1.7672 1.9386 1.9437 2.0048 2.0191 2.3308 2.3451 2.5582 2.5708 2.7075 2.7167 2.9920 2.9996 3.1237 3.1261 3.2243 3.2289 3.3988 3.4043 3.6627 3.6734 7.8502 7.9365 8.4832 8.6436 8.9603 9.0274 9.3490 9.4196 10.0906 10.2074 10.3567 10.3798 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 0.4221 ( 16332 PWs) bands (ev): -38.8208 -38.8208 -38.8099 -38.8099 -16.0441 -16.0430 -16.0108 -16.0102 -13.5039 -13.4998 -13.3933 -13.3834 -13.3377 -13.3223 -13.2691 -13.2600 -6.4256 -6.4230 -6.3509 -6.3491 -1.6826 -1.6356 -1.3877 -1.3336 -1.2475 -1.0742 -0.9493 -0.9277 -0.6767 -0.5335 -0.5046 -0.4246 1.5773 1.5822 1.7390 1.7458 2.0410 2.0565 2.2140 2.2230 2.3385 2.3433 2.4661 2.4786 2.7677 2.7748 2.9127 2.9169 3.0402 3.0443 3.1271 3.1287 3.4158 3.4173 3.5731 3.5794 8.2767 8.3837 8.7230 8.7861 8.9674 9.0794 9.2154 9.2721 10.0287 10.0813 10.1639 10.1961 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 4.3094 ev ! total energy = -269.88470397 Ry Harris-Foulkes estimate = -269.88470397 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.41485896 Ry hartree contribution = 79.13736965 Ry xc contribution = -61.39405073 Ry ewald contribution = -184.21316394 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file LiIO3.save init_run : 16.67s CPU 27.50s WALL ( 1 calls) electrons : 232.12s CPU 255.91s WALL ( 1 calls) Called by init_run: wfcinit : 8.87s CPU 8.98s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 193.55s CPU 198.77s WALL ( 18 calls) sum_band : 33.79s CPU 34.10s WALL ( 18 calls) v_of_rho : 0.24s CPU 0.26s WALL ( 19 calls) v_h : 0.01s CPU 0.03s WALL ( 19 calls) v_xc : 0.23s CPU 0.23s WALL ( 19 calls) newd : 0.28s CPU 0.30s WALL ( 19 calls) mix_rho : 0.14s CPU 0.14s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.18s WALL ( 555 calls) cegterg : 192.56s CPU 194.28s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.72s WALL ( 270 calls) addusdens : 0.16s CPU 0.17s WALL ( 18 calls) Called by *egterg: h_psi : 161.92s CPU 163.53s WALL ( 965 calls) s_psi : 2.23s CPU 2.23s WALL ( 965 calls) g_psi : 0.07s CPU 0.06s WALL ( 680 calls) cdiaghg : 25.55s CPU 25.61s WALL ( 950 calls) cegterg:over : 4.55s CPU 4.58s WALL ( 680 calls) cegterg:upda : 3.02s CPU 3.10s WALL ( 680 calls) cegterg:last : 1.28s CPU 1.29s WALL ( 270 calls) cdiaghg:chol : 0.90s CPU 0.89s WALL ( 950 calls) cdiaghg:inve : 0.24s CPU 0.24s WALL ( 950 calls) cdiaghg:para : 1.42s CPU 1.33s WALL ( 1900 calls) Called by h_psi: h_psi:vloc : 156.29s CPU 157.83s WALL ( 965 calls) h_psi:vnl : 5.54s CPU 5.59s WALL ( 965 calls) add_vuspsi : 2.10s CPU 2.13s WALL ( 965 calls) General routines calbec : 4.68s CPU 4.69s WALL ( 1235 calls) fft : 0.50s CPU 0.55s WALL ( 357 calls) fftw : 183.55s CPU 185.28s WALL ( 234948 calls) Parallel routines fft_scatter : 158.88s CPU 160.16s WALL ( 235305 calls) PWSCF : 4m23.87s CPU 7m49.47s WALL This run was terminated on: 17:26:59 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=