Program PWSCF v.5.1.1 starts on 24Nov2015 at 6:22:25 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) = 10.3633 a.u. unit-cell volume = 909.9137 (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)= 10.363257 celldm(2)= 1.000000 celldm(3)= 0.944019 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 0.944019 ) 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 1.059301 ) 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) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( 0.4720095 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4720095 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4720095 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4720095 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4720095 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4720095 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 -E -1 -2C6 -5 -6 -2C3 -7 -8 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 0.2118602), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4237203), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2118602), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4237203), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2118602), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4237203), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2118602), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4237203), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2118602), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4237203), 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 ( 2665) G-vector shells 0.01 Mb ( 1264) 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 42.7 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 53.9 secs total energy = -268.69772787 Ry Harris-Foulkes estimate = -270.71748690 Ry estimated scf accuracy < 4.59945460 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.21E-03, avg # of iterations = 2.8 total cpu time spent up to now is 64.0 secs total energy = -269.63659530 Ry Harris-Foulkes estimate = -269.67530213 Ry estimated scf accuracy < 0.14343057 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 3.6 total cpu time spent up to now is 80.1 secs total energy = -269.69767945 Ry Harris-Foulkes estimate = -269.72992116 Ry estimated scf accuracy < 0.06865333 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 3.6 total cpu time spent up to now is 95.7 secs total energy = -269.70582460 Ry Harris-Foulkes estimate = -269.72746706 Ry estimated scf accuracy < 0.05839250 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 103.6 secs total energy = -269.71099199 Ry Harris-Foulkes estimate = -269.71242316 Ry estimated scf accuracy < 0.00639027 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 3.1 total cpu time spent up to now is 117.2 secs total energy = -269.71531565 Ry Harris-Foulkes estimate = -269.71523814 Ry estimated scf accuracy < 0.00127425 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 1.3 total cpu time spent up to now is 125.9 secs total energy = -269.71542083 Ry Harris-Foulkes estimate = -269.71539813 Ry estimated scf accuracy < 0.00020575 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 135.4 secs total energy = -269.71533633 Ry Harris-Foulkes estimate = -269.71544417 Ry estimated scf accuracy < 0.00031106 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 144.6 secs total energy = -269.71534157 Ry Harris-Foulkes estimate = -269.71536024 Ry estimated scf accuracy < 0.00006270 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 3.3 total cpu time spent up to now is 156.1 secs total energy = -269.71537124 Ry Harris-Foulkes estimate = -269.71537654 Ry estimated scf accuracy < 0.00000822 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.3 total cpu time spent up to now is 169.0 secs total energy = -269.71537516 Ry Harris-Foulkes estimate = -269.71537434 Ry estimated scf accuracy < 0.00000121 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.3 total cpu time spent up to now is 177.6 secs total energy = -269.71537417 Ry Harris-Foulkes estimate = -269.71537529 Ry estimated scf accuracy < 0.00000302 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 1.4 total cpu time spent up to now is 185.8 secs total energy = -269.71537400 Ry Harris-Foulkes estimate = -269.71537428 Ry estimated scf accuracy < 0.00000087 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 195.2 secs total energy = -269.71537405 Ry Harris-Foulkes estimate = -269.71537409 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 4.3 total cpu time spent up to now is 208.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15991 PWs) bands (ev): -38.9977 -38.9977 -38.9618 -38.9618 -14.0819 -14.0819 -12.1514 -12.1514 -11.9358 -11.9358 -11.9131 -11.9131 -11.7941 -11.7941 -11.7853 -11.7853 -9.9050 -9.9050 -6.3144 -6.3144 -1.3679 -1.3679 -0.8100 -0.8100 -0.7760 -0.7760 -0.6768 -0.6768 -0.4416 -0.4416 1.0515 1.0515 1.9081 1.9081 2.4533 2.4533 2.4675 2.4675 2.5668 2.5668 2.5671 2.5671 2.7925 2.7925 3.7618 3.7618 3.7848 3.7848 3.9689 3.9689 3.9882 3.9882 4.0720 4.0720 5.1229 5.1229 5.8978 5.8978 7.3198 7.3198 7.5202 7.5202 7.9298 7.9298 7.9858 7.9858 9.0707 9.0707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2119 ( 16046 PWs) bands (ev): -38.9943 -38.9943 -38.9652 -38.9652 -13.9640 -13.9640 -12.4895 -12.4890 -12.0082 -11.9790 -11.8971 -11.8789 -11.8307 -11.8156 -11.7100 -11.7083 -9.4542 -9.4541 -6.6665 -6.6661 -1.9551 -1.6915 -1.5210 -1.3414 -0.9591 -0.8264 0.1603 0.2629 0.4440 0.6191 0.8261 0.8899 1.9598 1.9631 2.0698 2.0734 2.1881 2.1918 2.9058 2.9135 2.9922 3.0046 3.0070 3.0095 3.6450 3.7043 3.9018 3.9023 3.9351 3.9446 3.9756 3.9917 4.0211 4.0329 4.7590 4.7771 5.9374 6.0919 6.4026 6.6595 6.6866 6.6971 8.0809 8.4160 8.7816 8.8480 8.9111 8.9428 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 0.4237 ( 16076 PWs) bands (ev): -38.9853 -38.9853 -38.9742 -38.9742 -13.6215 -13.6214 -13.0942 -13.0940 -12.0239 -11.9937 -11.9822 -11.9562 -11.7306 -11.7249 -11.6831 -11.6829 -8.5249 -8.5248 -7.5117 -7.5115 -2.3318 -2.2424 -1.9392 -1.8724 -0.3752 -0.3055 0.2373 0.3090 1.1026 1.1302 1.2796 1.3348 1.8744 1.8810 2.1885 2.1901 2.4792 2.4846 2.9167 2.9285 3.2630 3.2692 3.2791 3.2908 3.5988 3.7438 3.8035 3.8156 3.9500 3.9764 4.1268 4.1296 4.1361 4.1407 4.2340 4.2484 4.9047 4.9654 5.4977 5.5259 7.2147 7.3605 7.9365 8.1561 8.8136 8.8720 9.2660 9.2942 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 0.9135 0.1082 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): -38.9977 -38.9977 -38.9618 -38.9618 -13.9613 -13.9613 -12.2929 -12.2924 -12.1094 -12.0925 -12.0266 -12.0130 -11.7790 -11.7786 -11.7434 -11.7385 -9.4970 -9.4969 -6.6105 -6.6103 -1.7379 -1.3769 -1.1643 -1.0625 -1.0352 -0.8205 -0.2149 -0.0507 -0.0033 0.0499 1.2517 1.5032 1.9484 1.9548 2.1714 2.1770 2.2335 2.2403 2.6466 2.6520 2.7216 2.7332 3.2459 3.2562 3.5130 3.5210 3.5814 3.5834 3.8919 3.8928 3.9822 3.9834 4.0638 4.0645 4.8541 4.8645 6.0948 6.4163 6.6544 6.9841 7.0019 7.1643 8.0904 8.1480 8.2401 8.3637 8.8633 9.2000 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 0.9977 0.9951 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 0.2119 ( 16048 PWs) bands (ev): -38.9943 -38.9943 -38.9652 -38.9652 -13.8507 -13.8502 -12.5461 -12.5380 -12.1183 -12.1037 -11.9762 -11.9644 -11.8669 -11.8584 -11.6944 -11.6943 -9.1595 -9.1550 -6.8954 -6.8870 -1.8580 -1.7754 -1.2858 -1.0952 -0.9618 -0.8372 -0.2430 -0.0715 0.5436 0.6869 1.1747 1.4210 2.0289 2.0371 2.1573 2.1612 2.2283 2.2310 2.6208 2.6256 2.8957 2.8982 3.4280 3.4368 3.4461 3.4547 3.7558 3.7636 3.8531 3.8634 3.9536 3.9660 4.0367 4.0428 4.6386 4.6575 5.6977 5.8933 6.5315 6.7561 7.1407 7.2768 7.8209 8.0709 8.5232 8.8360 8.9149 9.0318 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 0.4237 ( 16078 PWs) bands (ev): -38.9853 -38.9853 -38.9742 -38.9742 -13.5325 -13.5308 -13.0560 -13.0519 -12.0940 -12.0768 -11.9970 -11.9819 -11.8326 -11.8246 -11.7211 -11.7182 -8.4114 -8.4019 -7.5813 -7.5691 -2.1048 -2.0440 -1.6578 -1.5906 -0.5480 -0.3635 0.1081 0.2030 0.7250 0.8612 1.1446 1.2801 2.0671 2.0749 2.2135 2.2157 2.5014 2.5096 2.6967 2.7087 3.1332 3.1414 3.3922 3.4006 3.4735 3.5162 3.7529 3.7773 3.9893 3.9914 4.0098 4.0121 4.1263 4.1270 4.2844 4.3078 5.0984 5.3513 5.9403 6.1653 7.2284 7.5253 7.8796 8.2037 8.6289 8.7341 9.1123 9.1449 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 ( 16081 PWs) bands (ev): -38.9977 -38.9977 -38.9618 -38.9618 -13.6502 -13.6502 -12.8653 -12.8652 -12.1434 -12.1381 -11.9590 -11.9566 -11.8018 -11.8015 -11.7640 -11.7604 -8.7571 -8.7570 -7.2543 -7.2541 -1.8551 -1.7046 -1.2595 -1.1533 -1.0301 -0.9874 0.2812 0.4933 0.6293 0.6380 1.1705 1.3760 1.9353 1.9377 2.2904 2.2920 2.5593 2.5947 2.6909 2.6915 2.8798 2.8826 3.1071 3.1094 3.4907 3.4933 3.6595 3.6647 3.9193 3.9264 3.9550 3.9595 4.0732 4.0742 4.3287 4.3424 5.5851 5.6205 6.5323 6.5371 6.9295 7.0394 8.2183 8.2387 8.4718 8.6317 8.9890 9.2240 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 0.2119 ( 16069 PWs) bands (ev): -38.9942 -38.9942 -38.9652 -38.9652 -13.5630 -13.5613 -12.8810 -12.8764 -12.1195 -12.1093 -12.0893 -12.0836 -11.8721 -11.8649 -11.7468 -11.7445 -8.5876 -8.5788 -7.3810 -7.3717 -1.7835 -1.5809 -1.4703 -1.2343 -0.5591 -0.5413 -0.2104 -0.0961 0.6237 0.7981 0.9802 1.1418 2.0665 2.0680 2.2963 2.2997 2.6222 2.6398 2.7479 2.7542 2.8733 2.8826 3.2277 3.2452 3.4831 3.4877 3.6396 3.6435 3.7874 3.8118 4.0001 4.0027 4.0604 4.0648 4.2221 4.2346 5.7111 5.9952 6.3656 6.7326 7.2464 7.4028 7.8309 7.9779 8.3644 8.8172 8.9569 9.0282 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 0.4237 ( 16059 PWs) bands (ev): -38.9853 -38.9853 -38.9742 -38.9742 -13.3241 -13.3217 -13.0317 -13.0286 -12.1968 -12.1886 -12.0686 -12.0577 -11.9546 -11.9484 -11.8169 -11.8131 -8.1740 -8.1660 -7.7179 -7.7097 -1.7212 -1.4691 -1.2456 -0.9440 -0.8045 -0.5723 -0.1072 0.0255 0.3241 0.5215 0.7135 0.7520 2.1016 2.1114 2.2326 2.2439 2.6056 2.6131 2.6655 2.6742 3.1867 3.1958 3.4161 3.4326 3.5016 3.5063 3.7589 3.7638 3.8024 3.8087 3.8667 3.8716 4.0454 4.0481 4.1216 4.1255 5.8605 6.2671 6.6210 7.0517 7.1453 7.5229 7.8476 8.0132 8.2730 8.5753 8.7554 8.8677 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 ( 16041 PWs) bands (ev): -38.9977 -38.9977 -38.9618 -38.9618 -13.7361 -13.7360 -12.7106 -12.7093 -12.1816 -12.1718 -11.9953 -11.9947 -11.8110 -11.7997 -11.7067 -11.7063 -8.9214 -8.9209 -7.1062 -7.1058 -1.8478 -1.5236 -1.3816 -1.1508 -1.0014 -0.9074 0.1449 0.2047 0.5292 0.6330 1.2254 1.4859 2.0206 2.0376 2.1020 2.1088 2.3860 2.4081 2.6417 2.6460 3.0838 3.0884 3.1641 3.1707 3.4060 3.4063 3.7462 3.7469 3.7907 3.7986 3.9517 3.9669 4.0688 4.0792 4.4767 4.4945 5.8626 6.1028 6.1814 6.6207 6.7777 6.8447 8.0634 8.4387 8.6177 8.7381 8.7884 9.2302 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 0.2119 ( 16040 PWs) bands (ev): -38.9942 -38.9942 -38.9652 -38.9652 -13.6416 -13.6403 -12.7693 -12.7639 -12.1366 -12.1269 -12.1098 -12.0928 -11.8706 -11.8576 -11.7133 -11.7103 -8.7149 -8.7067 -7.2684 -7.2589 -1.7690 -1.6421 -1.4521 -1.1877 -0.6725 -0.3632 -0.3537 -0.2373 0.6186 0.7819 1.0432 1.2759 2.0262 2.0356 2.2520 2.2568 2.4576 2.4753 2.7587 2.7614 2.9360 2.9423 3.2563 3.2673 3.4514 3.4542 3.7493 3.7549 3.8124 3.8272 3.9421 3.9493 4.0540 4.0596 4.4039 4.4172 5.5304 5.7965 6.4148 6.8777 7.2306 7.5101 7.7144 7.9397 8.4419 8.8173 8.9611 9.0274 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 0.4237 ( 16071 PWs) bands (ev): -38.9853 -38.9853 -38.9742 -38.9742 -13.3781 -13.3754 -13.0251 -13.0209 -12.1641 -12.1502 -12.0450 -12.0324 -11.9532 -11.9482 -11.8027 -11.7962 -8.2254 -8.2152 -7.6844 -7.6734 -1.8203 -1.6283 -1.3245 -1.0959 -0.7817 -0.5000 -0.0721 0.0848 0.4475 0.5621 0.8201 0.8882 2.1565 2.1689 2.2680 2.2780 2.5223 2.5277 2.6423 2.6443 3.1953 3.2068 3.3619 3.3650 3.5620 3.5749 3.6732 3.6816 3.7727 3.7793 3.9365 3.9368 4.0587 4.0625 4.2056 4.2095 5.6512 5.9801 6.6111 6.9727 7.1666 7.5949 7.7564 8.1025 8.3509 8.5305 8.8382 8.9354 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): -38.9977 -38.9977 -38.9618 -38.9618 -13.4474 -13.4467 -13.0958 -13.0943 -12.2541 -12.2501 -11.9093 -11.9021 -11.8551 -11.8450 -11.7031 -11.7028 -8.3515 -8.3495 -7.6490 -7.6469 -1.7674 -1.7049 -1.3945 -1.1102 -1.1099 -0.9406 0.4180 0.6640 0.6834 0.8091 0.9989 1.0303 1.9828 1.9850 2.2292 2.2306 2.7502 2.7691 2.8933 2.8954 3.0585 3.0703 3.1026 3.1166 3.3639 3.3711 3.7970 3.7977 3.8100 3.8299 4.0677 4.0820 4.1347 4.1525 4.1910 4.2116 5.3423 5.4873 5.9343 6.4541 6.5504 6.7406 8.1843 8.6300 8.7021 8.8548 9.0856 9.1775 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 = 0.2000 0.5774 0.2119 ( 16038 PWs) bands (ev): -38.9942 -38.9942 -38.9652 -38.9652 -13.3830 -13.3797 -13.0644 -13.0620 -12.2060 -12.2015 -12.0644 -12.0526 -11.8705 -11.8635 -11.7481 -11.7457 -8.2792 -8.2655 -7.6663 -7.6604 -1.7018 -1.6037 -1.4495 -1.3055 -0.6162 -0.4680 -0.0072 0.2504 0.5246 0.7262 0.8489 0.9026 1.8727 1.8756 2.3534 2.3573 2.8493 2.8521 2.9109 2.9350 2.9550 2.9625 3.1529 3.1699 3.4213 3.4240 3.6070 3.6173 3.8159 3.8266 3.9746 3.9830 4.0896 4.0977 4.3217 4.3230 5.6728 5.8743 6.0438 6.4231 7.1406 7.2126 7.9679 8.2886 8.5552 8.8127 8.9290 9.0071 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 0.4237 ( 16062 PWs) bands (ev): -38.9853 -38.9853 -38.9742 -38.9742 -13.2163 -13.2131 -13.0651 -13.0636 -12.1875 -12.1755 -12.0732 -12.0612 -12.0360 -12.0220 -11.8766 -11.8729 -8.0525 -8.0427 -7.7945 -7.7916 -1.5229 -1.3135 -1.0959 -0.9399 -0.7489 -0.6510 -0.2211 -0.0749 0.2286 0.4576 0.6448 0.7521 1.9753 1.9846 2.1971 2.2050 2.6612 2.6638 2.7667 2.7750 3.1897 3.2025 3.3988 3.4031 3.5967 3.6072 3.6399 3.6441 3.7721 3.7773 3.8603 3.8652 3.9846 3.9857 4.0741 4.0808 6.2550 6.5226 6.9031 7.1065 7.3767 7.5495 7.7994 7.9434 8.0604 8.4341 8.5645 8.7272 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 4.9367 ev ! total energy = -269.71537415 Ry Harris-Foulkes estimate = -269.71537415 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -77.05371455 Ry hartree contribution = 66.68620459 Ry xc contribution = -60.30235678 Ry ewald contribution = -199.04549494 Ry smearing contrib. (-TS) = -0.00001248 Ry convergence has been achieved in 15 iterations Writing output data file LiIO3.save init_run : 9.89s CPU 21.19s WALL ( 1 calls) electrons : 161.40s CPU 165.92s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 5.42s WALL ( 1 calls) potinit : 0.42s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 138.72s CPU 141.07s WALL ( 15 calls) sum_band : 20.13s CPU 20.50s WALL ( 15 calls) v_of_rho : 0.37s CPU 1.22s WALL ( 16 calls) v_h : 0.03s CPU 0.04s WALL ( 16 calls) v_xc : 0.34s CPU 0.86s WALL ( 16 calls) newd : 1.48s CPU 1.80s WALL ( 16 calls) mix_rho : 0.44s CPU 1.27s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.53s WALL ( 465 calls) cegterg : 134.63s CPU 136.82s WALL ( 225 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.47s WALL ( 225 calls) addusdens : 0.63s CPU 0.63s WALL ( 15 calls) Called by *egterg: h_psi : 86.69s CPU 87.96s WALL ( 853 calls) s_psi : 5.45s CPU 5.48s WALL ( 853 calls) g_psi : 0.23s CPU 0.25s WALL ( 613 calls) cdiaghg : 20.02s CPU 19.92s WALL ( 838 calls) cegterg:over : 10.37s CPU 10.21s WALL ( 613 calls) cegterg:upda : 4.12s CPU 4.32s WALL ( 613 calls) cegterg:last : 2.09s CPU 2.18s WALL ( 225 calls) Called by h_psi: h_psi:vloc : 72.69s CPU 73.12s WALL ( 853 calls) h_psi:vnl : 13.67s CPU 14.45s WALL ( 853 calls) add_vuspsi : 5.04s CPU 5.36s WALL ( 853 calls) General routines calbec : 11.79s CPU 12.20s WALL ( 1078 calls) fft : 0.63s CPU 1.73s WALL ( 300 calls) fftw : 81.15s CPU 81.19s WALL ( 188468 calls) Parallel routines fft_scatter : 37.76s CPU 37.68s WALL ( 188768 calls) PWSCF : 3m 0.58s CPU 3m41.11s WALL This run was terminated on: 6:26: 5 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=