Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:18:50 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 16 16 4 673 673 94 Max 18 18 5 686 686 103 Sum 3079 3079 847 130761 130761 18735 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) = 10.4196 a.u. unit-cell volume = 928.6955 (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)= 10.419571 celldm(2)= 1.000000 celldm(3)= 0.947967 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 0.947967 ) 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 1.054889 ) 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 ) ( -0.4739835 ) 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 ) ( -0.4739835 ) 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 ) ( -0.4739835 ) 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 0.2109778), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4219557), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2109778), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4219557), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2109778), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4219557), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2109778), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4219557), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2109778), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4219557), 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: 130761 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 ( 682) G-vector shells 0.00 Mb ( 349) 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 37.6 secs per-process dynamical memory: 24.0 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 55.5 secs total energy = -269.11325991 Ry Harris-Foulkes estimate = -270.97227806 Ry estimated scf accuracy < 4.24900840 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.59E-03, avg # of iterations = 2.6 total cpu time spent up to now is 65.4 secs total energy = -269.57849300 Ry Harris-Foulkes estimate = -269.68501160 Ry estimated scf accuracy < 0.24465546 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 4.0 total cpu time spent up to now is 83.3 secs total energy = -269.85133612 Ry Harris-Foulkes estimate = -269.95293972 Ry estimated scf accuracy < 0.27591382 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 1.1 total cpu time spent up to now is 93.4 secs total energy = -269.85717424 Ry Harris-Foulkes estimate = -269.87559148 Ry estimated scf accuracy < 0.05646419 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 108.8 secs total energy = -269.89256563 Ry Harris-Foulkes estimate = -269.89679572 Ry estimated scf accuracy < 0.02869399 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 118.8 secs total energy = -269.88006252 Ry Harris-Foulkes estimate = -269.89271560 Ry estimated scf accuracy < 0.02084333 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 134.2 secs total energy = -269.88706130 Ry Harris-Foulkes estimate = -269.89004561 Ry estimated scf accuracy < 0.00756749 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 1.0 total cpu time spent up to now is 147.1 secs total energy = -269.88657439 Ry Harris-Foulkes estimate = -269.88745857 Ry estimated scf accuracy < 0.00182021 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 3.0 total cpu time spent up to now is 161.7 secs total energy = -269.88781923 Ry Harris-Foulkes estimate = -269.88786324 Ry estimated scf accuracy < 0.00056200 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 total cpu time spent up to now is 171.3 secs total energy = -269.88769433 Ry Harris-Foulkes estimate = -269.88783187 Ry estimated scf accuracy < 0.00040913 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.31E-07, avg # of iterations = 1.1 total cpu time spent up to now is 181.0 secs total energy = -269.88769570 Ry Harris-Foulkes estimate = -269.88771549 Ry estimated scf accuracy < 0.00009263 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 194.6 secs total energy = -269.88772287 Ry Harris-Foulkes estimate = -269.88772445 Ry estimated scf accuracy < 0.00000531 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 1.2 total cpu time spent up to now is 204.5 secs total energy = -269.88772174 Ry Harris-Foulkes estimate = -269.88772302 Ry estimated scf accuracy < 0.00000255 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 218.5 secs total energy = -269.88772273 Ry Harris-Foulkes estimate = -269.88772287 Ry estimated scf accuracy < 0.00000047 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-10, avg # of iterations = 3.0 total cpu time spent up to now is 233.4 secs total energy = -269.88772256 Ry Harris-Foulkes estimate = -269.88772304 Ry estimated scf accuracy < 0.00000121 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-10, avg # of iterations = 3.3 total cpu time spent up to now is 244.8 secs total energy = -269.88772261 Ry Harris-Foulkes estimate = -269.88772266 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 258.5 secs total energy = -269.88772271 Ry Harris-Foulkes estimate = -269.88772272 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-11, avg # of iterations = 2.3 total cpu time spent up to now is 268.9 secs total energy = -269.88772271 Ry Harris-Foulkes estimate = -269.88772272 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 1.0 total cpu time spent up to now is 279.3 secs total energy = -269.88772271 Ry Harris-Foulkes estimate = -269.88772271 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 2.2 total cpu time spent up to now is 290.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16351 PWs) bands (ev): -38.8574 -38.8574 -38.8223 -38.8223 -16.3363 -16.3363 -15.8501 -15.8501 -13.3789 -13.3789 -13.3100 -13.3100 -13.3084 -13.3084 -13.2329 -13.2329 -7.1632 -7.1632 -6.1630 -6.1630 -1.5085 -1.5085 -1.3688 -1.3688 -1.1032 -1.1032 -0.9514 -0.9514 -0.8470 -0.8470 -0.8120 -0.8120 1.6760 1.6760 1.6874 1.6874 2.0401 2.0401 2.0498 2.0498 2.3855 2.3855 2.7386 2.7386 2.8555 2.8555 2.8742 2.8742 3.2002 3.2002 3.2153 3.2153 3.5592 3.5592 3.6433 3.6433 8.1650 8.1650 8.4746 8.4746 8.6079 8.6079 9.2486 9.2486 9.5818 9.5818 9.8839 9.8839 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 ( 16400 PWs) bands (ev): -38.8541 -38.8541 -38.8257 -38.8257 -16.2924 -16.2924 -15.8993 -15.8992 -13.3999 -13.3437 -13.3422 -13.3287 -13.2844 -13.2746 -13.2670 -13.2114 -7.0722 -7.0721 -6.2624 -6.2622 -1.8160 -1.6680 -1.4512 -1.2849 -1.2427 -1.2401 -1.0085 -0.9501 -0.8479 -0.7620 -0.6889 -0.5618 1.5985 1.6049 1.8806 1.8944 1.9441 1.9485 2.2122 2.2223 2.4519 2.4537 2.8314 2.8339 2.8471 2.8677 2.9525 2.9675 3.2123 3.2277 3.2283 3.2402 3.5138 3.5144 3.6436 3.6481 7.6843 8.1122 8.4062 8.5826 8.6104 8.8403 9.0080 9.0835 9.4602 9.6260 9.6574 9.7955 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 0.4220 ( 16418 PWs) bands (ev): -38.8453 -38.8453 -38.8345 -38.8345 -16.1751 -16.1751 -16.0251 -16.0250 -13.3988 -13.3775 -13.3248 -13.3045 -13.3014 -13.2823 -13.2366 -13.2122 -6.8291 -6.8290 -6.5194 -6.5192 -1.9871 -1.9269 -1.6261 -1.5470 -1.2401 -1.2399 -1.0519 -1.0445 -0.7225 -0.6570 -0.5655 -0.4913 1.7081 1.7196 1.8022 1.8216 2.1863 2.1900 2.2744 2.2831 2.6427 2.6451 2.8509 2.8513 2.9650 2.9842 3.1104 3.1217 3.1496 3.1658 3.2293 3.2397 3.5183 3.5241 3.6120 3.6191 7.5198 7.8782 7.9496 8.3285 8.7844 8.8618 8.9326 9.2340 9.3589 9.3859 9.4255 9.6846 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 ( 16337 PWs) bands (ev): -38.8574 -38.8574 -38.8223 -38.8223 -16.2839 -16.2807 -15.8709 -15.8686 -13.4538 -13.4501 -13.4055 -13.4043 -13.2570 -13.2556 -13.2175 -13.2162 -7.0157 -7.0064 -6.1606 -6.1575 -1.6744 -1.5588 -1.4518 -1.3615 -1.2093 -1.0963 -1.0024 -0.9767 -0.7818 -0.7347 -0.5802 -0.5571 1.5698 1.5719 1.6086 1.6115 2.1219 2.1259 2.2311 2.2487 2.4524 2.4638 2.5386 2.5606 2.7001 2.7074 2.8269 2.8315 2.9437 2.9497 3.1952 3.1978 3.6105 3.6233 3.6830 3.6986 7.9884 8.1157 8.3694 8.4495 8.8291 8.9291 9.2423 9.3389 9.5003 9.5084 9.9971 10.1511 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 ( 16380 PWs) bands (ev): -38.8541 -38.8541 -38.8257 -38.8257 -16.2453 -16.2424 -15.9108 -15.9092 -13.4528 -13.4378 -13.3888 -13.3746 -13.2888 -13.2750 -13.2286 -13.2151 -6.9396 -6.9317 -6.2488 -6.2452 -1.8415 -1.7170 -1.4469 -1.3373 -1.2547 -1.1527 -0.9713 -0.8930 -0.7862 -0.6973 -0.5903 -0.5389 1.5540 1.5643 1.7570 1.7670 2.0324 2.0412 2.2285 2.2367 2.5180 2.5299 2.6108 2.6183 2.7127 2.7215 2.8827 2.8846 3.0500 3.0529 3.2116 3.2141 3.6039 3.6158 3.6437 3.6548 7.6650 7.9743 8.5347 8.6621 8.8429 8.9857 9.0618 9.1878 9.4501 9.6412 9.8310 9.9320 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 0.4220 ( 16395 PWs) bands (ev): -38.8453 -38.8453 -38.8345 -38.8345 -16.1431 -16.1413 -16.0147 -16.0146 -13.4286 -13.4146 -13.3613 -13.3411 -13.3152 -13.3116 -13.2504 -13.2409 -6.7355 -6.7302 -6.4723 -6.4682 -1.9421 -1.8801 -1.5772 -1.5091 -1.2081 -1.1814 -0.9558 -0.9230 -0.7173 -0.6798 -0.5363 -0.5048 1.6816 1.6848 1.8479 1.8518 1.9859 1.9936 2.1467 2.1539 2.6226 2.6280 2.7019 2.7114 2.8520 2.8616 3.0501 3.0528 3.1101 3.1184 3.1763 3.1809 3.5470 3.5540 3.5906 3.5984 7.6491 7.9050 8.1749 8.4433 8.8809 8.9890 9.2569 9.3762 9.4418 9.5128 9.5968 9.6490 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 ( 16391 PWs) bands (ev): -38.8574 -38.8574 -38.8223 -38.8223 -16.1626 -16.1589 -15.9378 -15.9345 -13.5590 -13.5582 -13.4584 -13.4583 -13.2886 -13.2881 -13.1839 -13.1832 -6.6969 -6.6869 -6.2324 -6.2267 -1.7120 -1.6464 -1.5444 -1.5091 -1.2358 -1.1746 -1.0426 -1.0173 -0.5928 -0.5229 -0.2896 -0.2339 1.4795 1.4852 1.6168 1.6243 1.9250 1.9301 2.0183 2.0280 2.1446 2.1607 2.6426 2.6478 2.7269 2.7357 2.7892 2.7988 3.1292 3.1386 3.2775 3.2881 3.4754 3.4978 3.6220 3.6442 7.8092 7.8637 8.2229 8.2941 8.9624 9.0636 9.2887 9.3487 9.8135 9.9978 10.1546 10.3533 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 ( 16401 PWs) bands (ev): -38.8540 -38.8540 -38.8257 -38.8257 -16.1387 -16.1355 -15.9562 -15.9537 -13.5438 -13.5371 -13.4413 -13.4325 -13.3179 -13.3109 -13.2091 -13.2049 -6.6608 -6.6526 -6.2847 -6.2796 -1.7880 -1.6373 -1.5210 -1.4569 -1.2782 -1.1237 -0.9814 -0.9341 -0.6619 -0.5692 -0.3982 -0.3238 1.5486 1.5536 1.6378 1.6478 1.9262 1.9324 2.1270 2.1293 2.1534 2.1581 2.5740 2.5808 2.7135 2.7191 2.8671 2.8756 3.1336 3.1431 3.2444 3.2565 3.4571 3.4787 3.5812 3.6022 7.8079 7.9973 8.3537 8.4878 8.8920 9.0982 9.1967 9.3013 9.8204 9.9856 10.0737 10.2386 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 0.4220 ( 16407 PWs) bands (ev): -38.8453 -38.8453 -38.8345 -38.8345 -16.0779 -16.0762 -16.0074 -16.0069 -13.4949 -13.4821 -13.4334 -13.4088 -13.3479 -13.3262 -13.2730 -13.2634 -6.5575 -6.5531 -6.4135 -6.4102 -1.7879 -1.7072 -1.5104 -1.4606 -1.1896 -1.0570 -0.8754 -0.7981 -0.7234 -0.6703 -0.5968 -0.5139 1.6171 1.6245 1.7087 1.7171 1.9186 1.9263 2.1189 2.1274 2.3455 2.3597 2.4798 2.4921 2.7683 2.7714 2.9644 2.9674 3.0966 3.1040 3.1592 3.1625 3.4523 3.4640 3.5026 3.5087 8.0277 8.2088 8.4559 8.6100 8.8705 9.0031 9.2383 9.3016 9.8524 9.9054 9.9422 10.0070 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 ( 16393 PWs) bands (ev): -38.8574 -38.8574 -38.8223 -38.8223 -16.1928 -16.1882 -15.9186 -15.9148 -13.5699 -13.5647 -13.4198 -13.4097 -13.2477 -13.2434 -13.2327 -13.2302 -6.7739 -6.7614 -6.2023 -6.1963 -1.7732 -1.6950 -1.5162 -1.3848 -1.1431 -1.0937 -1.0633 -0.9852 -0.7835 -0.5979 -0.3393 -0.2875 1.4923 1.4971 1.5679 1.5695 2.0007 2.0074 2.1162 2.1224 2.3339 2.3490 2.4910 2.5018 2.7309 2.7420 2.9205 2.9415 3.0100 3.0153 3.1448 3.1520 3.5157 3.5297 3.6658 3.6936 7.7587 7.8439 8.2782 8.4229 8.8901 9.0440 9.3473 9.4425 9.6744 9.8278 10.1640 10.3446 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 ( 16401 PWs) bands (ev): -38.8540 -38.8540 -38.8257 -38.8257 -16.1649 -16.1609 -15.9424 -15.9395 -13.5446 -13.5392 -13.4097 -13.4016 -13.2785 -13.2773 -13.2433 -13.2399 -6.7267 -6.7163 -6.2648 -6.2592 -1.8362 -1.7254 -1.4493 -1.3950 -1.2209 -1.1234 -0.9675 -0.8808 -0.7912 -0.6331 -0.4364 -0.3613 1.5701 1.5757 1.6243 1.6285 1.9375 1.9440 2.1768 2.1868 2.3760 2.3858 2.4835 2.4908 2.7507 2.7605 2.8516 2.8622 3.0950 3.0993 3.1588 3.1652 3.4822 3.4915 3.6408 3.6579 7.7038 7.8919 8.4824 8.6846 8.8160 9.0103 9.2401 9.3653 9.7005 9.8023 10.0667 10.1923 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 0.4220 ( 16384 PWs) bands (ev): -38.8453 -38.8453 -38.8345 -38.8345 -16.0928 -16.0906 -16.0069 -16.0064 -13.4829 -13.4760 -13.4041 -13.3925 -13.3328 -13.3228 -13.2770 -13.2719 -6.5958 -6.5898 -6.4197 -6.4153 -1.8472 -1.7779 -1.4911 -1.4345 -1.1879 -1.1426 -0.8467 -0.7887 -0.7368 -0.6844 -0.6028 -0.5156 1.6836 1.6909 1.8004 1.8147 1.8326 1.8471 2.0690 2.0762 2.4832 2.4909 2.5500 2.5569 2.8222 2.8291 2.9502 2.9543 3.0415 3.0447 3.1290 3.1323 3.4482 3.4561 3.5502 3.5568 7.9206 8.1019 8.4921 8.6708 8.8430 8.9504 9.2505 9.3462 9.7531 9.7710 9.8872 9.9278 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 ( 16393 PWs) bands (ev): -38.8574 -38.8574 -38.8223 -38.8223 -16.0937 -16.0909 -15.9886 -15.9860 -13.6373 -13.6337 -13.3978 -13.3837 -13.2888 -13.2856 -13.2270 -13.2223 -6.5317 -6.5251 -6.3159 -6.3112 -1.8180 -1.7848 -1.5494 -1.2717 -1.2296 -1.0798 -1.0423 -1.0247 -0.7161 -0.4275 -0.3182 -0.2260 1.4271 1.4284 1.6023 1.6095 1.8173 1.8232 2.0531 2.0560 2.2823 2.3050 2.5701 2.5863 2.6415 2.6515 2.9510 2.9587 3.1333 3.1368 3.1819 3.1867 3.5031 3.5272 3.5800 3.5897 7.6011 7.6347 8.2892 8.4661 8.8378 8.8523 9.3710 9.4196 10.0682 10.2309 10.3043 10.3543 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 ( 16402 PWs) bands (ev): -38.8540 -38.8540 -38.8257 -38.8257 -16.0801 -16.0777 -15.9947 -15.9927 -13.6056 -13.6020 -13.3940 -13.3820 -13.3149 -13.3090 -13.2514 -13.2432 -6.5227 -6.5172 -6.3417 -6.3377 -1.7919 -1.7352 -1.4949 -1.3161 -1.2596 -1.0497 -1.0190 -1.0030 -0.7505 -0.5001 -0.3757 -0.2972 1.4594 1.4613 1.7278 1.7368 1.9104 1.9154 1.9776 1.9920 2.2970 2.3108 2.5227 2.5354 2.6697 2.6789 2.9564 2.9641 3.0866 3.0891 3.1860 3.1908 3.3577 3.3636 3.6180 3.6285 7.7761 7.8624 8.4102 8.5710 8.8850 8.9515 9.2596 9.3303 9.9985 10.1157 10.2619 10.2854 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 0.4220 ( 16384 PWs) bands (ev): -38.8453 -38.8453 -38.8345 -38.8345 -16.0475 -16.0465 -16.0146 -16.0139 -13.5252 -13.5212 -13.4152 -13.4055 -13.3593 -13.3442 -13.2912 -13.2823 -6.4818 -6.4794 -6.4089 -6.4071 -1.7133 -1.6670 -1.4175 -1.3644 -1.2751 -1.1040 -0.9764 -0.9564 -0.7082 -0.5656 -0.5365 -0.4567 1.5550 1.5600 1.7147 1.7218 2.0073 2.0229 2.1816 2.1911 2.3016 2.3059 2.4298 2.4424 2.7333 2.7405 2.8773 2.8816 3.0027 3.0069 3.0878 3.0893 3.3780 3.3794 3.5319 3.5381 8.1984 8.3048 8.6434 8.7074 8.8868 8.9998 9.1367 9.1915 9.9391 9.9915 10.0724 10.1038 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 4.2233 ev ! total energy = -269.88772271 Ry Harris-Foulkes estimate = -269.88772271 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.90467418 Ry hartree contribution = 79.30503988 Ry xc contribution = -61.37206814 Ry ewald contribution = -183.91602026 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file LiIO3.save init_run : 23.33s CPU 25.34s WALL ( 1 calls) electrons : 240.08s CPU 256.27s WALL ( 1 calls) Called by init_run: wfcinit : 7.88s CPU 9.27s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 191.76s CPU 197.29s WALL ( 20 calls) sum_band : 45.62s CPU 47.60s WALL ( 20 calls) v_of_rho : 0.36s CPU 0.35s WALL ( 21 calls) v_h : 0.04s CPU 0.04s WALL ( 21 calls) v_xc : 0.32s CPU 0.31s WALL ( 21 calls) newd : 0.35s CPU 0.36s WALL ( 21 calls) mix_rho : 0.18s CPU 0.19s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 615 calls) cegterg : 190.68s CPU 192.57s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.79s WALL ( 300 calls) addusdens : 0.19s CPU 0.19s WALL ( 20 calls) Called by *egterg: h_psi : 162.57s CPU 164.45s WALL ( 1000 calls) s_psi : 2.49s CPU 2.40s WALL ( 1000 calls) g_psi : 0.10s CPU 0.07s WALL ( 685 calls) cdiaghg : 22.13s CPU 22.27s WALL ( 985 calls) cegterg:over : 4.26s CPU 4.25s WALL ( 685 calls) cegterg:upda : 2.96s CPU 2.91s WALL ( 685 calls) cegterg:last : 1.28s CPU 1.29s WALL ( 300 calls) cdiaghg:chol : 0.73s CPU 0.84s WALL ( 985 calls) cdiaghg:inve : 0.18s CPU 0.23s WALL ( 985 calls) cdiaghg:para : 1.17s CPU 1.08s WALL ( 1970 calls) Called by h_psi: h_psi:vloc : 156.47s CPU 158.30s WALL ( 1000 calls) h_psi:vnl : 5.99s CPU 6.03s WALL ( 1000 calls) add_vuspsi : 2.38s CPU 2.34s WALL ( 1000 calls) General routines calbec : 4.96s CPU 5.05s WALL ( 1300 calls) fft : 0.72s CPU 0.78s WALL ( 395 calls) fftw : 195.06s CPU 198.67s WALL ( 252892 calls) Parallel routines fft_scatter : 168.17s CPU 171.76s WALL ( 253287 calls) PWSCF : 4m37.97s CPU 7m21.07s WALL This run was terminated on: 17:26:10 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=