Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2: 1:50 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 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 65 37 10 4643 1993 278 Max 66 38 11 4652 2026 283 Sum 4751 2727 733 334739 144669 20197 bravais-lattice index = 14 lattice parameter (alat) = 12.5761 a.u. unit-cell volume = 4757.2245 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 12.576126 celldm(2)= 1.459204 celldm(3)= 1.639068 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 1.459204 0.000000 ) a(3) = ( 0.000000 0.000000 1.639068 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.685305 -0.000000 ) b(3) = ( 0.000000 0.000000 0.610103 ) PseudoPot. # 1 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. # 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 I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7296018 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8195342 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7296018 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8195342 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7296018 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8195342 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7296018 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8195342 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2033676), wk = 0.0740741 k( 3) = ( 0.0000000 0.2284351 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2284351 0.2033676), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2033676), wk = 0.1481481 k( 7) = ( 0.3333333 0.2284351 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2284351 0.2033676), 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 334739 G-vectors FFT dimensions: ( 72, 96, 108) Smooth grid: 144669 G-vectors FFT dimensions: ( 50, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.14 Mb ( 518, 144) NL pseudopotentials 2.15 Mb ( 259, 544) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4652) G-vector shells 0.02 Mb ( 2359) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.55 Mb ( 518, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.39 Mb ( 544, 2, 144) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 119.90766, renormalised to 120.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 9.4 total cpu time spent up to now is 30.2 secs total energy = -638.25808457 Ry Harris-Foulkes estimate = -638.36659392 Ry estimated scf accuracy < 0.19456208 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.9 total cpu time spent up to now is 40.2 secs total energy = -638.27500647 Ry Harris-Foulkes estimate = -638.34577116 Ry estimated scf accuracy < 0.12663970 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.1 total cpu time spent up to now is 49.8 secs total energy = -638.31060976 Ry Harris-Foulkes estimate = -638.31707195 Ry estimated scf accuracy < 0.01513418 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 3.8 total cpu time spent up to now is 59.6 secs total energy = -638.31351305 Ry Harris-Foulkes estimate = -638.31411433 Ry estimated scf accuracy < 0.00127336 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.06E-06, avg # of iterations = 9.1 total cpu time spent up to now is 72.2 secs total energy = -638.31385401 Ry Harris-Foulkes estimate = -638.31388116 Ry estimated scf accuracy < 0.00010347 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-08, avg # of iterations = 2.9 total cpu time spent up to now is 81.7 secs total energy = -638.31388344 Ry Harris-Foulkes estimate = -638.31388662 Ry estimated scf accuracy < 0.00001208 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 90.6 secs total energy = -638.31388658 Ry Harris-Foulkes estimate = -638.31388644 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 2.9 total cpu time spent up to now is 100.3 secs total energy = -638.31388676 Ry Harris-Foulkes estimate = -638.31388673 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-11, avg # of iterations = 2.1 total cpu time spent up to now is 109.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18113 PWs) bands (ev): -23.1032 -23.1032 -23.1028 -23.1028 -23.1014 -23.1014 -23.1012 -23.1012 -10.0836 -10.0836 -9.9137 -9.9137 -9.8534 -9.8534 -9.7801 -9.7801 -8.8576 -8.8576 -8.8387 -8.8387 -8.8363 -8.8363 -8.5643 -8.5643 -8.0784 -8.0784 -7.9946 -7.9946 -7.9775 -7.9775 -7.9352 -7.9352 -7.7991 -7.7991 -7.7932 -7.7932 -7.7466 -7.7466 -7.7389 -7.7389 -6.9665 -6.9665 -6.9498 -6.9498 -6.9376 -6.9376 -6.9329 -6.9329 -6.9289 -6.9289 -6.9160 -6.9160 -6.8768 -6.8768 -6.8554 -6.8554 -1.4695 -1.4695 -1.3740 -1.3740 -1.1593 -1.1593 -1.0907 -1.0907 -0.1939 -0.1939 -0.0342 -0.0342 0.3531 0.3531 0.4412 0.4412 0.4823 0.4823 0.6076 0.6076 0.6597 0.6597 0.6829 0.6829 0.8568 0.8568 1.0071 1.0071 1.1351 1.1351 1.2019 1.2019 1.3622 1.3622 1.4640 1.4640 1.5726 1.5726 1.6191 1.6191 1.6496 1.6496 1.8344 1.8344 1.9546 1.9546 1.9770 1.9770 2.0228 2.0228 2.0881 2.0881 2.1640 2.1640 2.3138 2.3138 2.4759 2.4759 2.5972 2.5972 2.6486 2.6486 2.7244 2.7244 4.4898 4.4898 4.6264 4.6264 4.6775 4.6775 4.9335 4.9335 6.7892 6.7892 7.3949 7.3949 8.1451 8.1451 8.1662 8.1662 8.2248 8.2248 8.2423 8.2423 8.2477 8.2477 8.4161 8.4163 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 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 0.2034 ( 18064 PWs) bands (ev): -23.1031 -23.1031 -23.1029 -23.1029 -23.1013 -23.1013 -23.1012 -23.1012 -10.0502 -10.0502 -9.9683 -9.9683 -9.8336 -9.8336 -9.7949 -9.7949 -8.8493 -8.8493 -8.8404 -8.8404 -8.7448 -8.7448 -8.6116 -8.6116 -8.0648 -8.0648 -8.0289 -8.0289 -8.0208 -8.0208 -7.9789 -7.9789 -7.7759 -7.7759 -7.7717 -7.7717 -7.7430 -7.7430 -7.7321 -7.7321 -6.9569 -6.9569 -6.9488 -6.9488 -6.9373 -6.9373 -6.9267 -6.9267 -6.9187 -6.9187 -6.9134 -6.9134 -6.8789 -6.8789 -6.8644 -6.8644 -1.3838 -1.3838 -1.3041 -1.3041 -1.2286 -1.2286 -1.1592 -1.1592 -0.1491 -0.1491 -0.0614 -0.0614 0.2792 0.2792 0.3154 0.3154 0.4288 0.4288 0.4775 0.4775 0.6438 0.6438 0.7477 0.7477 1.0170 1.0170 1.0543 1.0543 1.1162 1.1162 1.1653 1.1653 1.3746 1.3746 1.4330 1.4330 1.4936 1.4936 1.7653 1.7653 1.8029 1.8029 1.8804 1.8804 1.9573 1.9573 2.0385 2.0385 2.0749 2.0749 2.0900 2.0900 2.1968 2.1968 2.3037 2.3037 2.4209 2.4209 2.5641 2.5641 2.6721 2.6721 2.7367 2.7367 4.4376 4.4376 4.5255 4.5255 4.5866 4.5866 4.7191 4.7191 7.1362 7.1362 7.6777 7.6777 7.7020 7.7020 8.2151 8.2151 8.2322 8.2322 8.3029 8.3029 8.3099 8.3099 8.3757 8.3757 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 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 0.2284-0.0000 ( 18086 PWs) bands (ev): -23.1031 -23.1031 -23.1029 -23.1029 -23.1013 -23.1013 -23.1012 -23.1012 -10.0541 -10.0541 -9.9779 -9.9779 -9.8193 -9.8193 -9.7909 -9.7909 -8.8658 -8.8658 -8.8509 -8.8509 -8.7321 -8.7321 -8.6096 -8.6096 -8.0745 -8.0745 -8.0266 -8.0266 -8.0023 -8.0023 -7.9672 -7.9672 -7.7843 -7.7843 -7.7718 -7.7718 -7.7420 -7.7420 -7.7323 -7.7323 -6.9591 -6.9591 -6.9528 -6.9528 -6.9335 -6.9335 -6.9273 -6.9273 -6.9201 -6.9201 -6.9099 -6.9099 -6.8840 -6.8840 -6.8663 -6.8663 -1.4421 -1.4421 -1.3887 -1.3887 -1.1369 -1.1369 -1.1052 -1.1052 -0.1444 -0.1444 -0.0676 -0.0676 0.3178 0.3178 0.3480 0.3480 0.4575 0.4575 0.4981 0.4981 0.6802 0.6802 0.7305 0.7305 0.9067 0.9067 1.0167 1.0167 1.0912 1.0912 1.1901 1.1901 1.3983 1.3983 1.4449 1.4449 1.5285 1.5285 1.6484 1.6484 1.7171 1.7171 1.8042 1.8042 1.9478 1.9478 2.0289 2.0289 2.0909 2.0909 2.1602 2.1602 2.2419 2.2419 2.3630 2.3630 2.4748 2.4748 2.5046 2.5046 2.6818 2.6818 2.7570 2.7570 4.4273 4.4273 4.4873 4.4873 4.6310 4.6310 4.7544 4.7544 7.1952 7.1952 7.5669 7.5669 8.1241 8.1241 8.1280 8.1280 8.1479 8.1479 8.3158 8.3158 8.4806 8.4807 8.5544 8.5548 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 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 0.2284 0.2034 ( 18077 PWs) bands (ev): -23.1030 -23.1030 -23.1029 -23.1029 -23.1013 -23.1013 -23.1013 -23.1013 -10.0308 -10.0308 -9.9890 -9.9890 -9.8306 -9.8306 -9.8100 -9.8100 -8.8317 -8.8317 -8.8123 -8.8123 -8.7140 -8.7140 -8.6390 -8.6390 -8.0714 -8.0714 -8.0503 -8.0503 -8.0415 -8.0415 -8.0160 -8.0160 -7.7601 -7.7601 -7.7556 -7.7556 -7.7374 -7.7374 -7.7312 -7.7312 -6.9558 -6.9558 -6.9520 -6.9520 -6.9352 -6.9352 -6.9308 -6.9308 -6.9099 -6.9099 -6.9028 -6.9028 -6.8768 -6.8768 -6.8680 -6.8680 -1.3711 -1.3711 -1.3304 -1.3304 -1.2228 -1.2228 -1.1900 -1.1900 -0.1453 -0.1453 -0.1071 -0.1071 0.3111 0.3111 0.4394 0.4394 0.4642 0.4642 0.4855 0.4855 0.6194 0.6194 0.6824 0.6824 0.9712 0.9712 1.0495 1.0495 1.1203 1.1203 1.2056 1.2056 1.4161 1.4161 1.5327 1.5327 1.5854 1.5854 1.7261 1.7261 1.8014 1.8014 1.8683 1.8683 1.9346 1.9346 1.9502 1.9502 2.0465 2.0465 2.0974 2.0974 2.1453 2.1453 2.2680 2.2680 2.4405 2.4405 2.5164 2.5164 2.6071 2.6071 2.6700 2.6700 4.4943 4.4943 4.5836 4.5836 4.6558 4.6558 4.7843 4.7843 7.3692 7.3692 7.7456 7.7456 7.7846 7.7846 8.0468 8.0468 8.3118 8.3118 8.3989 8.3990 8.4162 8.4163 8.5306 8.5307 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 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 = 0.3333-0.0000-0.0000 ( 18072 PWs) bands (ev): -23.1026 -23.1026 -23.1024 -23.1024 -23.1017 -23.1017 -23.1016 -23.1016 -10.0329 -10.0329 -9.9179 -9.9179 -9.8785 -9.8785 -9.8120 -9.8120 -8.8749 -8.8749 -8.8687 -8.8687 -8.7854 -8.7854 -8.6471 -8.6471 -8.0483 -8.0483 -8.0020 -8.0020 -7.9755 -7.9755 -7.9478 -7.9478 -7.7953 -7.7953 -7.7835 -7.7835 -7.7407 -7.7407 -7.7152 -7.7152 -6.9551 -6.9551 -6.9474 -6.9474 -6.9319 -6.9319 -6.9259 -6.9259 -6.9064 -6.9064 -6.9027 -6.9027 -6.8733 -6.8733 -6.8509 -6.8509 -1.4356 -1.4356 -1.3946 -1.3946 -1.1735 -1.1735 -1.1366 -1.1366 -0.0814 -0.0814 -0.0325 -0.0325 0.0553 0.0553 0.1964 0.1964 0.4950 0.4950 0.5781 0.5781 0.6084 0.6084 0.7319 0.7319 0.8781 0.8781 0.9539 0.9539 1.1921 1.1921 1.3354 1.3354 1.4375 1.4375 1.5256 1.5256 1.5946 1.5946 1.7356 1.7356 1.7563 1.7563 1.8345 1.8345 1.8929 1.8929 1.9650 1.9650 2.0170 2.0170 2.1550 2.1550 2.2170 2.2170 2.3370 2.3370 2.4751 2.4751 2.4845 2.4845 2.6653 2.6653 2.7529 2.7529 4.5393 4.5393 4.5968 4.5968 4.7404 4.7404 4.8652 4.8652 7.5849 7.5849 7.6291 7.6291 8.1731 8.1731 8.1795 8.1795 8.2289 8.2290 8.3628 8.3628 8.4946 8.4948 8.5627 8.5788 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 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 = 0.3333-0.0000 0.2034 ( 18087 PWs) bands (ev): -23.1025 -23.1025 -23.1025 -23.1025 -23.1017 -23.1017 -23.1016 -23.1016 -10.0017 -10.0017 -9.9266 -9.9266 -9.8933 -9.8933 -9.8398 -9.8398 -8.8434 -8.8434 -8.8005 -8.8005 -8.7887 -8.7887 -8.6840 -8.6840 -8.0519 -8.0519 -8.0244 -8.0244 -8.0178 -8.0178 -7.9911 -7.9911 -7.7704 -7.7704 -7.7617 -7.7617 -7.7378 -7.7378 -7.7108 -7.7108 -6.9466 -6.9466 -6.9331 -6.9331 -6.9300 -6.9300 -6.9238 -6.9238 -6.9045 -6.9045 -6.8983 -6.8983 -6.8822 -6.8822 -6.8566 -6.8566 -1.3561 -1.3561 -1.3185 -1.3185 -1.2237 -1.2237 -1.1872 -1.1872 -0.1612 -0.1612 -0.0925 -0.0925 0.0111 0.0111 0.0825 0.0825 0.4427 0.4427 0.5453 0.5453 0.7116 0.7116 0.8056 0.8056 0.9256 0.9256 1.0088 1.0088 1.1732 1.1732 1.2804 1.2804 1.4554 1.4554 1.5791 1.5791 1.6677 1.6677 1.7306 1.7306 1.8457 1.8457 1.9044 1.9044 1.9517 1.9517 2.0007 2.0007 2.0381 2.0381 2.1319 2.1319 2.1786 2.1786 2.2805 2.2805 2.4611 2.4611 2.5400 2.5400 2.6058 2.6058 2.7106 2.7106 4.5093 4.5093 4.5795 4.5795 4.6309 4.6309 4.7455 4.7455 7.6671 7.6671 7.8063 7.8063 7.9829 7.9829 8.1429 8.1429 8.3760 8.3760 8.3954 8.3955 8.4910 8.4910 8.6083 8.6084 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 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 0.2284-0.0000 ( 18083 PWs) bands (ev): -23.1025 -23.1025 -23.1025 -23.1025 -23.1017 -23.1017 -23.1016 -23.1016 -10.0129 -10.0129 -9.9611 -9.9611 -9.8523 -9.8523 -9.8246 -9.8246 -8.8722 -8.8722 -8.8639 -8.8639 -8.7332 -8.7332 -8.6655 -8.6655 -8.0505 -8.0505 -8.0196 -8.0196 -8.0055 -8.0055 -7.9777 -7.9777 -7.7872 -7.7872 -7.7651 -7.7651 -7.7309 -7.7309 -7.7145 -7.7145 -6.9494 -6.9494 -6.9364 -6.9364 -6.9286 -6.9286 -6.9252 -6.9252 -6.9054 -6.9054 -6.8964 -6.8964 -6.8802 -6.8802 -6.8609 -6.8609 -1.4165 -1.4165 -1.3884 -1.3884 -1.1425 -1.1425 -1.1241 -1.1241 -0.1927 -0.1927 -0.0909 -0.0909 0.0360 0.0360 0.1658 0.1658 0.4197 0.4197 0.5444 0.5444 0.6918 0.6918 0.8024 0.8024 0.9567 0.9567 1.0413 1.0413 1.2062 1.2062 1.2649 1.2649 1.4151 1.4151 1.4456 1.4456 1.6469 1.6469 1.6789 1.6789 1.7623 1.7623 1.8525 1.8525 1.9005 1.9005 1.9805 1.9805 2.1094 2.1094 2.1327 2.1327 2.2065 2.2065 2.3092 2.3092 2.5000 2.5000 2.5525 2.5525 2.7113 2.7113 2.7527 2.7527 4.4923 4.4923 4.5224 4.5224 4.6891 4.6891 4.7751 4.7751 7.7598 7.7598 7.8464 7.8464 8.1572 8.1572 8.1868 8.1868 8.3854 8.3854 8.4729 8.4729 8.5015 8.5015 8.5293 8.5293 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 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 0.2284 0.2034 ( 18088 PWs) bands (ev): -23.1025 -23.1025 -23.1025 -23.1025 -23.1017 -23.1017 -23.1016 -23.1016 -9.9880 -9.9880 -9.9531 -9.9531 -9.8766 -9.8766 -9.8525 -9.8525 -8.8273 -8.8273 -8.8072 -8.8072 -8.7447 -8.7447 -8.6950 -8.6950 -8.0596 -8.0596 -8.0443 -8.0443 -8.0348 -8.0348 -8.0203 -8.0203 -7.7594 -7.7594 -7.7466 -7.7466 -7.7329 -7.7329 -7.7126 -7.7126 -6.9446 -6.9446 -6.9362 -6.9362 -6.9312 -6.9312 -6.9249 -6.9249 -6.8963 -6.8963 -6.8904 -6.8904 -6.8773 -6.8773 -6.8611 -6.8611 -1.3579 -1.3579 -1.3385 -1.3385 -1.2253 -1.2253 -1.2099 -1.2099 -0.1368 -0.1368 -0.0754 -0.0754 0.0240 0.0240 0.1203 0.1203 0.5212 0.5212 0.5782 0.5782 0.7191 0.7191 0.7838 0.7838 0.9111 0.9111 0.9872 0.9872 1.1849 1.1849 1.2409 1.2409 1.4595 1.4595 1.5156 1.5156 1.6108 1.6108 1.7026 1.7026 1.7784 1.7784 1.8676 1.8676 1.9568 1.9568 1.9960 1.9960 2.0301 2.0301 2.1501 2.1501 2.1877 2.1877 2.2570 2.2570 2.4877 2.4877 2.5555 2.5555 2.6534 2.6534 2.7074 2.7074 4.5565 4.5565 4.6033 4.6033 4.6953 4.6953 4.7657 4.7657 7.8372 7.8372 7.9868 7.9868 8.0661 8.0661 8.1886 8.1886 8.3586 8.3586 8.4234 8.4234 8.5204 8.5204 8.6323 8.6324 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 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 3.6925 ev ! total energy = -638.31388677 Ry Harris-Foulkes estimate = -638.31388677 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.34144699 Ry hartree contribution = 74.98985545 Ry xc contribution = -266.80052509 Ry ewald contribution = -384.16177015 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbI3.save init_run : 3.22s CPU 3.42s WALL ( 1 calls) electrons : 101.15s CPU 103.51s WALL ( 1 calls) Called by init_run: wfcinit : 2.60s CPU 2.71s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 86.25s CPU 86.97s WALL ( 10 calls) sum_band : 12.36s CPU 13.23s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.14s WALL ( 10 calls) newd : 2.38s CPU 3.16s WALL ( 10 calls) mix_rho : 0.08s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.21s WALL ( 168 calls) cegterg : 82.34s CPU 83.02s WALL ( 80 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.55s WALL ( 80 calls) addusdens : 1.06s CPU 1.85s WALL ( 10 calls) Called by *egterg: h_psi : 50.59s CPU 51.15s WALL ( 448 calls) s_psi : 6.77s CPU 6.74s WALL ( 448 calls) g_psi : 0.05s CPU 0.06s WALL ( 360 calls) cdiaghg : 18.66s CPU 18.80s WALL ( 432 calls) cegterg:over : 3.26s CPU 3.25s WALL ( 360 calls) cegterg:upda : 2.57s CPU 2.58s WALL ( 360 calls) cegterg:last : 0.82s CPU 0.85s WALL ( 80 calls) cdiaghg:chol : 0.81s CPU 0.83s WALL ( 432 calls) cdiaghg:inve : 0.61s CPU 0.65s WALL ( 432 calls) cdiaghg:para : 1.36s CPU 1.40s WALL ( 864 calls) Called by h_psi: h_psi:vloc : 40.16s CPU 40.65s WALL ( 448 calls) h_psi:vnl : 10.34s CPU 10.42s WALL ( 448 calls) add_vuspsi : 5.43s CPU 5.49s WALL ( 448 calls) General routines calbec : 6.67s CPU 6.67s WALL ( 528 calls) fft : 0.43s CPU 0.43s WALL ( 304 calls) ffts : 0.06s CPU 0.06s WALL ( 80 calls) fftw : 45.31s CPU 46.09s WALL ( 149204 calls) interpolate : 0.16s CPU 0.17s WALL ( 80 calls) Parallel routines fft_scatter : 28.46s CPU 28.86s WALL ( 149588 calls) PWSCF : 1m50.53s CPU 1m55.23s WALL This run was terminated on: 2: 3:45 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=