Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:16:19 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 59 59 16 1820 1820 271 Max 61 61 17 1823 1823 277 Sum 2149 2149 595 65547 65547 9841 bravais-lattice index = 14 lattice parameter (alat) = 8.6909 a.u. unit-cell volume = 464.1711 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 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)= 8.690892 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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) Te 6.00 127.60000 Te( 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: 65547 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 468, 20) NL pseudopotentials 0.22 Mb ( 234, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1821) G-vector shells 0.00 Mb ( 460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 468, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.04 Mb ( 62, 2, 20) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 11.99056, renormalised to 12.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 28.8 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 = 2.02E-04, avg # of iterations = 2.5 total cpu time spent up to now is 8.4 secs total energy = -58.48937460 Ry Harris-Foulkes estimate = -58.49562138 Ry estimated scf accuracy < 0.02342303 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 2.2 total cpu time spent up to now is 11.0 secs total energy = -58.49292823 Ry Harris-Foulkes estimate = -58.49355399 Ry estimated scf accuracy < 0.00225661 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 2.9 total cpu time spent up to now is 13.8 secs total energy = -58.49349594 Ry Harris-Foulkes estimate = -58.49341554 Ry estimated scf accuracy < 0.00024498 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 2.9 total cpu time spent up to now is 16.7 secs total energy = -58.49352324 Ry Harris-Foulkes estimate = -58.49352540 Ry estimated scf accuracy < 0.00000624 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-08, avg # of iterations = 3.1 total cpu time spent up to now is 19.6 secs total energy = -58.49352602 Ry Harris-Foulkes estimate = -58.49352653 Ry estimated scf accuracy < 0.00000090 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 22.1 secs total energy = -58.49352624 Ry Harris-Foulkes estimate = -58.49352624 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-11, avg # of iterations = 3.5 total cpu time spent up to now is 25.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8099 PWs) bands (ev): -42.9981 -42.9981 -42.9888 -42.9888 -7.5982 -7.5982 1.8064 1.8064 2.6549 2.6549 2.6549 2.6549 5.5421 5.5421 6.7905 6.7905 6.7905 6.7905 6.8126 6.8126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 8132 PWs) bands (ev): -42.9976 -42.9976 -42.9893 -42.9893 -7.5270 -7.5270 1.3510 1.3510 2.1571 2.1571 2.5168 2.5168 6.0190 6.0190 7.0668 7.0668 7.0684 7.0684 7.3766 7.3766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8174 PWs) bands (ev): -42.9963 -42.9963 -42.9905 -42.9905 -7.3536 -7.3536 0.2575 0.2575 1.7923 1.7923 2.2588 2.2588 6.3396 6.3396 7.3135 7.3135 7.3234 7.3234 8.6750 8.6750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8189 PWs) bands (ev): -42.9944 -42.9944 -42.9923 -42.9923 -7.1982 -7.1982 -0.4775 -0.4775 1.6141 1.6141 2.0874 2.0874 6.4811 6.4811 7.1612 7.1612 7.1871 7.1871 9.4429 9.4429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8132 PWs) bands (ev): -42.9976 -42.9976 -42.9893 -42.9893 -7.5270 -7.5270 1.3510 1.3510 2.1571 2.1571 2.5168 2.5168 6.0190 6.0190 7.0668 7.0668 7.0684 7.0685 7.3766 7.3766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8160 PWs) bands (ev): -42.9975 -42.9975 -42.9894 -42.9894 -7.5034 -7.5034 1.3609 1.3609 2.0401 2.0401 2.2459 2.2459 6.2719 6.2719 6.8169 6.8169 7.4329 7.4329 7.5124 7.5124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8181 PWs) bands (ev): -42.9966 -42.9966 -42.9903 -42.9903 -7.3638 -7.3638 0.5884 0.5884 1.6015 1.6015 2.0075 2.0075 6.4734 6.4734 7.1981 7.1981 7.7892 7.7892 7.9741 7.9741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8166 PWs) bands (ev): -42.9950 -42.9950 -42.9918 -42.9918 -7.1987 -7.1987 -0.2182 -0.2182 1.3670 1.3670 1.7908 1.7908 6.5122 6.5122 7.4571 7.4571 7.8606 7.8606 8.5887 8.5887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8222 PWs) bands (ev): -42.9937 -42.9937 -42.9931 -42.9931 -7.1433 -7.1433 -0.4510 -0.4510 1.2442 1.2442 1.7897 1.7897 6.6540 6.6540 7.3669 7.3669 7.6579 7.6579 9.7722 9.7722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8192 PWs) bands (ev): -42.9955 -42.9955 -42.9913 -42.9913 -7.2503 -7.2503 -0.0040 -0.0040 1.2946 1.2946 2.0228 2.0228 6.7915 6.7915 7.4158 7.4158 7.6577 7.6577 8.8004 8.8004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8184 PWs) bands (ev): -42.9969 -42.9969 -42.9900 -42.9900 -7.4212 -7.4212 0.8069 0.8069 1.6631 1.6631 2.3180 2.3180 6.4964 6.4964 7.3382 7.3382 7.5931 7.5931 7.7169 7.7169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8174 PWs) bands (ev): -42.9963 -42.9963 -42.9905 -42.9905 -7.3536 -7.3536 0.2575 0.2575 1.7923 1.7923 2.2588 2.2588 6.3396 6.3396 7.3135 7.3135 7.3234 7.3234 8.6750 8.6750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8181 PWs) bands (ev): -42.9966 -42.9966 -42.9903 -42.9903 -7.3638 -7.3638 0.5884 0.5884 1.6015 1.6015 2.0075 2.0075 6.4734 6.4734 7.1981 7.1981 7.7892 7.7892 7.9741 7.9741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8188 PWs) bands (ev): -42.9962 -42.9962 -42.9906 -42.9906 -7.2744 -7.2744 0.5199 0.5199 1.2669 1.2669 1.5774 1.5774 5.8299 5.8299 6.8573 6.8573 8.8617 8.8617 9.0425 9.0425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8203 PWs) bands (ev): -42.9952 -42.9952 -42.9915 -42.9915 -7.1435 -7.1435 0.0629 0.0629 0.9628 0.9628 1.3355 1.3355 5.6854 5.6854 7.2534 7.2534 9.0930 9.0930 9.3529 9.3529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8202 PWs) bands (ev): -42.9939 -42.9939 -42.9928 -42.9928 -7.0721 -7.0721 -0.1532 -0.1532 0.6144 0.6144 1.3514 1.3514 6.0113 6.0113 8.4537 8.4537 8.9681 8.9681 9.1286 9.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8208 PWs) bands (ev): -42.9942 -42.9942 -42.9925 -42.9925 -7.1229 -7.1229 -0.0991 -0.0991 0.6406 0.6406 1.6466 1.6466 6.4956 6.4956 8.3125 8.3125 8.9367 8.9367 9.0505 9.0505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8192 PWs) bands (ev): -42.9955 -42.9955 -42.9913 -42.9913 -7.2503 -7.2503 -0.0040 -0.0040 1.2946 1.2946 2.0228 2.0228 6.7915 6.7915 7.4158 7.4158 7.6577 7.6577 8.8004 8.8004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8189 PWs) bands (ev): -42.9944 -42.9944 -42.9923 -42.9923 -7.1982 -7.1982 -0.4775 -0.4775 1.6141 1.6141 2.0874 2.0874 6.4811 6.4811 7.1612 7.1612 7.1871 7.1871 9.4429 9.4429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 8166 PWs) bands (ev): -42.9950 -42.9950 -42.9918 -42.9918 -7.1987 -7.1987 -0.2182 -0.2182 1.3670 1.3670 1.7908 1.7908 6.5122 6.5122 7.4571 7.4571 7.8606 7.8606 8.5887 8.5887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8203 PWs) bands (ev): -42.9952 -42.9952 -42.9915 -42.9915 -7.1435 -7.1435 0.0629 0.0629 0.9628 0.9628 1.3355 1.3355 5.6854 5.6854 7.2534 7.2534 9.0930 9.0930 9.3529 9.3529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8216 PWs) bands (ev): -42.9951 -42.9951 -42.9916 -42.9916 -7.0711 -7.0711 -0.0491 -0.0491 0.8438 0.8438 1.1681 1.1681 4.9795 4.9795 6.8870 6.8870 10.6392 10.6392 10.8975 10.8975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8190 PWs) bands (ev): -42.9946 -42.9946 -42.9921 -42.9921 -7.0384 -7.0384 -0.0720 -0.0720 0.6273 0.6273 1.0918 1.0918 5.2678 5.2678 7.2589 7.2589 10.6306 10.6306 10.9580 10.9581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8202 PWs) bands (ev): -42.9939 -42.9939 -42.9928 -42.9928 -7.0721 -7.0721 -0.1532 -0.1532 0.6144 0.6144 1.3514 1.3514 6.0113 6.0113 8.4537 8.4537 8.9681 8.9681 9.1286 9.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8222 PWs) bands (ev): -42.9937 -42.9937 -42.9931 -42.9931 -7.1433 -7.1433 -0.4510 -0.4510 1.2442 1.2442 1.7897 1.7897 6.6540 6.6540 7.3669 7.3669 7.6579 7.6579 9.7722 9.7722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8181 PWs) bands (ev): -42.9966 -42.9966 -42.9903 -42.9903 -7.3638 -7.3638 0.5884 0.5884 1.6015 1.6015 2.0075 2.0075 6.4734 6.4734 7.1981 7.1981 7.7892 7.7892 7.9741 7.9741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 8184 PWs) bands (ev): -42.9969 -42.9969 -42.9900 -42.9900 -7.4212 -7.4212 0.8069 0.8069 1.6631 1.6631 2.3180 2.3180 6.4964 6.4964 7.3382 7.3382 7.5931 7.5931 7.7169 7.7169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 8203 PWs) bands (ev): -42.9956 -42.9956 -42.9912 -42.9912 -7.2268 -7.2268 0.1818 0.1818 1.0845 1.0845 1.7112 1.7112 6.6005 6.6005 7.5000 7.5000 7.5970 7.5970 9.0490 9.0490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8200 PWs) bands (ev): -42.9941 -42.9941 -42.9926 -42.9926 -7.1073 -7.1073 -0.1872 -0.1872 0.8240 0.8240 1.4240 1.4240 6.8238 6.8238 7.2830 7.2830 8.6442 8.6442 9.3027 9.3027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8166 PWs) bands (ev): -42.9950 -42.9950 -42.9918 -42.9918 -7.1987 -7.1987 -0.2182 -0.2182 1.3670 1.3670 1.7908 1.7908 6.5122 6.5122 7.4571 7.4571 7.8606 7.8606 8.5887 8.5887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8192 PWs) bands (ev): -42.9955 -42.9955 -42.9913 -42.9913 -7.2503 -7.2503 -0.0040 -0.0040 1.2946 1.2946 2.0228 2.0228 6.7915 6.7915 7.4158 7.4158 7.6577 7.6577 8.8004 8.8004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8203 PWs) bands (ev): -42.9956 -42.9956 -42.9912 -42.9912 -7.2268 -7.2268 0.1818 0.1818 1.0845 1.0845 1.7112 1.7112 6.6005 6.6005 7.5000 7.5000 7.5970 7.5970 9.0490 9.0490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8203 PWs) bands (ev): -42.9952 -42.9952 -42.9915 -42.9915 -7.1435 -7.1435 0.0629 0.0629 0.9628 0.9628 1.3355 1.3355 5.6854 5.6854 7.2534 7.2534 9.0930 9.0930 9.3529 9.3529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8209 PWs) bands (ev): -42.9945 -42.9945 -42.9922 -42.9922 -7.0602 -7.0602 -0.0220 -0.0220 0.6998 0.6998 1.0111 1.0111 5.8538 5.8538 7.5388 7.5388 8.8677 8.8677 10.8543 10.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8185 PWs) bands (ev): -42.9935 -42.9935 -42.9931 -42.9931 -7.0436 -7.0436 0.0173 0.0173 0.4467 0.4467 1.0259 1.0259 6.5219 6.5219 8.0939 8.0939 8.7243 8.7243 9.2104 9.2104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8200 PWs) bands (ev): -42.9941 -42.9941 -42.9926 -42.9926 -7.1073 -7.1073 -0.1872 -0.1872 0.8240 0.8240 1.4240 1.4240 6.8238 6.8238 7.2830 7.2830 8.6442 8.6442 9.3027 9.3027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8222 PWs) bands (ev): -42.9937 -42.9937 -42.9931 -42.9931 -7.1433 -7.1433 -0.4510 -0.4510 1.2442 1.2442 1.7897 1.7897 6.6540 6.6540 7.3669 7.3669 7.6579 7.6579 9.7722 9.7722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8200 PWs) bands (ev): -42.9941 -42.9941 -42.9926 -42.9926 -7.1073 -7.1073 -0.1872 -0.1872 0.8240 0.8240 1.4240 1.4240 6.8238 6.8238 7.2830 7.2830 8.6442 8.6442 9.3027 9.3027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8209 PWs) bands (ev): -42.9945 -42.9945 -42.9922 -42.9922 -7.0602 -7.0602 -0.0220 -0.0220 0.6998 0.6998 1.0111 1.0111 5.8538 5.8538 7.5388 7.5388 8.8677 8.8677 10.8543 10.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8190 PWs) bands (ev): -42.9946 -42.9946 -42.9921 -42.9921 -7.0384 -7.0384 -0.0720 -0.0720 0.6273 0.6273 1.0918 1.0918 5.2678 5.2678 7.2589 7.2589 10.6306 10.6306 10.9580 10.9581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8202 PWs) bands (ev): -42.9939 -42.9939 -42.9928 -42.9928 -7.0721 -7.0721 -0.1532 -0.1532 0.6144 0.6144 1.3514 1.3514 6.0113 6.0113 8.4537 8.4537 8.9681 8.9681 9.1286 9.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8200 PWs) bands (ev): -42.9941 -42.9941 -42.9926 -42.9926 -7.1073 -7.1073 -0.1872 -0.1872 0.8240 0.8240 1.4240 1.4240 6.8238 6.8238 7.2830 7.2830 8.6442 8.6442 9.3027 9.3027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8208 PWs) bands (ev): -42.9942 -42.9942 -42.9925 -42.9925 -7.1229 -7.1229 -0.0991 -0.0991 0.6406 0.6406 1.6466 1.6466 6.4956 6.4956 8.3125 8.3125 8.9367 8.9367 9.0505 9.0505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8185 PWs) bands (ev): -42.9935 -42.9935 -42.9931 -42.9931 -7.0436 -7.0436 0.0173 0.0173 0.4467 0.4467 1.0259 1.0259 6.5219 6.5219 8.0939 8.0939 8.7243 8.7243 9.2104 9.2104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2340 ev ! total energy = -58.49352625 Ry Harris-Foulkes estimate = -58.49352625 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.88453724 Ry hartree contribution = 9.78162820 Ry xc contribution = -23.95314203 Ry ewald contribution = -26.43747517 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Li2Te.save init_run : 1.22s CPU 1.29s WALL ( 1 calls) electrons : 22.14s CPU 22.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.08s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.44s CPU 18.79s WALL ( 8 calls) sum_band : 3.39s CPU 3.44s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.26s CPU 0.28s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 748 calls) cegterg : 17.30s CPU 17.56s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.39s WALL ( 352 calls) addusdens : 0.22s CPU 0.22s WALL ( 8 calls) Called by *egterg: h_psi : 14.48s CPU 14.62s WALL ( 1426 calls) s_psi : 0.28s CPU 0.27s WALL ( 1426 calls) g_psi : 0.02s CPU 0.03s WALL ( 1030 calls) cdiaghg : 2.34s CPU 2.46s WALL ( 1338 calls) cegterg:over : 0.30s CPU 0.28s WALL ( 1030 calls) cegterg:upda : 0.32s CPU 0.35s WALL ( 1030 calls) cegterg:last : 0.08s CPU 0.12s WALL ( 352 calls) cdiaghg:chol : 0.17s CPU 0.17s WALL ( 1338 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 1338 calls) cdiaghg:para : 0.21s CPU 0.19s WALL ( 2676 calls) Called by h_psi: h_psi:vloc : 13.78s CPU 13.93s WALL ( 1426 calls) h_psi:vnl : 0.68s CPU 0.66s WALL ( 1426 calls) add_vuspsi : 0.32s CPU 0.31s WALL ( 1426 calls) General routines calbec : 0.44s CPU 0.44s WALL ( 1778 calls) fft : 0.06s CPU 0.06s WALL ( 154 calls) fftw : 15.49s CPU 15.61s WALL ( 91644 calls) Parallel routines fft_scatter : 4.94s CPU 5.01s WALL ( 91798 calls) PWSCF : 25.76s CPU 27.80s WALL This run was terminated on: 20:16:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=