Program PWSCF v.5.1.1 starts on 28Nov2015 at 21:31:11 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 2661 2661 379 Max 64 64 18 2664 2664 384 Sum 3049 3049 847 127791 127791 18303 bravais-lattice index = 14 lattice parameter (alat) = 10.3592 a.u. unit-cell volume = 908.4227 (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)= 10.359157 celldm(2)= 1.000000 celldm(3)= 0.943592 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 0.943592 ) 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 1.059780 ) 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 ) ( 0.4717959 ) 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 ) ( 0.4717959 ) 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 ) ( 0.4717959 ) 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 0.2119561), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4239121), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2119561), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4239121), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2119561), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4239121), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2119561), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4239121), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2119561), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4239121), 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: 127791 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 684, 68) NL pseudopotentials 0.75 Mb ( 342, 144) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2664) G-vector shells 0.01 Mb ( 1297) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.84 Mb ( 684, 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 55.6 secs per-process dynamical memory: 42.2 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 70.1 secs total energy = -269.12136689 Ry Harris-Foulkes estimate = -270.96904582 Ry estimated scf accuracy < 4.22633942 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 79.7 secs total energy = -269.58544359 Ry Harris-Foulkes estimate = -269.69166708 Ry estimated scf accuracy < 0.24419497 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 3.9 total cpu time spent up to now is 96.5 secs total energy = -269.84620793 Ry Harris-Foulkes estimate = -269.94706108 Ry estimated scf accuracy < 0.25867292 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 1.1 total cpu time spent up to now is 104.5 secs total energy = -269.85685006 Ry Harris-Foulkes estimate = -269.87224761 Ry estimated scf accuracy < 0.04730919 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-05, avg # of iterations = 3.0 total cpu time spent up to now is 118.6 secs total energy = -269.89011974 Ry Harris-Foulkes estimate = -269.89603047 Ry estimated scf accuracy < 0.03313438 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 126.5 secs total energy = -269.87796826 Ry Harris-Foulkes estimate = -269.89036647 Ry estimated scf accuracy < 0.02089297 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-05, avg # of iterations = 3.0 total cpu time spent up to now is 139.8 secs total energy = -269.88520349 Ry Harris-Foulkes estimate = -269.88792303 Ry estimated scf accuracy < 0.00682405 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 147.8 secs total energy = -269.88458610 Ry Harris-Foulkes estimate = -269.88559419 Ry estimated scf accuracy < 0.00150509 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 3.0 total cpu time spent up to now is 162.5 secs total energy = -269.88581797 Ry Harris-Foulkes estimate = -269.88651512 Ry estimated scf accuracy < 0.00217095 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 170.5 secs total energy = -269.88553603 Ry Harris-Foulkes estimate = -269.88588938 Ry estimated scf accuracy < 0.00071358 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 3.0 total cpu time spent up to now is 183.4 secs total energy = -269.88588713 Ry Harris-Foulkes estimate = -269.88594444 Ry estimated scf accuracy < 0.00016829 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 191.3 secs total energy = -269.88588534 Ry Harris-Foulkes estimate = -269.88589261 Ry estimated scf accuracy < 0.00005612 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.2 total cpu time spent up to now is 203.6 secs total energy = -269.88589361 Ry Harris-Foulkes estimate = -269.88589702 Ry estimated scf accuracy < 0.00000834 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 211.5 secs total energy = -269.88589343 Ry Harris-Foulkes estimate = -269.88589420 Ry estimated scf accuracy < 0.00000143 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.2 total cpu time spent up to now is 224.7 secs total energy = -269.88589460 Ry Harris-Foulkes estimate = -269.88589526 Ry estimated scf accuracy < 0.00000146 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 1.0 total cpu time spent up to now is 232.7 secs total energy = -269.88589461 Ry Harris-Foulkes estimate = -269.88589472 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 4.0 total cpu time spent up to now is 247.6 secs total energy = -269.88589478 Ry Harris-Foulkes estimate = -269.88589503 Ry estimated scf accuracy < 0.00000062 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 261.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15967 PWs) bands (ev): -38.6053 -38.6053 -38.5664 -38.5664 -16.1558 -16.1558 -15.6219 -15.6219 -13.1585 -13.1585 -13.0902 -13.0902 -13.0897 -13.0897 -13.0140 -13.0140 -7.0043 -7.0043 -5.8917 -5.8917 -1.3108 -1.3108 -1.1752 -1.1752 -0.9168 -0.9168 -0.7349 -0.7349 -0.6553 -0.6553 -0.6176 -0.6176 1.8724 1.8724 1.8841 1.8841 2.2327 2.2327 2.2433 2.2433 2.5517 2.5517 2.9147 2.9147 3.0972 3.0972 3.1163 3.1163 3.4457 3.4457 3.4611 3.4611 3.7981 3.7981 3.9106 3.9106 8.4297 8.4297 8.7565 8.7565 8.8786 8.8786 9.5330 9.5330 9.8729 9.8729 10.2492 10.2492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2120 ( 16045 PWs) bands (ev): -38.6016 -38.6016 -38.5701 -38.5701 -16.1079 -16.1079 -15.6762 -15.6762 -13.1836 -13.1287 -13.1177 -13.1125 -13.0611 -13.0517 -13.0509 -12.9883 -6.9037 -6.9037 -6.0032 -6.0029 -1.6583 -1.5085 -1.3020 -1.0905 -1.0573 -1.0324 -0.7924 -0.7605 -0.6271 -0.5401 -0.4709 -0.3350 1.7828 1.7894 2.0594 2.0744 2.1641 2.1686 2.4323 2.4432 2.6193 2.6209 3.0146 3.0175 3.0832 3.1047 3.2006 3.2156 3.4598 3.4751 3.4760 3.4876 3.7515 3.7520 3.9096 3.9142 7.9032 8.3378 8.6660 8.8736 8.9066 9.1112 9.2565 9.3850 9.7678 9.9778 10.0084 10.1095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4239 ( 16076 PWs) bands (ev): -38.5919 -38.5919 -38.5799 -38.5799 -15.9796 -15.9796 -15.8149 -15.8149 -13.1850 -13.1642 -13.1109 -13.0879 -13.0774 -13.0556 -13.0103 -12.9861 -6.6347 -6.6345 -6.2904 -6.2902 -1.8519 -1.7910 -1.4980 -1.4180 -1.0263 -1.0159 -0.8476 -0.8432 -0.4902 -0.4239 -0.3294 -0.2534 1.8988 1.9117 1.9895 2.0110 2.4225 2.4261 2.5112 2.5201 2.8169 2.8189 3.0356 3.0356 3.2019 3.2223 3.3639 3.3751 3.3960 3.4126 3.4823 3.4927 3.7638 3.7696 3.8712 3.8785 7.7068 8.0791 8.1443 8.5352 9.0933 9.1741 9.2395 9.5649 9.6860 9.6991 9.7393 10.0023 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 ( 16035 PWs) bands (ev): -38.6053 -38.6053 -38.5664 -38.5664 -16.0997 -16.0962 -15.6461 -15.6434 -13.2408 -13.2373 -13.1930 -13.1919 -13.0327 -13.0312 -12.9926 -12.9911 -6.8502 -6.8402 -5.8987 -5.8952 -1.4882 -1.3811 -1.2642 -1.1774 -1.0220 -0.8992 -0.8073 -0.7956 -0.5595 -0.5108 -0.3486 -0.3381 1.7600 1.7623 1.7938 1.7968 2.3191 2.3236 2.4482 2.4690 2.6694 2.6844 2.7253 2.7427 2.9098 2.9174 3.0594 3.0638 3.1509 3.1581 3.4395 3.4417 3.8836 3.8983 3.9336 3.9498 8.2453 8.3685 8.6255 8.7039 9.1087 9.2193 9.5200 9.6449 9.7911 9.8002 10.3478 10.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2120 ( 16022 PWs) bands (ev): -38.6016 -38.6016 -38.5701 -38.5701 -16.0574 -16.0543 -15.6900 -15.6881 -13.2411 -13.2268 -13.1719 -13.1586 -13.0682 -13.0551 -13.0016 -12.9890 -6.7660 -6.7576 -5.9979 -5.9939 -1.6817 -1.5568 -1.2752 -1.1551 -1.0464 -0.9564 -0.7650 -0.7003 -0.5623 -0.4829 -0.3637 -0.2993 1.7369 1.7472 1.9567 1.9669 2.2310 2.2411 2.4482 2.4575 2.7199 2.7354 2.8187 2.8234 2.9171 2.9267 3.1184 3.1203 3.2711 3.2750 3.4582 3.4605 3.8690 3.8771 3.9034 3.9091 7.8824 8.1929 8.8183 8.9319 9.1260 9.2723 9.3342 9.4725 9.7556 9.9507 10.1701 10.2714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4239 ( 16047 PWs) bands (ev): -38.5919 -38.5919 -38.5799 -38.5799 -15.9453 -15.9435 -15.8043 -15.8042 -13.2163 -13.2029 -13.1427 -13.1220 -13.0961 -13.0938 -13.0248 -13.0161 -6.5401 -6.5347 -6.2480 -6.2433 -1.7939 -1.7279 -1.4304 -1.3568 -0.9932 -0.9698 -0.7521 -0.7264 -0.4872 -0.4526 -0.2981 -0.2636 1.8698 1.8728 2.0412 2.0457 2.2012 2.2093 2.3695 2.3774 2.8232 2.8292 2.9095 2.9206 3.0695 3.0809 3.2882 3.2914 3.3466 3.3555 3.4279 3.4330 3.7951 3.8019 3.8500 3.8599 7.8516 8.1120 8.3998 8.6722 9.1826 9.2895 9.5605 9.6813 9.7537 9.8336 9.9186 9.9692 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 ( 16043 PWs) bands (ev): -38.6053 -38.6053 -38.5664 -38.5664 -15.9689 -15.9647 -15.7219 -15.7182 -13.3508 -13.3502 -13.2512 -13.2510 -13.0639 -13.0633 -12.9540 -12.9534 -6.5136 -6.5028 -5.9948 -5.9882 -1.5281 -1.4701 -1.3472 -1.3236 -1.0632 -0.9932 -0.8601 -0.8202 -0.3581 -0.2737 -0.0517 0.0213 1.6631 1.6692 1.7982 1.8057 2.1260 2.1322 2.2279 2.2365 2.3664 2.3823 2.8701 2.8770 2.9553 2.9641 3.0147 3.0239 3.3396 3.3489 3.5116 3.5211 3.7332 3.7570 3.8725 3.8959 8.0462 8.0983 8.4531 8.5228 9.2432 9.3489 9.5822 9.6407 10.1178 10.3136 10.4761 10.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2120 ( 16041 PWs) bands (ev): -38.6016 -38.6016 -38.5701 -38.5701 -15.9424 -15.9389 -15.7418 -15.7390 -13.3356 -13.3284 -13.2312 -13.2224 -13.0963 -13.0893 -12.9815 -12.9768 -6.4738 -6.4649 -6.0537 -6.0478 -1.6160 -1.4531 -1.3318 -1.2534 -1.0971 -0.9371 -0.7927 -0.7400 -0.4344 -0.3260 -0.1716 -0.0787 1.7285 1.7333 1.8290 1.8386 2.1239 2.1311 2.3535 2.3636 2.3685 2.3793 2.7960 2.8042 2.9353 2.9413 3.0953 3.1035 3.3535 3.3626 3.4741 3.4857 3.7111 3.7341 3.8277 3.8504 8.0350 8.2294 8.6086 8.7385 9.1713 9.3829 9.4878 9.5889 10.1244 10.2983 10.3925 10.5625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4239 ( 16035 PWs) bands (ev): -38.5919 -38.5919 -38.5799 -38.5799 -15.8752 -15.8734 -15.7978 -15.7972 -13.2845 -13.2708 -13.2186 -13.1911 -13.1340 -13.1092 -13.0511 -13.0405 -6.3590 -6.3544 -6.1984 -6.1946 -1.6133 -1.5215 -1.3245 -1.2635 -0.9906 -0.8518 -0.6736 -0.5956 -0.5101 -0.4464 -0.3822 -0.2864 1.7966 1.8042 1.8957 1.9042 2.1295 2.1376 2.3447 2.3540 2.5797 2.5947 2.7119 2.7258 2.9773 2.9811 3.2005 3.2034 3.3180 3.3278 3.3862 3.3899 3.6962 3.7082 3.7424 3.7495 8.2652 8.4520 8.7204 8.8775 9.1493 9.2847 9.5324 9.5946 10.1554 10.2111 10.2541 10.3183 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 ( 16017 PWs) bands (ev): -38.6053 -38.6053 -38.5664 -38.5664 -16.0016 -15.9966 -15.7004 -15.6960 -13.3651 -13.3597 -13.2074 -13.1962 -13.0228 -13.0173 -13.0057 -13.0024 -6.5952 -6.5816 -5.9588 -5.9517 -1.5894 -1.5182 -1.3421 -1.1991 -0.9618 -0.9213 -0.8480 -0.7775 -0.5609 -0.3740 -0.0984 -0.0336 1.6755 1.6809 1.7463 1.7480 2.1996 2.2056 2.3464 2.3525 2.5515 2.5665 2.7152 2.7261 2.9385 2.9507 3.1491 3.1678 3.2127 3.2196 3.3879 3.3941 3.7815 3.7968 3.9179 3.9468 7.9923 8.0740 8.5155 8.6653 9.1542 9.3160 9.6546 9.7466 9.9783 10.1322 10.4978 10.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2120 ( 16017 PWs) bands (ev): -38.6016 -38.6016 -38.5701 -38.5701 -15.9708 -15.9664 -15.7263 -15.7230 -13.3380 -13.3325 -13.1961 -13.1874 -13.0561 -13.0547 -13.0176 -13.0134 -6.5430 -6.5318 -6.0291 -6.0225 -1.6655 -1.5508 -1.2642 -1.2094 -1.0267 -0.9292 -0.7670 -0.6747 -0.5723 -0.4116 -0.2049 -0.1157 1.7556 1.7611 1.8111 1.8156 2.1339 2.1398 2.4118 2.4219 2.5946 2.6058 2.7033 2.7104 2.9707 2.9827 3.0578 3.0655 3.3210 3.3246 3.3984 3.4037 3.7396 3.7490 3.8954 3.9121 7.9218 8.1121 8.7459 8.9507 9.0892 9.2790 9.5413 9.6568 10.0048 10.1093 10.3943 10.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4239 ( 16046 PWs) bands (ev): -38.5919 -38.5919 -38.5799 -38.5799 -15.8913 -15.8890 -15.7969 -15.7963 -13.2718 -13.2646 -13.1885 -13.1761 -13.1156 -13.1037 -13.0565 -13.0500 -6.3980 -6.3917 -6.2024 -6.1973 -1.6783 -1.6012 -1.3200 -1.2571 -0.9722 -0.9319 -0.6480 -0.5804 -0.5202 -0.4677 -0.3787 -0.2831 1.8680 1.8755 1.9914 2.0051 2.0404 2.0541 2.2894 2.2978 2.7073 2.7160 2.7807 2.7886 3.0486 3.0574 3.1581 3.1649 3.2911 3.2943 3.3494 3.3532 3.6916 3.6997 3.7985 3.8056 8.1469 8.3321 8.7454 8.9291 9.1318 9.2390 9.5495 9.6422 10.0579 10.0780 10.2024 10.2425 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 ( 16052 PWs) bands (ev): -38.6053 -38.6053 -38.5664 -38.5664 -15.8938 -15.8907 -15.7785 -15.7756 -13.4364 -13.4325 -13.1833 -13.1678 -13.0648 -13.0617 -12.9988 -12.9939 -6.3355 -6.3281 -6.0936 -6.0881 -1.6392 -1.5989 -1.3760 -1.0749 -1.0365 -0.8855 -0.8642 -0.8221 -0.4795 -0.1940 -0.0792 0.0160 1.6001 1.6016 1.7961 1.8031 2.0287 2.0360 2.2581 2.2611 2.5011 2.5244 2.7906 2.8076 2.8792 2.8891 3.1779 3.1851 3.3671 3.3717 3.4188 3.4243 3.7506 3.7770 3.8270 3.8380 7.8161 7.8495 8.5164 8.6997 9.0883 9.1043 9.6922 9.7405 10.3769 10.5493 10.6251 10.6782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2120 ( 16019 PWs) bands (ev): -38.6016 -38.6016 -38.5701 -38.5701 -15.8786 -15.8760 -15.7848 -15.7825 -13.4022 -13.3983 -13.1792 -13.1660 -13.0926 -13.0871 -13.0268 -13.0179 -6.3261 -6.3200 -6.1219 -6.1173 -1.6092 -1.5452 -1.3156 -1.1243 -1.0562 -0.8662 -0.8253 -0.8012 -0.5225 -0.2700 -0.1442 -0.0618 1.6322 1.6342 1.9310 1.9400 2.1118 2.1164 2.1903 2.2039 2.5226 2.5373 2.7506 2.7635 2.9050 2.9139 3.1863 3.1942 3.3157 3.3181 3.4116 3.4165 3.5925 3.5984 3.8707 3.8821 8.0004 8.0901 8.6516 8.8190 9.1466 9.2120 9.5684 9.6430 10.3036 10.4275 10.5817 10.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4239 ( 16040 PWs) bands (ev): -38.5919 -38.5919 -38.5799 -38.5799 -15.8423 -15.8411 -15.8061 -15.8053 -13.3153 -13.3108 -13.1993 -13.1882 -13.1439 -13.1261 -13.0739 -13.0632 -6.2805 -6.2777 -6.1976 -6.1955 -1.5212 -1.4666 -1.2224 -1.1606 -1.0882 -0.8995 -0.7882 -0.7569 -0.4931 -0.3448 -0.3151 -0.2336 1.7285 1.7338 1.8953 1.9023 2.2263 2.2424 2.4223 2.4314 2.5279 2.5328 2.6674 2.6806 2.9630 2.9705 3.1099 3.1147 3.2115 3.2160 3.3068 3.3093 3.6086 3.6102 3.7745 3.7810 8.4490 8.5601 8.9154 8.9784 9.1624 9.2813 9.4201 9.4799 10.2388 10.2937 10.3807 10.4129 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 4.5426 ev ! total energy = -269.88589486 Ry Harris-Foulkes estimate = -269.88589487 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.34574285 Ry hartree contribution = 77.99931959 Ry xc contribution = -61.41380358 Ry ewald contribution = -186.12566802 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file LiIO3.save init_run : 6.15s CPU 26.82s WALL ( 1 calls) electrons : 200.27s CPU 205.43s WALL ( 1 calls) Called by init_run: wfcinit : 3.72s CPU 5.13s WALL ( 1 calls) potinit : 0.50s CPU 2.57s WALL ( 1 calls) Called by electrons: c_bands : 173.07s CPU 175.44s WALL ( 18 calls) sum_band : 24.12s CPU 25.09s WALL ( 18 calls) v_of_rho : 0.50s CPU 1.83s WALL ( 19 calls) v_h : 0.07s CPU 0.12s WALL ( 19 calls) v_xc : 0.43s CPU 1.23s WALL ( 19 calls) newd : 1.87s CPU 3.81s WALL ( 19 calls) mix_rho : 0.77s CPU 1.62s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.55s WALL ( 555 calls) cegterg : 168.21s CPU 170.48s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.56s WALL ( 270 calls) addusdens : 0.79s CPU 0.79s WALL ( 18 calls) Called by *egterg: h_psi : 107.92s CPU 109.18s WALL ( 914 calls) s_psi : 6.76s CPU 6.81s WALL ( 914 calls) g_psi : 0.32s CPU 0.32s WALL ( 629 calls) cdiaghg : 23.58s CPU 23.84s WALL ( 899 calls) cegterg:over : 13.83s CPU 13.68s WALL ( 629 calls) cegterg:upda : 5.53s CPU 5.74s WALL ( 629 calls) cegterg:last : 2.65s CPU 2.75s WALL ( 270 calls) Called by h_psi: h_psi:vloc : 90.38s CPU 90.80s WALL ( 914 calls) h_psi:vnl : 17.06s CPU 17.82s WALL ( 914 calls) add_vuspsi : 6.31s CPU 6.73s WALL ( 914 calls) General routines calbec : 14.63s CPU 14.82s WALL ( 1184 calls) fft : 0.77s CPU 2.56s WALL ( 357 calls) fftw : 99.31s CPU 99.87s WALL ( 239372 calls) Parallel routines fft_scatter : 45.25s CPU 45.69s WALL ( 239729 calls) PWSCF : 3m33.68s CPU 4m32.88s WALL This run was terminated on: 21:35:42 28Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=