Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:59 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 50 14 1428 1428 216 Max 51 51 15 1432 1432 220 Sum 1813 1813 511 51445 51445 7799 bravais-lattice index = 14 lattice parameter (alat) = 8.0174 a.u. unit-cell volume = 364.4100 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.017428 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 51445 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 362, 18) NL pseudopotentials 0.13 Mb ( 181, 48) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1429) G-vector shells 0.00 Mb ( 392) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 362, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 48, 2, 18) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 9.99531, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.87E-05, avg # of iterations = 3.3 total cpu time spent up to now is 7.4 secs total energy = -48.42042837 Ry Harris-Foulkes estimate = -48.42083998 Ry estimated scf accuracy < 0.00467608 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 9.3 secs total energy = -48.42120633 Ry Harris-Foulkes estimate = -48.42114202 Ry estimated scf accuracy < 0.00033993 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-06, avg # of iterations = 2.7 total cpu time spent up to now is 11.4 secs total energy = -48.42130149 Ry Harris-Foulkes estimate = -48.42127043 Ry estimated scf accuracy < 0.00004323 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 13.3 secs total energy = -48.42130692 Ry Harris-Foulkes estimate = -48.42130686 Ry estimated scf accuracy < 0.00000064 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-09, avg # of iterations = 2.8 total cpu time spent up to now is 15.5 secs total energy = -48.42130719 Ry Harris-Foulkes estimate = -48.42130721 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 1.9 total cpu time spent up to now is 17.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -42.7686 -42.7686 -9.0800 -9.0800 1.7901 1.7901 2.9170 2.9170 2.9170 2.9170 6.8567 6.8567 10.8704 10.8704 10.8704 10.8704 10.9127 10.9127 occupation numbers 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 k = 0.0000 0.0000 0.1750 ( 6411 PWs) bands (ev): -42.7686 -42.7686 -8.9901 -8.9901 1.4254 1.4254 2.4418 2.4418 2.8561 2.8561 7.4478 7.4478 10.3281 10.3281 10.5987 10.5987 10.6070 10.6070 occupation numbers 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 k = 0.0000 0.0000 0.3499 ( 6435 PWs) bands (ev): -42.7685 -42.7685 -8.7721 -8.7721 0.3785 0.3785 2.0966 2.0966 2.7319 2.7319 7.5341 7.5341 9.4728 9.4728 9.4823 9.4823 11.1615 11.1616 occupation numbers 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 k = 0.0000 0.0000 0.5249 ( 6436 PWs) bands (ev): -42.7684 -42.7684 -8.5777 -8.5777 -0.4042 -0.4042 1.9697 1.9697 2.6432 2.6432 7.2018 7.2018 8.8412 8.8412 8.8640 8.8640 12.3170 12.3170 occupation numbers 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 k = 0.0000 0.1650-0.0583 ( 6411 PWs) bands (ev): -42.7686 -42.7686 -8.9901 -8.9901 1.4254 1.4254 2.4418 2.4418 2.8561 2.8561 7.4478 7.4478 10.3281 10.3281 10.5987 10.5987 10.6069 10.6070 occupation numbers 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 k = 0.0000 0.1650 0.1166 ( 6407 PWs) bands (ev): -42.7686 -42.7686 -8.9593 -8.9593 1.4035 1.4035 2.3471 2.3471 2.6222 2.6222 7.8577 7.8577 9.8583 9.8583 9.8658 9.8658 11.0608 11.0608 occupation numbers 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 k = 0.0000 0.1650 0.2916 ( 6411 PWs) bands (ev): -42.7685 -42.7685 -8.7810 -8.7810 0.6760 0.6760 1.9031 1.9031 2.4312 2.4312 8.3370 8.3370 8.9931 8.9931 9.7721 9.7721 10.6410 10.6410 occupation numbers 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 k = 0.0000 0.1650 0.4666 ( 6424 PWs) bands (ev): -42.7684 -42.7684 -8.5718 -8.5718 -0.1469 -0.1469 1.6557 1.6557 2.2655 2.2655 7.9274 7.9274 8.6789 8.6789 9.7136 9.7136 11.2310 11.2310 occupation numbers 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 k = 0.0000 0.1650-0.5832 ( 6413 PWs) bands (ev): -42.7684 -42.7684 -8.5026 -8.5026 -0.3824 -0.3824 1.5112 1.5112 2.2976 2.2976 7.7696 7.7696 8.8384 8.8384 9.1837 9.1837 12.3901 12.3901 occupation numbers 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 k = 0.0000 0.1650-0.4082 ( 6438 PWs) bands (ev): -42.7684 -42.7684 -8.6387 -8.6387 0.1071 0.1071 1.5636 1.5636 2.5022 2.5022 8.0033 8.0033 9.1812 9.1812 9.3950 9.3950 11.0469 11.0469 occupation numbers 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 k = 0.0000 0.1650-0.2333 ( 6427 PWs) bands (ev): -42.7685 -42.7685 -8.8558 -8.8558 0.9237 0.9237 1.9667 1.9667 2.7118 2.7118 8.0610 8.0610 9.7583 9.7583 9.8928 9.8928 10.2272 10.2272 occupation numbers 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 k = 0.0000 0.3299-0.1166 ( 6435 PWs) bands (ev): -42.7685 -42.7685 -8.7721 -8.7721 0.3785 0.3785 2.0966 2.0966 2.7319 2.7319 7.5341 7.5341 9.4728 9.4728 9.4823 9.4823 11.1615 11.1616 occupation numbers 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 k = 0.0000 0.3299 0.0583 ( 6411 PWs) bands (ev): -42.7685 -42.7685 -8.7810 -8.7810 0.6760 0.6760 1.9031 1.9031 2.4312 2.4312 8.3370 8.3370 8.9931 8.9931 9.7721 9.7721 10.6410 10.6410 occupation numbers 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 k = 0.0000 0.3299 0.2333 ( 6422 PWs) bands (ev): -42.7684 -42.7684 -8.6593 -8.6593 0.4530 0.4530 1.5792 1.5792 2.0615 2.0615 7.8496 7.8496 8.6954 8.6954 10.2749 10.2749 11.7995 11.7995 occupation numbers 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 k = 0.0000 0.3299 0.4082 ( 6435 PWs) bands (ev): -42.7684 -42.7684 -8.4867 -8.4867 -0.0433 -0.0433 1.2473 1.2473 1.8108 1.8108 7.5466 7.5466 8.8202 8.8202 10.7806 10.7806 11.4188 11.4188 occupation numbers 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 k = 0.0000 0.3299-0.6415 ( 6439 PWs) bands (ev): -42.7683 -42.7683 -8.3973 -8.3973 -0.1696 -0.1696 0.7841 0.7841 1.8346 1.8346 7.5912 7.5912 9.8324 9.8324 10.4445 10.4445 11.2593 11.2593 occupation numbers 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 k = 0.0000 0.3299-0.4666 ( 6431 PWs) bands (ev): -42.7684 -42.7684 -8.4697 -8.4697 0.0205 0.0205 0.7507 0.7507 2.1430 2.1430 7.9076 7.9076 9.6294 9.6294 10.4042 10.4042 10.7816 10.7816 occupation numbers 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 k = 0.0000 0.3299-0.2916 ( 6438 PWs) bands (ev): -42.7684 -42.7684 -8.6387 -8.6387 0.1071 0.1071 1.5636 1.5636 2.5022 2.5022 8.0033 8.0033 9.1812 9.1812 9.3950 9.3950 11.0469 11.0469 occupation numbers 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 k = 0.0000 0.4949-0.1750 ( 6436 PWs) bands (ev): -42.7684 -42.7684 -8.5777 -8.5777 -0.4042 -0.4042 1.9697 1.9697 2.6432 2.6432 7.2018 7.2018 8.8412 8.8412 8.8640 8.8640 12.3170 12.3170 occupation numbers 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 k = 0.0000 0.4949-0.0000 ( 6424 PWs) bands (ev): -42.7684 -42.7684 -8.5718 -8.5718 -0.1469 -0.1469 1.6557 1.6557 2.2655 2.2655 7.9274 7.9274 8.6789 8.6789 9.7136 9.7136 11.2310 11.2310 occupation numbers 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 k = 0.0000 0.4949 0.1750 ( 6435 PWs) bands (ev): -42.7684 -42.7684 -8.4867 -8.4867 -0.0433 -0.0433 1.2473 1.2473 1.8108 1.8108 7.5466 7.5466 8.8202 8.8202 10.7806 10.7806 11.4188 11.4188 occupation numbers 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 k = 0.0000 0.4949 0.3499 ( 6418 PWs) bands (ev): -42.7683 -42.7683 -8.3814 -8.3814 -0.3415 -0.3415 1.1645 1.1645 1.6818 1.6818 7.0209 7.0209 8.0746 8.0746 12.4449 12.4449 13.0219 13.0219 occupation numbers 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 k = 0.0000 0.4949-0.6999 ( 6451 PWs) bands (ev): -42.7683 -42.7683 -8.3403 -8.3403 -0.3511 -0.3511 0.9457 0.9457 1.5833 1.5833 7.1728 7.1728 8.5655 8.5655 11.9478 11.9478 12.6535 12.6535 occupation numbers 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 k = 0.0000 0.4949-0.5249 ( 6439 PWs) bands (ev): -42.7683 -42.7683 -8.3973 -8.3973 -0.1696 -0.1696 0.7841 0.7841 1.8346 1.8346 7.5912 7.5912 9.8324 9.8324 10.4445 10.4445 11.2593 11.2593 occupation numbers 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 k = 0.0000 0.4949-0.3499 ( 6413 PWs) bands (ev): -42.7684 -42.7684 -8.5026 -8.5026 -0.3824 -0.3824 1.5112 1.5112 2.2976 2.2976 7.7696 7.7696 8.8384 8.8384 9.1837 9.1837 12.3901 12.3901 occupation numbers 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 k = 0.1429 0.2474-0.1750 ( 6411 PWs) bands (ev): -42.7685 -42.7685 -8.7810 -8.7810 0.6760 0.6760 1.9031 1.9031 2.4312 2.4312 8.3370 8.3370 8.9931 8.9931 9.7721 9.7721 10.6410 10.6410 occupation numbers 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 k = 0.1429 0.2474-0.0000 ( 6427 PWs) bands (ev): -42.7685 -42.7685 -8.8558 -8.8558 0.9237 0.9237 1.9667 1.9667 2.7118 2.7118 8.0610 8.0610 9.7583 9.7583 9.8928 9.8928 10.2272 10.2272 occupation numbers 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 k = 0.1429 0.2474 0.3499 ( 6431 PWs) bands (ev): -42.7684 -42.7684 -8.6027 -8.6027 0.2327 0.2327 1.3457 1.3457 2.1640 2.1640 8.4001 8.4001 9.0562 9.0562 9.4643 9.4643 11.0888 11.0888 occupation numbers 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 k = 0.1429 0.2474-0.6999 ( 6422 PWs) bands (ev): -42.7683 -42.7683 -8.4474 -8.4474 -0.1378 -0.1378 0.9787 0.9787 1.9170 1.9170 8.4438 8.4438 8.6713 8.6713 10.2394 10.2394 11.2989 11.2989 occupation numbers 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 k = 0.1429 0.4124-0.2333 ( 6424 PWs) bands (ev): -42.7684 -42.7684 -8.5718 -8.5718 -0.1469 -0.1469 1.6557 1.6557 2.2655 2.2655 7.9274 7.9274 8.6789 8.6789 9.7136 9.7136 11.2310 11.2310 occupation numbers 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 k = 0.1429 0.4124-0.0583 ( 6438 PWs) bands (ev): -42.7684 -42.7684 -8.6387 -8.6387 0.1071 0.1071 1.5636 1.5636 2.5022 2.5022 8.0033 8.0033 9.1812 9.1812 9.3950 9.3950 11.0469 11.0469 occupation numbers 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 k = 0.1429 0.4124 0.1166 ( 6431 PWs) bands (ev): -42.7684 -42.7684 -8.6027 -8.6027 0.2327 0.2327 1.3457 1.3457 2.1640 2.1640 8.4001 8.4001 9.0562 9.0562 9.4643 9.4643 11.0888 11.0888 occupation numbers 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 k = 0.1429 0.4124 0.2916 ( 6435 PWs) bands (ev): -42.7684 -42.7684 -8.4867 -8.4867 -0.0433 -0.0433 1.2473 1.2473 1.8108 1.8108 7.5466 7.5466 8.8202 8.8202 10.7806 10.7806 11.4188 11.4188 occupation numbers 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 k = 0.1429 0.4124-0.7582 ( 6465 PWs) bands (ev): -42.7683 -42.7683 -8.3745 -8.3745 -0.1934 -0.1934 0.9213 0.9213 1.5360 1.5360 7.6995 7.6995 9.0201 9.0201 10.5054 10.5054 12.2470 12.2470 occupation numbers 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 k = 0.1429 0.4124-0.5832 ( 6459 PWs) bands (ev): -42.7683 -42.7683 -8.3567 -8.3567 -0.0459 -0.0459 0.5705 0.5705 1.5478 1.5478 8.1797 8.1797 9.5959 9.5959 10.4201 10.4201 11.1252 11.1252 occupation numbers 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 k = 0.1429 0.4124-0.4082 ( 6422 PWs) bands (ev): -42.7683 -42.7683 -8.4474 -8.4474 -0.1378 -0.1378 0.9787 0.9787 1.9170 1.9170 8.4438 8.4438 8.6713 8.6713 10.2394 10.2394 11.2989 11.2989 occupation numbers 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 k = 0.1429-0.5774 0.1166 ( 6413 PWs) bands (ev): -42.7684 -42.7684 -8.5026 -8.5026 -0.3824 -0.3824 1.5112 1.5112 2.2976 2.2976 7.7696 7.7696 8.8384 8.8384 9.1837 9.1837 12.3901 12.3901 occupation numbers 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 k = 0.1429-0.5774 0.4666 ( 6422 PWs) bands (ev): -42.7683 -42.7683 -8.4474 -8.4474 -0.1378 -0.1378 0.9787 0.9787 1.9170 1.9170 8.4438 8.4438 8.6713 8.6713 10.2394 10.2394 11.2989 11.2989 occupation numbers 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 k = 0.1429-0.5774 0.6415 ( 6465 PWs) bands (ev): -42.7683 -42.7683 -8.3745 -8.3745 -0.1934 -0.1934 0.9213 0.9213 1.5360 1.5360 7.6995 7.6995 9.0201 9.0201 10.5054 10.5054 12.2470 12.2470 occupation numbers 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 k = 0.1429-0.5774-0.4082 ( 6451 PWs) bands (ev): -42.7683 -42.7683 -8.3403 -8.3403 -0.3511 -0.3511 0.9457 0.9457 1.5833 1.5833 7.1728 7.1728 8.5655 8.5655 11.9478 11.9478 12.6535 12.6535 occupation numbers 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 k = 0.2857-0.6598 0.0583 ( 6439 PWs) bands (ev): -42.7683 -42.7683 -8.3973 -8.3973 -0.1696 -0.1696 0.7841 0.7841 1.8346 1.8346 7.5912 7.5912 9.8324 9.8324 10.4445 10.4445 11.2593 11.2593 occupation numbers 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 k = 0.2857-0.6598 0.2333 ( 6422 PWs) bands (ev): -42.7683 -42.7683 -8.4474 -8.4474 -0.1378 -0.1378 0.9787 0.9787 1.9170 1.9170 8.4438 8.4438 8.6713 8.6713 10.2394 10.2394 11.2989 11.2989 occupation numbers 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 k = 0.2857-0.6598 0.4082 ( 6431 PWs) bands (ev): -42.7684 -42.7684 -8.4697 -8.4697 0.0205 0.0205 0.7507 0.7507 2.1430 2.1430 7.9076 7.9076 9.6293 9.6294 10.4042 10.4042 10.7816 10.7816 occupation numbers 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 k = 0.2857-0.6598-0.2916 ( 6459 PWs) bands (ev): -42.7683 -42.7683 -8.3567 -8.3567 -0.0459 -0.0459 0.5705 0.5705 1.5478 1.5478 8.1797 8.1797 9.5959 9.5959 10.4201 10.4201 11.1252 11.1252 occupation numbers 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 the Fermi energy is 6.0685 ev ! total energy = -48.42130720 Ry Harris-Foulkes estimate = -48.42130720 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -7.44530805 Ry hartree contribution = 5.97288822 Ry xc contribution = -19.45894233 Ry ewald contribution = -27.48994504 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file LiI.save init_run : 0.75s CPU 0.81s WALL ( 1 calls) electrons : 14.55s CPU 14.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.62s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.02s CPU 12.33s WALL ( 7 calls) sum_band : 2.31s CPU 2.34s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.03s WALL ( 7 calls) newd : 0.20s CPU 0.20s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 660 calls) cegterg : 11.33s CPU 11.55s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.32s WALL ( 308 calls) addusdens : 0.14s CPU 0.14s WALL ( 7 calls) Called by *egterg: h_psi : 9.29s CPU 9.50s WALL ( 1187 calls) s_psi : 0.16s CPU 0.15s WALL ( 1187 calls) g_psi : 0.03s CPU 0.02s WALL ( 835 calls) cdiaghg : 1.68s CPU 1.78s WALL ( 1099 calls) cegterg:over : 0.22s CPU 0.19s WALL ( 835 calls) cegterg:upda : 0.19s CPU 0.18s WALL ( 835 calls) cegterg:last : 0.08s CPU 0.07s WALL ( 309 calls) cdiaghg:chol : 0.09s CPU 0.12s WALL ( 1099 calls) cdiaghg:inve : 0.05s CPU 0.03s WALL ( 1099 calls) cdiaghg:para : 0.18s CPU 0.14s WALL ( 2198 calls) Called by h_psi: h_psi:vloc : 8.96s CPU 9.14s WALL ( 1187 calls) h_psi:vnl : 0.33s CPU 0.35s WALL ( 1187 calls) add_vuspsi : 0.17s CPU 0.18s WALL ( 1187 calls) General routines calbec : 0.22s CPU 0.22s WALL ( 1495 calls) fft : 0.02s CPU 0.04s WALL ( 135 calls) fftw : 10.16s CPU 10.32s WALL ( 70124 calls) Parallel routines fft_scatter : 3.22s CPU 3.25s WALL ( 70259 calls) PWSCF : 17.45s CPU 19.09s WALL This run was terminated on: 11:18:18 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=