Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:57:10 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 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 29 16 4 1379 541 78 Max 30 17 5 1388 564 87 Sum 2107 1159 313 99557 39705 5907 bravais-lattice index = 14 lattice parameter (alat) = 10.9283 a.u. unit-cell volume = 1418.3736 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 35.0000 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)= 10.928285 celldm(2)= 1.000000 celldm(3)= 1.254885 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.254885 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.796886 ) 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 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) Rb 9.00 85.46780 Rb( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6274425 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6274425 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6274425 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6274425 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6274425 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6274425 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6274425 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6274425 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6274425 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6274425 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6274425 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6274425 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2656286), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2656286), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2656286), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2656286), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 99557 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 39705 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 148, 58) NL pseudopotentials 0.23 Mb ( 74, 204) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1381) G-vector shells 0.01 Mb ( 705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 148, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.90817, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 41.5 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 3.8 total cpu time spent up to now is 6.2 secs total energy = -294.12406906 Ry Harris-Foulkes estimate = -294.29309075 Ry estimated scf accuracy < 0.24328566 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 4.9 total cpu time spent up to now is 8.0 secs total energy = -294.19307442 Ry Harris-Foulkes estimate = -294.23937149 Ry estimated scf accuracy < 0.08347868 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 4.6 total cpu time spent up to now is 9.5 secs total energy = -294.21166080 Ry Harris-Foulkes estimate = -294.21154237 Ry estimated scf accuracy < 0.00118050 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 9.9 total cpu time spent up to now is 12.2 secs total energy = -294.21205261 Ry Harris-Foulkes estimate = -294.21207029 Ry estimated scf accuracy < 0.00005572 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.1 total cpu time spent up to now is 13.6 secs total energy = -294.21205985 Ry Harris-Foulkes estimate = -294.21206109 Ry estimated scf accuracy < 0.00000423 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.2 secs total energy = -294.21206124 Ry Harris-Foulkes estimate = -294.21206158 Ry estimated scf accuracy < 0.00000060 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.5 secs total energy = -294.21206132 Ry Harris-Foulkes estimate = -294.21206133 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-11, avg # of iterations = 3.2 total cpu time spent up to now is 18.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4951 PWs) bands (ev): -21.5781 -21.5781 -21.4917 -21.4917 -20.6638 -20.6638 -20.6622 -20.6622 -6.5272 -6.5272 -6.2624 -6.2624 -5.6358 -5.6358 -5.5297 -5.5297 -5.5098 -5.5098 -5.4050 -5.4050 -5.2788 -5.2788 -5.1862 -5.1862 -4.7066 -4.7066 -4.6781 -4.6781 -4.5436 -4.5436 -4.4913 -4.4913 -3.5646 -3.5646 -3.2462 -3.2462 4.1800 4.1800 4.6923 4.6923 4.7272 4.7272 4.7957 4.7957 5.3885 5.3885 5.9638 5.9638 7.8019 7.8019 9.0112 9.0112 9.0140 9.0140 9.2200 9.2200 9.6920 9.6920 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 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 0.2656 ( 4976 PWs) bands (ev): -21.5568 -21.5568 -21.5137 -21.5137 -20.6634 -20.6634 -20.6625 -20.6625 -6.4059 -6.4059 -6.2759 -6.2759 -5.6425 -5.6425 -5.4924 -5.4924 -5.4626 -5.4626 -5.4587 -5.4587 -5.3449 -5.3449 -5.3240 -5.3240 -4.6945 -4.6945 -4.6584 -4.6584 -4.6207 -4.6207 -4.5786 -4.5786 -3.3401 -3.3401 -3.1977 -3.1977 4.2153 4.2153 4.5395 4.5395 4.7078 4.7078 4.8533 4.8533 5.1711 5.1711 5.1824 5.1824 8.5721 8.5721 9.5516 9.5516 9.5800 9.5800 9.8705 9.8705 9.9251 9.9251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4966 PWs) bands (ev): -21.5755 -21.5755 -21.4914 -21.4914 -20.6654 -20.6654 -20.6626 -20.6626 -6.5426 -6.5426 -6.2690 -6.2690 -5.7933 -5.7933 -5.5965 -5.5965 -5.4915 -5.4915 -5.3690 -5.3690 -5.2373 -5.2373 -5.2036 -5.2036 -4.7371 -4.7371 -4.7023 -4.7023 -4.6161 -4.6161 -4.5178 -4.5178 -3.2234 -3.2234 -3.1415 -3.1415 4.3335 4.3335 4.4468 4.4468 4.8734 4.8734 4.9154 4.9154 5.1941 5.1941 5.6584 5.6584 8.6459 8.6459 9.2953 9.2953 9.3171 9.3171 9.5348 9.5348 9.7399 9.7399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2656 ( 4958 PWs) bands (ev): -21.5548 -21.5548 -21.5127 -21.5127 -20.6646 -20.6646 -20.6632 -20.6632 -6.4194 -6.4194 -6.2845 -6.2845 -5.7718 -5.7718 -5.6223 -5.6223 -5.5485 -5.5485 -5.3972 -5.3972 -5.2879 -5.2879 -5.2499 -5.2499 -4.7672 -4.7672 -4.7522 -4.7522 -4.5695 -4.5695 -4.5258 -4.5258 -3.1085 -3.1085 -3.0683 -3.0683 4.1462 4.1462 4.2377 4.2377 4.8086 4.8086 5.0067 5.0067 5.1673 5.1673 5.4042 5.4042 9.1412 9.1412 9.5219 9.5219 9.7315 9.7315 9.9692 9.9692 10.0930 10.0930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4956 PWs) bands (ev): -21.5729 -21.5729 -21.4911 -21.4911 -20.6668 -20.6668 -20.6631 -20.6631 -6.5566 -6.5566 -6.2822 -6.2822 -5.8958 -5.8958 -5.6238 -5.6238 -5.5708 -5.5708 -5.3773 -5.3773 -5.2193 -5.2193 -5.1351 -5.1351 -4.8507 -4.8507 -4.6843 -4.6843 -4.5958 -4.5958 -4.5062 -4.5062 -3.0406 -3.0406 -2.9816 -2.9816 4.0761 4.0761 4.6103 4.6103 4.9697 4.9697 5.1792 5.1792 5.2867 5.2867 5.3512 5.3512 8.2803 8.2803 9.3815 9.3815 9.6931 9.6931 9.9943 9.9944 10.2033 10.2034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2656 ( 4970 PWs) bands (ev): -21.5527 -21.5527 -21.5118 -21.5118 -20.6659 -20.6659 -20.6640 -20.6640 -6.4340 -6.4340 -6.2992 -6.2992 -5.8773 -5.8773 -5.7321 -5.7321 -5.5717 -5.5717 -5.4098 -5.4098 -5.2494 -5.2494 -5.1676 -5.1676 -4.8186 -4.8186 -4.7523 -4.7523 -4.5533 -4.5533 -4.5202 -4.5202 -2.9506 -2.9506 -2.9209 -2.9209 4.0438 4.0438 4.2352 4.2352 4.9299 4.9299 5.0278 5.0278 5.2779 5.2779 5.3951 5.3951 8.8539 8.8539 9.4345 9.4345 9.9732 9.9732 10.4093 10.4093 10.5788 10.5789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4948 PWs) bands (ev): -21.5728 -21.5728 -21.4911 -21.4911 -20.6660 -20.6660 -20.6638 -20.6638 -6.5501 -6.5501 -6.2907 -6.2907 -5.8788 -5.8788 -5.7465 -5.7465 -5.4213 -5.4213 -5.3871 -5.3871 -5.2376 -5.2376 -5.1693 -5.1693 -4.7994 -4.7994 -4.6800 -4.6800 -4.5675 -4.5675 -4.5600 -4.5600 -3.0526 -3.0526 -2.9842 -2.9842 4.2567 4.2567 4.4801 4.4801 4.8639 4.8639 5.0920 5.0920 5.2378 5.2378 5.5611 5.5611 8.5884 8.5884 8.6953 8.6953 9.5410 9.5410 10.0951 10.0951 10.3060 10.3060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2656 ( 4972 PWs) bands (ev): -21.5526 -21.5526 -21.5119 -21.5119 -20.6655 -20.6655 -20.6644 -20.6644 -6.4332 -6.4332 -6.3017 -6.3017 -5.8885 -5.8885 -5.7732 -5.7732 -5.4902 -5.4902 -5.3939 -5.3939 -5.2811 -5.2811 -5.1827 -5.1827 -4.8226 -4.8226 -4.7017 -4.7017 -4.5595 -4.5595 -4.5521 -4.5521 -2.9723 -2.9723 -2.9091 -2.9091 4.1384 4.1384 4.2748 4.2748 4.8263 4.8263 5.0217 5.0217 5.2202 5.2202 5.3789 5.3789 9.1103 9.1103 9.3301 9.3301 9.7741 9.7741 10.3405 10.3406 10.5691 10.5694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5797 ev ! total energy = -294.21206133 Ry Harris-Foulkes estimate = -294.21206133 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -37.84671904 Ry hartree contribution = 36.89795092 Ry xc contribution = -111.06308589 Ry ewald contribution = -182.20020732 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2Te.save init_run : 0.73s CPU 0.82s WALL ( 1 calls) electrons : 14.65s CPU 14.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.49s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 11.89s CPU 12.12s WALL ( 9 calls) sum_band : 2.00s CPU 2.06s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.74s CPU 0.77s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 152 calls) cegterg : 11.57s CPU 11.77s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.46s WALL ( 72 calls) addusdens : 0.34s CPU 0.35s WALL ( 9 calls) Called by *egterg: h_psi : 6.50s CPU 6.71s WALL ( 405 calls) s_psi : 0.42s CPU 0.41s WALL ( 405 calls) g_psi : 0.01s CPU 0.01s WALL ( 325 calls) cdiaghg : 4.31s CPU 4.31s WALL ( 389 calls) cegterg:over : 0.29s CPU 0.32s WALL ( 325 calls) cegterg:upda : 0.18s CPU 0.19s WALL ( 325 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 72 calls) cdiaghg:chol : 0.24s CPU 0.19s WALL ( 389 calls) cdiaghg:inve : 0.07s CPU 0.10s WALL ( 389 calls) cdiaghg:para : 0.23s CPU 0.24s WALL ( 778 calls) Called by h_psi: h_psi:vloc : 5.58s CPU 5.76s WALL ( 405 calls) h_psi:vnl : 0.92s CPU 0.94s WALL ( 405 calls) add_vuspsi : 0.48s CPU 0.50s WALL ( 405 calls) General routines calbec : 0.53s CPU 0.56s WALL ( 477 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 6.32s CPU 6.57s WALL ( 56208 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.47s CPU 4.64s WALL ( 56553 calls) PWSCF : 17.97s CPU 19.43s WALL This run was terminated on: 8:57:30 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=