Program PWSCF v.5.1.1 starts on 2Dec2015 at 1:15: 6 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 2659 2659 379 Max 64 64 18 2664 2664 384 Sum 3049 3049 847 127719 127719 18279 bravais-lattice index = 14 lattice parameter (alat) = 10.3585 a.u. unit-cell volume = 908.0131 (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)= 10.358533 celldm(2)= 1.000000 celldm(3)= 0.943337 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 0.943337 ) 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 1.060067 ) 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 ) ( -0.4716683 ) 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 ) ( -0.4716683 ) 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 ) ( -0.4716683 ) 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 0.2120134), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4240268), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2120134), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4240268), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2120134), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4240268), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2120134), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4240268), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2120134), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4240268), 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: 127719 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 688, 68) NL pseudopotentials 0.76 Mb ( 344, 144) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2661) G-vector shells 0.01 Mb ( 1268) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 688, 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 40.1 secs per-process dynamical memory: 42.3 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 53.9 secs total energy = -269.13366994 Ry Harris-Foulkes estimate = -270.96439251 Ry estimated scf accuracy < 4.19220565 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-03, avg # of iterations = 2.4 total cpu time spent up to now is 63.5 secs total energy = -269.53507047 Ry Harris-Foulkes estimate = -269.66558818 Ry estimated scf accuracy < 0.28572147 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 3.8 total cpu time spent up to now is 80.5 secs total energy = -269.84578255 Ry Harris-Foulkes estimate = -269.95580776 Ry estimated scf accuracy < 0.32229377 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 88.4 secs total energy = -269.84253335 Ry Harris-Foulkes estimate = -269.86862917 Ry estimated scf accuracy < 0.07821022 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 101.4 secs total energy = -269.88442714 Ry Harris-Foulkes estimate = -269.88667697 Ry estimated scf accuracy < 0.02479816 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 110.0 secs total energy = -269.87313218 Ry Harris-Foulkes estimate = -269.88475634 Ry estimated scf accuracy < 0.02267481 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-05, avg # of iterations = 3.7 total cpu time spent up to now is 122.4 secs total energy = -269.87801247 Ry Harris-Foulkes estimate = -269.87830903 Ry estimated scf accuracy < 0.00064431 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.3 total cpu time spent up to now is 134.4 secs total energy = -269.87834204 Ry Harris-Foulkes estimate = -269.87839476 Ry estimated scf accuracy < 0.00032404 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-07, avg # of iterations = 4.1 total cpu time spent up to now is 146.5 secs total energy = -269.87824465 Ry Harris-Foulkes estimate = -269.87853522 Ry estimated scf accuracy < 0.00072575 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-07, avg # of iterations = 3.2 total cpu time spent up to now is 156.2 secs total energy = -269.87828181 Ry Harris-Foulkes estimate = -269.87831413 Ry estimated scf accuracy < 0.00009139 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 3.0 total cpu time spent up to now is 170.5 secs total energy = -269.87833120 Ry Harris-Foulkes estimate = -269.87833723 Ry estimated scf accuracy < 0.00001339 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 2.9 total cpu time spent up to now is 180.6 secs total energy = -269.87833420 Ry Harris-Foulkes estimate = -269.87833373 Ry estimated scf accuracy < 0.00000168 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 2.3 total cpu time spent up to now is 189.5 secs total energy = -269.87833342 Ry Harris-Foulkes estimate = -269.87833434 Ry estimated scf accuracy < 0.00000266 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 1.3 total cpu time spent up to now is 197.6 secs total energy = -269.87833328 Ry Harris-Foulkes estimate = -269.87833356 Ry estimated scf accuracy < 0.00000065 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 210.2 secs total energy = -269.87833357 Ry Harris-Foulkes estimate = -269.87833363 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 3.0 total cpu time spent up to now is 223.5 secs total energy = -269.87833360 Ry Harris-Foulkes estimate = -269.87833361 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 1.3 total cpu time spent up to now is 231.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15955 PWs) bands (ev): -38.5734 -38.5734 -38.5345 -38.5345 -16.2270 -16.2270 -15.7007 -15.7007 -13.1977 -13.1977 -13.1330 -13.1330 -13.1276 -13.1276 -13.0556 -13.0556 -6.9554 -6.9554 -5.8348 -5.8348 -1.2983 -1.2983 -1.1826 -1.1826 -0.9049 -0.9049 -0.7227 -0.7227 -0.6566 -0.6566 -0.6308 -0.6308 1.8585 1.8585 1.8694 1.8694 2.2059 2.2059 2.2173 2.2173 2.5376 2.5376 2.9082 2.9082 3.0532 3.0532 3.0720 3.0720 3.4065 3.4065 3.4215 3.4215 3.7957 3.7957 3.9260 3.9260 8.5084 8.5084 8.8494 8.8494 8.9524 8.9524 9.6074 9.6074 9.9436 9.9436 10.3739 10.3739 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 ( 16033 PWs) bands (ev): -38.5698 -38.5698 -38.5383 -38.5383 -16.1797 -16.1797 -15.7542 -15.7542 -13.2229 -13.1713 -13.1576 -13.1500 -13.1045 -13.0925 -13.0890 -13.0299 -6.8548 -6.8547 -5.9477 -5.9475 -1.6453 -1.5074 -1.2895 -1.0874 -1.0484 -1.0450 -0.7834 -0.7752 -0.6179 -0.5316 -0.4780 -0.3384 1.7704 1.7760 2.0389 2.0549 2.1449 2.1484 2.3983 2.4101 2.6076 2.6091 3.0113 3.0141 3.0393 3.0603 3.1577 3.1725 3.4140 3.4301 3.4404 3.4525 3.7498 3.7503 3.9241 3.9287 7.9829 8.4133 8.7504 8.9732 8.9909 9.1966 9.3242 9.4625 9.8499 10.0888 10.1174 10.1878 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 ( 16076 PWs) bands (ev): -38.5600 -38.5600 -38.5480 -38.5480 -16.0531 -16.0530 -15.8907 -15.8907 -13.2252 -13.2056 -13.1493 -13.1275 -13.1187 -13.0982 -13.0497 -13.0268 -6.5848 -6.5847 -6.2381 -6.2379 -1.8409 -1.7840 -1.4873 -1.4107 -1.0340 -1.0147 -0.8563 -0.8425 -0.4869 -0.4262 -0.3262 -0.2548 1.8836 1.8978 1.9718 1.9945 2.3931 2.3980 2.4758 2.4859 2.8103 2.8124 3.0337 3.0338 3.1565 3.1762 3.3250 3.3359 3.3476 3.3641 3.4472 3.4572 3.7674 3.7732 3.8821 3.8894 7.7872 8.1552 8.2205 8.6063 9.1994 9.2701 9.3439 9.6696 9.7831 9.7881 9.8226 10.0864 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 ( 16015 PWs) bands (ev): -38.5734 -38.5734 -38.5345 -38.5345 -16.1726 -16.1692 -15.7263 -15.7236 -13.2771 -13.2736 -13.2323 -13.2310 -13.0710 -13.0694 -13.0338 -13.0324 -6.8014 -6.7912 -5.8439 -5.8403 -1.4772 -1.3845 -1.2586 -1.1751 -1.0148 -0.9021 -0.8112 -0.7995 -0.5621 -0.5169 -0.3569 -0.3453 1.7399 1.7415 1.7798 1.7823 2.2998 2.3037 2.4257 2.4462 2.6605 2.6747 2.7159 2.7353 2.8734 2.8811 3.0235 3.0285 3.1416 3.1484 3.4024 3.4049 3.8822 3.8967 3.9306 3.9470 8.3122 8.4400 8.6923 8.7702 9.2010 9.3101 9.5989 9.7101 9.8590 9.8715 10.4744 10.6297 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 ( 16018 PWs) bands (ev): -38.5697 -38.5697 -38.5383 -38.5383 -16.1309 -16.1279 -15.7695 -15.7675 -13.2779 -13.2637 -13.2111 -13.1978 -13.1065 -13.0933 -13.0423 -13.0295 -6.7171 -6.7085 -5.9443 -5.9401 -1.6730 -1.5541 -1.2699 -1.1572 -1.0454 -0.9583 -0.7614 -0.7129 -0.5663 -0.4913 -0.3661 -0.3036 1.7184 1.7285 1.9406 1.9507 2.2125 2.2224 2.4239 2.4334 2.7132 2.7295 2.8059 2.8099 2.8961 2.9049 3.0827 3.0847 3.2496 3.2529 3.4215 3.4240 3.8665 3.8757 3.9009 3.9067 7.9520 8.2588 8.8913 9.0098 9.2023 9.3512 9.4111 9.5647 9.8344 10.0279 10.2808 10.3863 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 ( 16038 PWs) bands (ev): -38.5600 -38.5600 -38.5480 -38.5480 -16.0205 -16.0187 -15.8817 -15.8816 -13.2542 -13.2412 -13.1802 -13.1599 -13.1358 -13.1336 -13.0641 -13.0556 -6.4905 -6.4849 -6.1966 -6.1918 -1.7871 -1.7234 -1.4242 -1.3529 -1.0004 -0.9762 -0.7569 -0.7361 -0.4893 -0.4575 -0.2996 -0.2669 1.8527 1.8557 2.0259 2.0311 2.1807 2.1887 2.3453 2.3530 2.8144 2.8206 2.8974 2.9072 3.0544 3.0650 3.2580 3.2608 3.3181 3.3271 3.3918 3.3970 3.7934 3.8014 3.8446 3.8555 7.9223 8.1802 8.4672 8.7363 9.2698 9.3840 9.6562 9.7687 9.8418 9.9328 10.0223 10.0536 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): -38.5734 -38.5734 -38.5345 -38.5345 -16.0457 -16.0416 -15.8032 -15.7995 -13.3827 -13.3821 -13.2896 -13.2894 -13.0964 -13.0959 -12.9956 -12.9950 -6.4631 -6.4520 -5.9443 -5.9375 -1.5283 -1.4716 -1.3523 -1.3224 -1.0654 -0.9968 -0.8713 -0.8235 -0.3681 -0.2949 -0.0658 -0.0012 1.6506 1.6568 1.8000 1.8074 2.1154 2.1199 2.2034 2.2123 2.3563 2.3705 2.8453 2.8491 2.9413 2.9534 2.9931 3.0015 3.3245 3.3332 3.4843 3.4930 3.7343 3.7632 3.8796 3.9049 8.0981 8.1539 8.5075 8.5759 9.3176 9.4156 9.6464 9.7041 10.2249 10.4140 10.6001 10.8036 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 ( 16037 PWs) bands (ev): -38.5697 -38.5697 -38.5383 -38.5383 -16.0197 -16.0162 -15.8228 -15.8200 -13.3676 -13.3602 -13.2695 -13.2611 -13.1288 -13.1221 -13.0227 -13.0179 -6.4235 -6.4143 -6.0034 -5.9973 -1.6178 -1.4540 -1.3358 -1.2566 -1.1027 -0.9411 -0.8034 -0.7467 -0.4428 -0.3401 -0.1842 -0.0978 1.7230 1.7274 1.8188 1.8277 2.1060 2.1120 2.3320 2.3348 2.3691 2.3745 2.7890 2.7962 2.9115 2.9182 3.0747 3.0841 3.3354 3.3443 3.4505 3.4608 3.7077 3.7346 3.8352 3.8589 8.0897 8.2815 8.6640 8.7907 9.2406 9.4512 9.5549 9.6592 10.2339 10.3994 10.5098 10.6771 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 ( 16031 PWs) bands (ev): -38.5600 -38.5600 -38.5480 -38.5480 -15.9538 -15.9520 -15.8778 -15.8771 -13.3169 -13.3028 -13.2532 -13.2247 -13.1718 -13.1461 -13.0913 -13.0804 -6.3090 -6.3043 -6.1484 -6.1445 -1.6161 -1.5238 -1.3298 -1.2679 -1.0009 -0.8597 -0.6940 -0.6146 -0.5133 -0.4466 -0.3854 -0.2954 1.7889 1.7966 1.8823 1.8908 2.1104 2.1183 2.3220 2.3301 2.5798 2.5936 2.7035 2.7148 2.9659 2.9697 3.1843 3.1874 3.3019 3.3100 3.3623 3.3658 3.6893 3.7034 3.7432 3.7503 8.3216 8.5068 8.7724 8.9251 9.2244 9.3565 9.5995 9.6615 10.2663 10.3205 10.3628 10.4270 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 ( 16013 PWs) bands (ev): -38.5734 -38.5734 -38.5345 -38.5345 -16.0775 -16.0725 -15.7817 -15.7773 -13.3976 -13.3922 -13.2452 -13.2339 -13.0620 -13.0563 -13.0428 -13.0393 -6.5457 -6.5318 -5.9067 -5.8994 -1.5888 -1.5214 -1.3456 -1.1951 -0.9687 -0.9227 -0.8452 -0.7811 -0.5782 -0.3922 -0.1114 -0.0506 1.6561 1.6610 1.7503 1.7512 2.1904 2.1963 2.3145 2.3212 2.5504 2.5630 2.6847 2.6944 2.9269 2.9393 3.1338 3.1558 3.1920 3.1975 3.3560 3.3624 3.7790 3.7971 3.9238 3.9531 8.0418 8.1292 8.5817 8.7304 9.2316 9.3808 9.7164 9.8100 10.0740 10.2298 10.6233 10.8064 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 ( 16007 PWs) bands (ev): -38.5697 -38.5697 -38.5383 -38.5383 -16.0472 -16.0429 -15.8071 -15.8038 -13.3707 -13.3652 -13.2338 -13.2249 -13.0932 -13.0921 -13.0561 -13.0523 -6.4935 -6.4821 -5.9776 -5.9708 -1.6651 -1.5521 -1.2700 -1.2095 -1.0282 -0.9324 -0.7731 -0.6832 -0.5841 -0.4262 -0.2148 -0.1288 1.7385 1.7459 1.8078 1.8124 2.1225 2.1295 2.3875 2.3980 2.5708 2.5827 2.6954 2.7007 2.9542 2.9650 3.0472 3.0570 3.2989 3.3027 3.3681 3.3739 3.7370 3.7488 3.8990 3.9168 7.9767 8.1650 8.8163 9.0148 9.1527 9.3436 9.6065 9.7298 10.1055 10.2097 10.5098 10.6383 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 ( 16035 PWs) bands (ev): -38.5600 -38.5600 -38.5480 -38.5480 -15.9691 -15.9668 -15.8765 -15.8759 -13.3052 -13.2980 -13.2235 -13.2109 -13.1540 -13.1422 -13.0955 -13.0891 -6.3484 -6.3419 -6.1520 -6.1468 -1.6784 -1.6015 -1.3209 -1.2588 -0.9819 -0.9451 -0.6629 -0.5977 -0.5299 -0.4731 -0.3757 -0.2870 1.8569 1.8649 1.9881 1.9967 2.0230 2.0289 2.2728 2.2804 2.6887 2.6969 2.7672 2.7751 3.0391 3.0473 3.1465 3.1522 3.2678 3.2707 3.3275 3.3310 3.6880 3.6977 3.7963 3.8039 8.2042 8.3888 8.8015 8.9835 9.2053 9.3133 9.6194 9.7120 10.1652 10.1841 10.3103 10.3508 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 ( 16044 PWs) bands (ev): -38.5734 -38.5734 -38.5345 -38.5345 -15.9727 -15.9696 -15.8594 -15.8565 -13.4662 -13.4623 -13.2232 -13.2076 -13.0989 -13.0960 -13.0360 -13.0316 -6.2844 -6.2768 -6.0436 -6.0380 -1.6454 -1.6075 -1.3806 -1.0822 -1.0369 -0.8872 -0.8716 -0.8271 -0.5024 -0.2103 -0.0997 -0.0034 1.6245 1.6257 1.7800 1.7876 2.0022 2.0089 2.2375 2.2409 2.4938 2.5144 2.7720 2.7883 2.8458 2.8564 3.1737 3.1808 3.3467 3.3517 3.3940 3.3989 3.7615 3.7899 3.8348 3.8464 7.8574 7.8915 8.5838 8.7630 9.1568 9.1741 9.7428 9.7917 10.5011 10.6655 10.7407 10.7932 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 ( 16013 PWs) bands (ev): -38.5697 -38.5697 -38.5383 -38.5383 -15.9577 -15.9552 -15.8657 -15.8634 -13.4321 -13.4282 -13.2189 -13.2055 -13.1250 -13.1200 -13.0654 -13.0568 -6.2754 -6.2692 -6.0721 -6.0674 -1.6158 -1.5523 -1.3210 -1.1309 -1.0604 -0.8801 -0.8292 -0.8069 -0.5412 -0.2851 -0.1593 -0.0737 1.6493 1.6517 1.9116 1.9213 2.0887 2.0934 2.1733 2.1875 2.5065 2.5190 2.7332 2.7456 2.8818 2.8899 3.1797 3.1875 3.3023 3.3048 3.3840 3.3886 3.6068 3.6121 3.8756 3.8871 8.0426 8.1326 8.7183 8.8810 9.2124 9.2800 9.6226 9.6971 10.4226 10.5387 10.6982 10.7190 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 ( 16027 PWs) bands (ev): -38.5600 -38.5600 -38.5480 -38.5480 -15.9222 -15.9210 -15.8866 -15.8859 -13.3456 -13.3411 -13.2322 -13.2204 -13.1820 -13.1636 -13.1134 -13.1027 -6.2305 -6.2277 -6.1480 -6.1459 -1.5269 -1.4721 -1.2300 -1.1685 -1.0976 -0.9088 -0.8086 -0.7722 -0.5034 -0.3552 -0.3197 -0.2348 1.7319 1.7375 1.8861 1.8934 2.2019 2.2174 2.3914 2.4001 2.5163 2.5210 2.6527 2.6651 2.9584 2.9661 3.0982 3.1027 3.2041 3.2084 3.2903 3.2930 3.6100 3.6116 3.7741 3.7808 8.4962 8.6084 8.9738 9.0356 9.2220 9.3418 9.4805 9.5396 10.3519 10.4057 10.4930 10.5261 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 4.6543 ev ! total energy = -269.87833360 Ry Harris-Foulkes estimate = -269.87833360 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.94629283 Ry hartree contribution = 78.30697337 Ry xc contribution = -61.46297539 Ry ewald contribution = -185.77603874 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file LiIO3.save init_run : 6.65s CPU 18.40s WALL ( 1 calls) electrons : 185.57s CPU 191.92s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 4.48s WALL ( 1 calls) potinit : 0.57s CPU 1.91s WALL ( 1 calls) Called by electrons: c_bands : 160.55s CPU 163.21s WALL ( 17 calls) sum_band : 22.49s CPU 23.57s WALL ( 17 calls) v_of_rho : 0.49s CPU 1.39s WALL ( 18 calls) v_h : 0.04s CPU 0.04s WALL ( 18 calls) v_xc : 0.45s CPU 0.87s WALL ( 18 calls) newd : 1.79s CPU 1.96s WALL ( 18 calls) mix_rho : 0.31s CPU 1.72s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.53s WALL ( 525 calls) cegterg : 155.85s CPU 158.31s WALL ( 255 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.52s WALL ( 255 calls) addusdens : 0.75s CPU 0.75s WALL ( 17 calls) Called by *egterg: h_psi : 99.26s CPU 100.60s WALL ( 963 calls) s_psi : 6.30s CPU 6.31s WALL ( 963 calls) g_psi : 0.29s CPU 0.28s WALL ( 693 calls) cdiaghg : 23.25s CPU 23.35s WALL ( 948 calls) cegterg:over : 12.24s CPU 12.09s WALL ( 693 calls) cegterg:upda : 4.76s CPU 5.04s WALL ( 693 calls) cegterg:last : 2.38s CPU 2.47s WALL ( 255 calls) Called by h_psi: h_psi:vloc : 83.03s CPU 83.50s WALL ( 963 calls) h_psi:vnl : 15.86s CPU 16.64s WALL ( 963 calls) add_vuspsi : 5.75s CPU 6.09s WALL ( 963 calls) General routines calbec : 13.74s CPU 14.02s WALL ( 1218 calls) fft : 0.81s CPU 1.71s WALL ( 338 calls) fftw : 92.30s CPU 92.39s WALL ( 217640 calls) Parallel routines fft_scatter : 42.99s CPU 42.98s WALL ( 217978 calls) PWSCF : 3m21.13s CPU 4m 6.84s WALL This run was terminated on: 1:19:12 2Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=