Program PWSCF v.5.1.1 starts on 27Nov2015 at 3:59:52 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 2663 2663 381 Max 64 64 19 2668 2668 384 Sum 3049 3049 847 127923 127923 18327 bravais-lattice index = 14 lattice parameter (alat) = 10.3653 a.u. unit-cell volume = 909.9623 (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)= 10.365336 celldm(2)= 1.000000 celldm(3)= 0.943501 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 0.943501 ) 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 1.059882 ) 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 ) ( 0.4717507 ) 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 ) ( 0.4717507 ) 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 ) ( 0.4717507 ) 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 0.2119763), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4239527), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2119763), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4239527), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2119763), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4239527), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2119763), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4239527), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2119763), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4239527), 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: 127923 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 686, 68) NL pseudopotentials 0.75 Mb ( 343, 144) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2668) G-vector shells 0.01 Mb ( 1262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 686, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.30 Mb ( 144, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99062, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 58.1 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 = 2.0 total cpu time spent up to now is 70.5 secs total energy = -267.94856049 Ry Harris-Foulkes estimate = -270.67230751 Ry estimated scf accuracy < 6.09287888 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 81.5 secs total energy = -269.33182304 Ry Harris-Foulkes estimate = -269.54935529 Ry estimated scf accuracy < 0.65087395 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 91.9 secs total energy = -269.39734140 Ry Harris-Foulkes estimate = -269.45098393 Ry estimated scf accuracy < 0.09504190 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 3.0 total cpu time spent up to now is 107.0 secs total energy = -269.45235644 Ry Harris-Foulkes estimate = -269.50070715 Ry estimated scf accuracy < 0.17507505 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 114.9 secs total energy = -269.44467514 Ry Harris-Foulkes estimate = -269.46093179 Ry estimated scf accuracy < 0.04226792 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-05, avg # of iterations = 3.0 total cpu time spent up to now is 127.5 secs total energy = -269.46017455 Ry Harris-Foulkes estimate = -269.46248314 Ry estimated scf accuracy < 0.00400956 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.16E-06, avg # of iterations = 3.0 total cpu time spent up to now is 136.8 secs total energy = -269.46058536 Ry Harris-Foulkes estimate = -269.46103903 Ry estimated scf accuracy < 0.00116254 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 3.1 total cpu time spent up to now is 151.9 secs total energy = -269.46092149 Ry Harris-Foulkes estimate = -269.46154670 Ry estimated scf accuracy < 0.00127459 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 1.0 total cpu time spent up to now is 161.5 secs total energy = -269.46097075 Ry Harris-Foulkes estimate = -269.46100579 Ry estimated scf accuracy < 0.00019846 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 3.1 total cpu time spent up to now is 176.2 secs total energy = -269.46115460 Ry Harris-Foulkes estimate = -269.46115445 Ry estimated scf accuracy < 0.00002790 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 1.0 total cpu time spent up to now is 186.6 secs total energy = -269.46115205 Ry Harris-Foulkes estimate = -269.46115494 Ry estimated scf accuracy < 0.00002630 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 194.5 secs total energy = -269.46114712 Ry Harris-Foulkes estimate = -269.46115256 Ry estimated scf accuracy < 0.00001627 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 1.6 total cpu time spent up to now is 204.6 secs total energy = -269.46114751 Ry Harris-Foulkes estimate = -269.46114810 Ry estimated scf accuracy < 0.00000354 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 218.5 secs total energy = -269.46114855 Ry Harris-Foulkes estimate = -269.46114859 Ry estimated scf accuracy < 0.00000043 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-10, avg # of iterations = 1.4 total cpu time spent up to now is 228.6 secs total energy = -269.46114838 Ry Harris-Foulkes estimate = -269.46114856 Ry estimated scf accuracy < 0.00000035 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 241.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15991 PWs) bands (ev): -38.3735 -38.3735 -38.3342 -38.3342 -13.3743 -13.3743 -11.9558 -11.9558 -11.5355 -11.5355 -11.5309 -11.5309 -11.3971 -11.3971 -11.3876 -11.3876 -9.2392 -9.2392 -7.4251 -7.4251 -0.8645 -0.8645 -0.4574 -0.4574 -0.2755 -0.2755 0.1316 0.1316 0.2885 0.2885 0.4834 0.4834 1.8327 1.8327 2.4368 2.4368 2.4379 2.4379 2.4526 2.4526 2.4992 2.4992 2.8442 2.8442 4.0465 4.0465 4.3359 4.3359 4.3494 4.3494 4.3652 4.3652 4.4223 4.4223 4.4393 4.4393 5.7974 5.7974 5.9395 5.9395 6.5811 6.5811 6.6366 6.6366 6.8095 6.8095 7.1883 7.1883 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): -38.3698 -38.3698 -38.3380 -38.3380 -13.2722 -13.2722 -12.1494 -12.1493 -11.5640 -11.5556 -11.4756 -11.4743 -11.4543 -11.4418 -11.3610 -11.3558 -9.0249 -9.0248 -7.5835 -7.5834 -1.2935 -0.9107 -0.7696 -0.4224 -0.3129 -0.1668 0.0171 0.0258 0.1459 0.2186 0.6686 0.9565 1.9079 1.9094 2.3119 2.3588 2.4161 2.4180 2.8415 2.8456 2.9096 2.9244 3.0354 3.0567 4.0542 4.0599 4.2176 4.2177 4.2565 4.2880 4.3369 4.3640 4.4150 4.4284 4.4886 4.5027 5.5696 5.7441 5.8631 5.9744 6.1526 6.3354 6.4361 6.6718 6.6988 6.9451 6.9761 7.3729 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 0.4240 ( 16088 PWs) bands (ev): -38.3600 -38.3600 -38.3478 -38.3478 -12.9836 -12.9836 -12.5674 -12.5673 -11.5539 -11.5424 -11.5125 -11.4993 -11.4082 -11.4081 -11.3636 -11.3623 -8.5367 -8.5365 -7.9997 -7.9995 -1.4693 -1.2824 -1.0893 -0.8856 -0.1643 -0.1246 0.0309 0.1244 0.3067 0.3635 0.4896 0.6913 2.2666 2.2706 2.7748 2.7949 2.8311 2.8312 2.8710 2.8968 3.2760 3.2766 3.3745 3.3859 4.0462 4.0527 4.0716 4.0724 4.1064 4.1291 4.1736 4.2013 4.4778 4.4933 4.5215 4.5354 5.2576 5.4396 5.8123 5.8831 5.8974 6.0827 6.1550 6.2018 6.7622 6.9084 7.1308 7.3010 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 ( 16059 PWs) bands (ev): -38.3735 -38.3735 -38.3342 -38.3342 -13.2543 -13.2522 -11.9809 -11.9709 -11.6742 -11.6707 -11.6088 -11.6072 -11.4336 -11.4324 -11.3664 -11.3645 -9.0582 -9.0580 -7.5661 -7.5637 -1.0588 -0.7036 -0.6220 -0.5651 -0.3693 -0.1622 0.1378 0.4300 0.5026 0.6805 0.7904 0.9384 1.9719 1.9762 2.1449 2.1456 2.2906 2.2982 2.5688 2.5913 2.8126 2.8255 3.2076 3.2541 3.5362 3.5464 3.8872 3.9009 4.2135 4.2175 4.3257 4.3334 4.3748 4.3810 4.5973 4.6101 5.5758 5.7116 5.9451 6.0264 6.1820 6.3757 6.4458 6.6504 6.7703 6.8874 7.0380 7.0766 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 ( 16049 PWs) bands (ev): -38.3697 -38.3697 -38.3380 -38.3380 -13.1578 -13.1559 -12.1392 -12.1331 -11.6734 -11.6708 -11.5670 -11.5645 -11.4737 -11.4696 -11.3619 -11.3596 -8.8989 -8.8977 -7.7079 -7.7056 -1.1978 -0.8808 -0.6143 -0.4673 -0.2436 -0.1858 -0.0722 0.1907 0.4779 0.6487 0.8643 1.0802 2.0033 2.0114 2.2005 2.2097 2.5195 2.5378 2.7013 2.7186 2.9440 2.9698 3.3262 3.3552 3.5362 3.5501 3.8711 3.8849 4.2308 4.2413 4.3629 4.3706 4.3839 4.3908 4.5134 4.5248 5.3174 5.5412 5.8485 6.0194 6.0683 6.3804 6.4554 6.6488 6.7201 6.8443 6.9347 7.1775 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 0.4240 ( 16080 PWs) bands (ev): -38.3599 -38.3599 -38.3478 -38.3478 -12.8870 -12.8860 -12.5056 -12.5036 -11.6322 -11.6287 -11.5548 -11.5507 -11.4759 -11.4741 -11.3951 -11.3938 -8.5162 -8.5137 -8.0702 -8.0675 -1.2359 -1.0452 -0.8164 -0.6109 -0.2744 -0.1965 -0.0109 0.0268 0.5589 0.6504 0.8492 0.9493 2.2859 2.3018 2.5187 2.5295 2.7131 2.7374 2.9833 2.9906 3.0770 3.0833 3.2869 3.2971 3.5668 3.5796 3.7411 3.7638 4.2985 4.3160 4.3659 4.3795 4.4210 4.4284 4.4579 4.4637 5.1698 5.3447 5.6647 5.8612 6.0074 6.1339 6.4271 6.5189 6.7107 6.8479 7.0240 7.1574 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 ( 16077 PWs) bands (ev): -38.3735 -38.3735 -38.3342 -38.3342 -12.9378 -12.9341 -12.3188 -12.3113 -11.6933 -11.6913 -11.6782 -11.6753 -11.4935 -11.4924 -11.3786 -11.3770 -8.7039 -8.7031 -7.8745 -7.8722 -1.0424 -0.8528 -0.6411 -0.5012 -0.2329 -0.1361 0.2141 0.3823 0.8324 0.9600 1.3003 1.4794 2.1934 2.1978 2.5244 2.5374 2.6702 2.6899 2.7605 2.7809 3.0136 3.0258 3.0542 3.0633 3.3038 3.3204 3.4742 3.4983 3.9363 3.9432 3.9839 4.0018 4.1951 4.2004 4.3500 4.3717 5.1894 5.3797 5.5999 5.7091 6.1421 6.2546 6.3714 6.5606 6.6672 6.7902 6.9535 7.0464 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 ( 16071 PWs) bands (ev): -38.3697 -38.3697 -38.3380 -38.3380 -12.8602 -12.8570 -12.3202 -12.3135 -11.7514 -11.7476 -11.6556 -11.6532 -11.5487 -11.5463 -11.3904 -11.3891 -8.6379 -8.6358 -7.9687 -7.9662 -0.9733 -0.7363 -0.5625 -0.3992 -0.2296 -0.0800 0.1831 0.4146 0.7086 0.8404 1.1038 1.3276 2.1666 2.1801 2.5536 2.5623 2.6633 2.6894 2.8314 2.8423 2.9968 3.0099 3.1041 3.1203 3.3657 3.3706 3.5332 3.5471 3.8966 3.9069 4.0500 4.0706 4.2217 4.2296 4.2955 4.3102 5.2348 5.3999 5.7189 5.7764 6.0918 6.2682 6.3619 6.5687 6.6579 6.8327 6.9496 7.0237 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 0.4240 ( 16063 PWs) bands (ev): -38.3599 -38.3599 -38.3478 -38.3478 -12.6548 -12.6530 -12.4206 -12.4180 -11.7915 -11.7881 -11.6838 -11.6809 -11.5592 -11.5580 -11.4548 -11.4535 -8.4519 -8.4502 -8.1977 -8.1956 -0.7803 -0.5867 -0.4479 -0.3424 -0.1373 0.0665 0.1676 0.2881 0.6194 0.7226 0.8908 1.0783 2.1818 2.1907 2.3710 2.3929 2.6646 2.6795 2.8452 2.8494 3.0641 3.0757 3.3238 3.3425 3.4025 3.4146 3.5376 3.5509 3.9271 3.9370 4.0336 4.0445 4.2593 4.2749 4.3141 4.3201 5.4023 5.5542 5.7912 5.8636 6.0649 6.2117 6.3710 6.5223 6.7138 6.8519 6.9319 6.9667 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 ( 16037 PWs) bands (ev): -38.3735 -38.3735 -38.3342 -38.3342 -13.0298 -13.0261 -12.1635 -12.1535 -11.8247 -11.8223 -11.6353 -11.6292 -11.4312 -11.4284 -11.3891 -11.3862 -8.7752 -8.7742 -7.8098 -7.8066 -1.0524 -0.7854 -0.5685 -0.5348 -0.3558 -0.2939 0.3818 0.5648 0.7218 0.8240 1.2293 1.4083 2.0746 2.0809 2.3928 2.4015 2.4966 2.5151 2.6407 2.6473 2.9942 3.0014 3.1338 3.1448 3.4667 3.4752 3.5121 3.5435 4.0097 4.0119 4.1309 4.1363 4.2832 4.2882 4.5218 4.5276 5.1666 5.4902 5.5198 5.8912 5.9602 6.2237 6.3566 6.5942 6.7402 6.8953 6.9015 7.0156 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 ( 16038 PWs) bands (ev): -38.3697 -38.3697 -38.3380 -38.3380 -12.9461 -12.9428 -12.2168 -12.2087 -11.7918 -11.7892 -11.6692 -11.6646 -11.4865 -11.4834 -11.3917 -11.3896 -8.6903 -8.6881 -7.9143 -7.9113 -1.0230 -0.7407 -0.5471 -0.4464 -0.2546 -0.2046 0.2589 0.5221 0.6084 0.7448 1.0560 1.2691 2.1779 2.1982 2.3356 2.3552 2.6088 2.6137 2.7312 2.7370 3.0121 3.0275 3.2197 3.2276 3.4151 3.4272 3.5635 3.5810 4.0616 4.0699 4.1546 4.1655 4.2846 4.2933 4.3916 4.4080 5.1677 5.3707 5.6241 5.8964 6.0659 6.2273 6.4259 6.5738 6.7534 6.8403 6.9097 7.0099 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 0.4240 ( 16068 PWs) bands (ev): -38.3599 -38.3599 -38.3478 -38.3478 -12.7182 -12.7163 -12.4264 -12.4236 -11.7320 -11.7280 -11.6549 -11.6523 -11.5534 -11.5498 -11.4622 -11.4596 -8.4644 -8.4620 -8.1712 -8.1684 -0.8820 -0.6865 -0.4725 -0.3789 -0.2031 -0.0255 0.0469 0.2147 0.6250 0.7631 0.9427 1.1023 2.2526 2.2678 2.3828 2.4029 2.5894 2.5954 2.9283 2.9449 3.0615 3.0632 3.2991 3.3241 3.3872 3.3990 3.5087 3.5123 4.0982 4.1168 4.1913 4.2106 4.2558 4.2589 4.3262 4.3303 5.3253 5.4571 5.7252 5.8726 6.0660 6.1957 6.4893 6.6371 6.6705 6.8029 6.9194 6.9746 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 ( 16076 PWs) bands (ev): -38.3735 -38.3735 -38.3342 -38.3342 -12.7345 -12.7317 -12.4688 -12.4664 -11.9237 -11.9192 -11.5306 -11.5239 -11.4895 -11.4892 -11.4110 -11.4081 -8.4828 -8.4815 -8.0820 -8.0802 -0.9675 -0.8315 -0.5982 -0.4759 -0.3805 -0.2417 0.4826 0.5886 0.7538 1.0476 1.3106 1.4546 2.2631 2.2837 2.5433 2.5582 2.6428 2.6541 2.8838 2.8905 3.0792 3.0883 3.2924 3.3052 3.4225 3.4360 3.4653 3.4696 3.7541 3.7721 3.8620 3.8783 4.1465 4.1523 4.2626 4.2729 5.1443 5.1785 5.3886 5.6267 5.8629 5.9630 6.4062 6.5925 6.6031 6.8771 6.9650 6.9949 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 ( 16045 PWs) bands (ev): -38.3697 -38.3697 -38.3380 -38.3380 -12.6766 -12.6737 -12.4390 -12.4368 -11.8884 -11.8837 -11.6030 -11.5967 -11.5426 -11.5398 -11.4282 -11.4265 -8.4689 -8.4658 -8.1332 -8.1312 -0.8502 -0.6951 -0.5006 -0.3579 -0.2676 -0.1580 0.4096 0.5101 0.7075 0.9341 1.1085 1.2504 2.2414 2.2489 2.4833 2.5031 2.7175 2.7549 2.8446 2.8525 3.1065 3.1147 3.2272 3.2312 3.4388 3.4506 3.4886 3.5030 3.7199 3.7349 3.9638 3.9753 4.1255 4.1380 4.2529 4.2649 5.2455 5.3601 5.4565 5.7061 5.9139 6.1015 6.4436 6.5185 6.6550 6.8744 6.9568 6.9847 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 0.4240 ( 16062 PWs) bands (ev): -38.3599 -38.3599 -38.3478 -38.3478 -12.5358 -12.5339 -12.4245 -12.4235 -11.8126 -11.8081 -11.6887 -11.6866 -11.6252 -11.6214 -11.5213 -11.5195 -8.3956 -8.3936 -8.2611 -8.2601 -0.5845 -0.4274 -0.3689 -0.2596 -0.0106 0.0832 0.3472 0.4334 0.5259 0.7270 0.8153 0.9297 2.1658 2.1749 2.2728 2.2946 2.6702 2.6943 2.8382 2.8473 3.1938 3.2005 3.3152 3.3208 3.4825 3.4864 3.5762 3.5805 3.7464 3.7579 3.8880 3.8974 4.1458 4.1602 4.2216 4.2314 5.5186 5.6274 5.6992 5.8553 6.0757 6.1951 6.3778 6.4894 6.6899 6.8488 6.8955 6.9488 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 4.8730 ev ! total energy = -269.46114845 Ry Harris-Foulkes estimate = -269.46114846 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -74.18132264 Ry hartree contribution = 65.42763813 Ry xc contribution = -59.81532714 Ry ewald contribution = -200.89213681 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file LiIO3.save init_run : 9.74s CPU 31.55s WALL ( 1 calls) electrons : 177.73s CPU 184.06s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 5.45s WALL ( 1 calls) potinit : 0.25s CPU 1.88s WALL ( 1 calls) Called by electrons: c_bands : 153.89s CPU 156.77s WALL ( 16 calls) sum_band : 21.35s CPU 22.29s WALL ( 16 calls) v_of_rho : 0.34s CPU 1.11s WALL ( 17 calls) v_h : 0.02s CPU 0.03s WALL ( 17 calls) v_xc : 0.32s CPU 0.75s WALL ( 17 calls) newd : 1.65s CPU 1.94s WALL ( 17 calls) mix_rho : 0.38s CPU 2.17s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.67s WALL ( 495 calls) cegterg : 148.88s CPU 151.56s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.49s WALL ( 240 calls) addusdens : 0.67s CPU 0.68s WALL ( 16 calls) Called by *egterg: h_psi : 97.82s CPU 99.44s WALL ( 785 calls) s_psi : 6.04s CPU 6.07s WALL ( 785 calls) g_psi : 0.27s CPU 0.27s WALL ( 530 calls) cdiaghg : 18.70s CPU 18.99s WALL ( 770 calls) cegterg:over : 11.90s CPU 11.78s WALL ( 530 calls) cegterg:upda : 4.12s CPU 4.30s WALL ( 530 calls) cegterg:last : 2.39s CPU 2.46s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 82.35s CPU 83.14s WALL ( 785 calls) h_psi:vnl : 15.05s CPU 15.81s WALL ( 785 calls) add_vuspsi : 5.66s CPU 5.93s WALL ( 785 calls) General routines calbec : 12.86s CPU 13.29s WALL ( 1025 calls) fft : 0.71s CPU 2.14s WALL ( 319 calls) fftw : 90.53s CPU 91.17s WALL ( 197436 calls) Parallel routines fft_scatter : 42.08s CPU 42.69s WALL ( 197755 calls) PWSCF : 3m17.73s CPU 4m13.81s WALL This run was terminated on: 4: 4: 5 27Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=