Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:56:37 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 38 10 5151 2210 306 Max 68 39 11 5160 2247 313 Sum 4873 2785 749 371203 160399 22265 bravais-lattice index = 14 lattice parameter (alat) = 15.3748 a.u. unit-cell volume = 5275.5566 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 259.0000 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)= 15.374811 celldm(2)= 1.000000 celldm(3)= 1.451573 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.451573 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.688908 ) PseudoPot. # 1 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 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Te 6.00 127.60000 Te( 1.00) I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7257866 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7257866 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7257866 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7257866 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7257866 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7257866 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7257866 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7257866 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2296359), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2296359), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2296359), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 371203 G-vectors FFT dimensions: ( 80, 80, 120) Smooth grid: 160399 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 560, 158) NL pseudopotentials 2.61 Mb ( 280, 612) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5160) G-vector shells 0.02 Mb ( 2549) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.40 Mb ( 560, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.95 Mb ( 612, 2, 158) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 131.90722, renormalised to 132.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 6.5 total cpu time spent up to now is 21.6 secs total energy = -695.19480021 Ry Harris-Foulkes estimate = -695.64166080 Ry estimated scf accuracy < 0.59982121 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-04, avg # of iterations = 8.7 total cpu time spent up to now is 32.8 secs total energy = -695.16940594 Ry Harris-Foulkes estimate = -695.87590765 Ry estimated scf accuracy < 1.75261263 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-04, avg # of iterations = 3.3 total cpu time spent up to now is 40.4 secs total energy = -695.49938619 Ry Harris-Foulkes estimate = -695.50862289 Ry estimated scf accuracy < 0.02370745 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 12.3 total cpu time spent up to now is 51.9 secs total energy = -695.50470611 Ry Harris-Foulkes estimate = -695.50466767 Ry estimated scf accuracy < 0.00073538 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-07, avg # of iterations = 7.7 total cpu time spent up to now is 61.5 secs total energy = -695.50484954 Ry Harris-Foulkes estimate = -695.50484230 Ry estimated scf accuracy < 0.00001368 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.3 total cpu time spent up to now is 70.1 secs total energy = -695.50485570 Ry Harris-Foulkes estimate = -695.50485519 Ry estimated scf accuracy < 0.00000071 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 78.0 secs total energy = -695.50485603 Ry Harris-Foulkes estimate = -695.50485600 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-11, avg # of iterations = 2.5 total cpu time spent up to now is 85.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20027 PWs) bands (ev): -23.0848 -23.0848 -23.0846 -23.0846 -23.0844 -23.0844 -23.0842 -23.0842 -10.2505 -10.2505 -10.1889 -10.1889 -8.6753 -8.6753 -8.6549 -8.6549 -8.6533 -8.6533 -8.6525 -8.6525 -8.6228 -8.6228 -8.6135 -8.6135 -8.6054 -8.6054 -8.3244 -8.3244 -8.3104 -8.3104 -8.2895 -8.2895 -7.7668 -7.7668 -7.7657 -7.7657 -7.7644 -7.7644 -7.7467 -7.7467 -7.2055 -7.2055 -7.0419 -7.0419 -6.9155 -6.9155 -6.9002 -6.9002 -6.8995 -6.8995 -6.8964 -6.8964 -6.8905 -6.8905 -6.8768 -6.8768 -6.8746 -6.8746 -6.7496 -6.7496 -1.4241 -1.4241 -1.3451 -1.3451 -1.3054 -1.3054 -1.2968 -1.2968 -1.2195 -1.2195 -1.0622 -1.0622 0.2597 0.2597 0.3444 0.3444 0.3623 0.3623 0.4189 0.4189 0.8414 0.8414 0.9526 0.9526 1.1287 1.1287 1.2652 1.2652 1.2922 1.2922 1.4277 1.4277 1.4497 1.4497 1.4663 1.4663 1.5619 1.5619 1.7851 1.7851 1.7909 1.7909 1.8441 1.8441 1.8906 1.8906 1.9669 1.9669 2.0179 2.0179 2.0622 2.0622 2.1578 2.1578 2.2567 2.2567 2.3844 2.3844 2.4299 2.4299 2.4937 2.4937 2.4959 2.4959 2.6436 2.6436 2.8988 2.8988 3.0133 3.0133 3.0296 3.0296 4.4963 4.4963 4.8122 4.8122 5.0069 5.0069 5.0345 5.0345 5.2707 5.2707 5.2969 5.2969 6.5825 6.5825 7.0296 7.0296 7.7476 7.7476 7.9575 7.9575 7.9657 7.9657 8.0421 8.0421 8.2440 8.2440 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2296 ( 20055 PWs) bands (ev): -23.0848 -23.0848 -23.0847 -23.0847 -23.0843 -23.0843 -23.0842 -23.0842 -10.2356 -10.2356 -10.2048 -10.2048 -8.6959 -8.6959 -8.6754 -8.6754 -8.6475 -8.6475 -8.6437 -8.6437 -8.6316 -8.6316 -8.6238 -8.6238 -8.5122 -8.5122 -8.3828 -8.3828 -8.3051 -8.3051 -8.2947 -8.2947 -7.7655 -7.7655 -7.7643 -7.7643 -7.7605 -7.7605 -7.7510 -7.7510 -7.1498 -7.1498 -7.0683 -7.0683 -6.9067 -6.9067 -6.8992 -6.8992 -6.8973 -6.8973 -6.8918 -6.8918 -6.8874 -6.8874 -6.8804 -6.8804 -6.8660 -6.8660 -6.7967 -6.7967 -1.4060 -1.4060 -1.3649 -1.3649 -1.2783 -1.2783 -1.2639 -1.2639 -1.2397 -1.2397 -1.1456 -1.1456 0.2874 0.2874 0.3320 0.3320 0.4306 0.4306 0.5052 0.5052 0.9105 0.9105 1.0575 1.0575 1.1126 1.1126 1.1477 1.1477 1.1492 1.1492 1.3276 1.3276 1.4253 1.4253 1.5164 1.5164 1.6538 1.6538 1.7491 1.7491 1.7616 1.7616 1.8940 1.8940 1.9448 1.9448 2.0030 2.0030 2.0130 2.0130 2.1002 2.1002 2.1828 2.1828 2.3139 2.3139 2.3403 2.3403 2.3845 2.3845 2.4962 2.4962 2.5028 2.5028 2.6078 2.6078 2.8198 2.8198 2.8526 2.8526 2.9383 2.9383 4.6241 4.6241 4.7697 4.7697 5.1108 5.1108 5.1114 5.1114 5.2271 5.2271 5.2709 5.2709 6.9185 6.9185 7.2751 7.2751 7.7051 7.7051 7.9059 7.9059 8.0839 8.0840 8.1736 8.1738 8.2536 8.2537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 20076 PWs) bands (ev): -23.0847 -23.0847 -23.0845 -23.0845 -23.0845 -23.0845 -23.0843 -23.0843 -10.2204 -10.2204 -10.1880 -10.1880 -8.7952 -8.7952 -8.7365 -8.7365 -8.6769 -8.6769 -8.6666 -8.6666 -8.5875 -8.5875 -8.5637 -8.5637 -8.4375 -8.4375 -8.3728 -8.3728 -8.3699 -8.3699 -8.3480 -8.3480 -7.7672 -7.7672 -7.7654 -7.7654 -7.7540 -7.7540 -7.7453 -7.7453 -7.1079 -7.1079 -7.0533 -7.0533 -6.9035 -6.9035 -6.8950 -6.8950 -6.8933 -6.8933 -6.8918 -6.8918 -6.8767 -6.8767 -6.8677 -6.8677 -6.8449 -6.8449 -6.7605 -6.7605 -1.4556 -1.4556 -1.4250 -1.4250 -1.2967 -1.2967 -1.2010 -1.2010 -1.1226 -1.1226 -1.0459 -1.0459 0.3961 0.3961 0.4288 0.4288 0.4565 0.4565 0.5375 0.5375 0.8351 0.8351 0.9461 0.9461 1.1249 1.1249 1.1400 1.1400 1.2167 1.2167 1.3373 1.3373 1.4083 1.4083 1.4831 1.4831 1.5561 1.5561 1.5860 1.5860 1.6600 1.6600 1.7444 1.7444 1.7698 1.7698 1.8435 1.8435 1.9342 1.9342 2.1066 2.1066 2.1719 2.1719 2.2153 2.2153 2.3383 2.3383 2.3731 2.3731 2.4924 2.4924 2.5451 2.5451 2.6411 2.6411 2.7576 2.7576 2.8030 2.8030 2.8553 2.8553 4.6065 4.6065 4.7351 4.7351 5.0433 5.0433 5.2040 5.2040 5.4009 5.4009 5.4834 5.4834 7.1923 7.1923 7.5102 7.5102 8.1406 8.1406 8.2806 8.2806 8.2995 8.2995 8.3609 8.3610 8.3646 8.3647 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.2296 ( 20049 PWs) bands (ev): -23.0847 -23.0847 -23.0846 -23.0846 -23.0844 -23.0844 -23.0844 -23.0844 -10.2119 -10.2119 -10.1957 -10.1957 -8.8250 -8.8250 -8.8010 -8.8010 -8.6075 -8.6075 -8.6012 -8.6012 -8.5795 -8.5795 -8.5671 -8.5671 -8.4410 -8.4410 -8.3935 -8.3935 -8.3716 -8.3716 -8.3686 -8.3686 -7.7703 -7.7703 -7.7598 -7.7598 -7.7532 -7.7532 -7.7468 -7.7468 -7.0939 -7.0939 -7.0639 -7.0639 -6.8983 -6.8983 -6.8965 -6.8965 -6.8915 -6.8915 -6.8841 -6.8841 -6.8771 -6.8771 -6.8723 -6.8723 -6.8327 -6.8327 -6.7865 -6.7865 -1.5531 -1.5531 -1.5231 -1.5231 -1.1800 -1.1800 -1.1304 -1.1304 -1.0794 -1.0794 -1.0254 -1.0254 0.4345 0.4345 0.4435 0.4435 0.4581 0.4581 0.5103 0.5103 0.8812 0.8812 0.9687 0.9687 1.0644 1.0644 1.1282 1.1282 1.1652 1.1652 1.3020 1.3020 1.3394 1.3394 1.3927 1.3927 1.4966 1.4966 1.6321 1.6321 1.6702 1.6702 1.7142 1.7142 1.7529 1.7529 1.7986 1.7986 1.9736 1.9736 2.0718 2.0718 2.3102 2.3102 2.3400 2.3400 2.3982 2.3982 2.4321 2.4321 2.5454 2.5454 2.5855 2.5855 2.6479 2.6479 2.6999 2.6999 2.7609 2.7609 2.8153 2.8153 4.3513 4.3513 4.4651 4.4651 5.2313 5.2313 5.3621 5.3621 5.4878 5.4878 5.5620 5.5620 7.3930 7.3930 7.6611 7.6611 7.9245 7.9245 8.0275 8.0275 8.2021 8.2021 8.3047 8.3047 8.4404 8.4405 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 20039 PWs) bands (ev): -23.0846 -23.0846 -23.0845 -23.0845 -23.0845 -23.0845 -23.0844 -23.0844 -10.1986 -10.1986 -10.1816 -10.1816 -8.7512 -8.7512 -8.6840 -8.6840 -8.6818 -8.6818 -8.6718 -8.6718 -8.6603 -8.6603 -8.6494 -8.6494 -8.4911 -8.4911 -8.4689 -8.4689 -8.3453 -8.3453 -8.3079 -8.3079 -7.7649 -7.7649 -7.7624 -7.7624 -7.7451 -7.7451 -7.7413 -7.7413 -7.0492 -7.0492 -7.0363 -7.0363 -6.8938 -6.8938 -6.8927 -6.8927 -6.8913 -6.8913 -6.8881 -6.8881 -6.8717 -6.8717 -6.8638 -6.8638 -6.7988 -6.7988 -6.7486 -6.7486 -1.3644 -1.3644 -1.3457 -1.3457 -1.2401 -1.2401 -1.2050 -1.2050 -1.1375 -1.1375 -1.0851 -1.0851 0.3034 0.3034 0.3688 0.3688 0.5009 0.5009 0.5200 0.5200 0.8530 0.8530 1.0391 1.0391 1.1051 1.1051 1.1325 1.1325 1.2080 1.2080 1.3199 1.3199 1.3652 1.3652 1.4016 1.4016 1.5157 1.5157 1.5980 1.5980 1.6547 1.6547 1.7061 1.7061 1.7636 1.7636 1.8804 1.8804 1.9416 1.9416 2.0388 2.0388 2.0744 2.0744 2.1207 2.1207 2.1794 2.1794 2.2442 2.2442 2.3429 2.3429 2.4254 2.4254 2.6041 2.6041 2.6388 2.6388 2.8821 2.8821 2.9046 2.9046 4.7994 4.7994 4.8897 4.8897 5.2357 5.2357 5.2649 5.2649 5.2887 5.2887 5.3036 5.3036 7.6879 7.6879 7.9708 7.9708 8.3676 8.3676 8.4288 8.4288 8.5334 8.5334 8.6911 8.6911 8.7437 8.7437 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.2296 ( 20046 PWs) bands (ev): -23.0846 -23.0846 -23.0845 -23.0845 -23.0845 -23.0845 -23.0844 -23.0844 -10.1937 -10.1937 -10.1851 -10.1851 -8.7976 -8.7976 -8.7771 -8.7771 -8.6599 -8.6599 -8.6538 -8.6538 -8.6156 -8.6156 -8.5939 -8.5939 -8.4540 -8.4540 -8.4331 -8.4331 -8.3741 -8.3741 -8.3470 -8.3470 -7.7666 -7.7666 -7.7620 -7.7620 -7.7462 -7.7462 -7.7420 -7.7420 -7.0535 -7.0535 -7.0441 -7.0441 -6.8914 -6.8914 -6.8895 -6.8895 -6.8861 -6.8861 -6.8837 -6.8837 -6.8715 -6.8715 -6.8677 -6.8677 -6.7894 -6.7894 -6.7625 -6.7625 -1.4332 -1.4332 -1.4128 -1.4128 -1.2290 -1.2290 -1.1871 -1.1871 -1.0525 -1.0525 -1.0403 -1.0403 0.3845 0.3845 0.4166 0.4166 0.5160 0.5160 0.5434 0.5434 0.8191 0.8191 0.9148 0.9148 1.0940 1.0940 1.1261 1.1261 1.2069 1.2069 1.2154 1.2154 1.3607 1.3607 1.4435 1.4435 1.5122 1.5122 1.5616 1.5616 1.6147 1.6147 1.6617 1.6617 1.7755 1.7755 1.8201 1.8201 1.9346 1.9346 2.0053 2.0053 2.1252 2.1252 2.1886 2.1886 2.3162 2.3162 2.3504 2.3504 2.3982 2.3982 2.4428 2.4428 2.5746 2.5746 2.6339 2.6339 2.7981 2.7981 2.8556 2.8556 4.6988 4.6988 4.7657 4.7657 5.1487 5.1487 5.2133 5.2133 5.4817 5.4817 5.5169 5.5169 7.8682 7.8682 8.0885 8.0885 8.3389 8.3389 8.3892 8.3892 8.4803 8.4803 8.5215 8.5215 8.6329 8.6330 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7892 ev ! total energy = -695.50485608 Ry Harris-Foulkes estimate = -695.50485607 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.97018453 Ry hartree contribution = 78.99654412 Ry xc contribution = -299.98738253 Ry ewald contribution = -414.54383314 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2TeI6.save init_run : 3.00s CPU 3.24s WALL ( 1 calls) electrons : 75.57s CPU 79.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 2.17s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 63.58s CPU 64.88s WALL ( 9 calls) sum_band : 9.24s CPU 10.38s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.10s WALL ( 9 calls) newd : 2.76s CPU 3.91s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 114 calls) cegterg : 60.77s CPU 62.00s WALL ( 54 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.20s WALL ( 54 calls) addusdens : 1.47s CPU 2.55s WALL ( 9 calls) Called by *egterg: h_psi : 34.83s CPU 35.42s WALL ( 372 calls) s_psi : 5.52s CPU 5.47s WALL ( 372 calls) g_psi : 0.06s CPU 0.05s WALL ( 312 calls) cdiaghg : 15.54s CPU 15.61s WALL ( 360 calls) cegterg:over : 2.58s CPU 2.63s WALL ( 312 calls) cegterg:upda : 2.20s CPU 2.15s WALL ( 312 calls) cegterg:last : 0.71s CPU 0.71s WALL ( 54 calls) cdiaghg:chol : 0.82s CPU 0.79s WALL ( 360 calls) cdiaghg:inve : 0.56s CPU 0.61s WALL ( 360 calls) cdiaghg:para : 1.24s CPU 1.26s WALL ( 720 calls) Called by h_psi: h_psi:vloc : 25.80s CPU 26.26s WALL ( 372 calls) h_psi:vnl : 8.94s CPU 9.07s WALL ( 372 calls) add_vuspsi : 4.60s CPU 4.71s WALL ( 372 calls) General routines calbec : 5.86s CPU 5.87s WALL ( 426 calls) fft : 0.38s CPU 0.41s WALL ( 273 calls) ffts : 0.04s CPU 0.04s WALL ( 72 calls) fftw : 28.88s CPU 29.45s WALL ( 110944 calls) interpolate : 0.13s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 15.86s CPU 16.44s WALL ( 111289 calls) PWSCF : 1m24.48s CPU 1m29.60s WALL This run was terminated on: 2:58: 7 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=