Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:34 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 30 8 1679 653 103 Max 58 31 9 1682 678 109 Sum 2053 1099 313 60495 23973 3839 bravais-lattice index = 14 lattice parameter (alat) = 10.6685 a.u. unit-cell volume = 858.6143 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 10.668525 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 Se 6.00 78.96000 Se( 1.00) Rb 9.00 85.46780 Rb( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 60495 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 23973 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 176, 32) NL pseudopotentials 0.11 Mb ( 88, 82) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1681) G-vector shells 0.00 Mb ( 444) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 176, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 23.95423, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 24.6 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 3.7 secs total energy = -139.31031951 Ry Harris-Foulkes estimate = -139.51421304 Ry estimated scf accuracy < 0.28588177 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 3.1 total cpu time spent up to now is 5.0 secs total energy = -139.38286578 Ry Harris-Foulkes estimate = -139.48880828 Ry estimated scf accuracy < 0.20813646 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 2.2 total cpu time spent up to now is 6.1 secs total energy = -139.42974667 Ry Harris-Foulkes estimate = -139.42979775 Ry estimated scf accuracy < 0.00285532 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 6.1 total cpu time spent up to now is 7.8 secs total energy = -139.43043075 Ry Harris-Foulkes estimate = -139.43044816 Ry estimated scf accuracy < 0.00004674 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.8 total cpu time spent up to now is 9.2 secs total energy = -139.43044133 Ry Harris-Foulkes estimate = -139.43044075 Ry estimated scf accuracy < 0.00000196 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-09, avg # of iterations = 2.4 total cpu time spent up to now is 10.5 secs total energy = -139.43044204 Ry Harris-Foulkes estimate = -139.43044201 Ry estimated scf accuracy < 0.00000018 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-10, avg # of iterations = 2.1 total cpu time spent up to now is 11.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): -23.2698 -23.2698 -23.1858 -23.1858 -8.0957 -8.0957 -7.8174 -7.8174 -7.2471 -7.2471 -7.2471 -7.2471 -7.0478 -7.0478 -6.9273 -6.9273 -6.9273 -6.9273 2.4971 2.4971 2.7831 2.7831 2.7831 2.7831 4.9101 4.9101 7.6253 7.6253 7.6253 7.6253 9.5886 9.5886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 2981 PWs) bands (ev): -23.2614 -23.2614 -23.1936 -23.1936 -8.0805 -8.0805 -7.8943 -7.8943 -7.3109 -7.3109 -7.2216 -7.2216 -7.1838 -7.1838 -6.9628 -6.9628 -6.6632 -6.6632 2.4563 2.4563 2.7262 2.7262 2.8517 2.8517 5.6439 5.6439 7.7453 7.7453 7.7567 7.7567 8.8776 8.8776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 2989 PWs) bands (ev): -23.2399 -23.2399 -23.2140 -23.2140 -8.0876 -8.0876 -7.9767 -7.9767 -7.4539 -7.4539 -7.1503 -7.1503 -7.1348 -7.1348 -7.0502 -7.0502 -6.4795 -6.4795 2.4304 2.4304 2.7884 2.7884 2.9676 2.9676 6.7935 6.7935 7.8327 7.8327 8.0702 8.0702 8.0986 8.0986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 2981 PWs) bands (ev): -23.2614 -23.2614 -23.1936 -23.1936 -8.0805 -8.0805 -7.8943 -7.8943 -7.3109 -7.3109 -7.2216 -7.2216 -7.1838 -7.1838 -6.9628 -6.9628 -6.6632 -6.6632 2.4563 2.4563 2.7262 2.7262 2.8517 2.8517 5.6439 5.6439 7.7453 7.7453 7.7567 7.7567 8.8775 8.8776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 2982 PWs) bands (ev): -23.2596 -23.2596 -23.1951 -23.1951 -8.0787 -8.0787 -7.9430 -7.9430 -7.2991 -7.2991 -7.2778 -7.2778 -7.1593 -7.1593 -6.9085 -6.9085 -6.6475 -6.6475 2.3746 2.3746 2.7621 2.7621 2.8997 2.8997 5.8843 5.8843 7.4027 7.4027 7.9018 7.9018 9.4043 9.4043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 2995 PWs) bands (ev): -23.2451 -23.2451 -23.2086 -23.2086 -8.1129 -8.1129 -8.0175 -8.0175 -7.4279 -7.4279 -7.2396 -7.2396 -7.0726 -7.0726 -6.9465 -6.9465 -6.5016 -6.5016 2.3628 2.3628 2.8149 2.8149 2.9783 2.9783 6.6146 6.6146 7.4504 7.4504 8.2585 8.2585 8.4587 8.4587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 3010 PWs) bands (ev): -23.2294 -23.2294 -23.2241 -23.2241 -8.1549 -8.1549 -7.9935 -7.9935 -7.4837 -7.4837 -7.1998 -7.1998 -7.0381 -7.0381 -7.0012 -7.0012 -6.4543 -6.4543 2.4982 2.4982 2.7621 2.7621 2.9679 2.9679 6.6776 6.6776 7.7155 7.7155 8.3631 8.3631 8.4133 8.4133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 2998 PWs) bands (ev): -23.2496 -23.2496 -23.2046 -23.2046 -8.0919 -8.0919 -7.9724 -7.9724 -7.4203 -7.4203 -7.1999 -7.1999 -7.1343 -7.1343 -6.9693 -6.9693 -6.5346 -6.5346 2.4376 2.4376 2.7585 2.7585 2.9094 2.9094 6.4169 6.4169 7.6154 7.6154 7.9122 7.9122 8.8724 8.8725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 2989 PWs) bands (ev): -23.2399 -23.2399 -23.2140 -23.2140 -8.0876 -8.0876 -7.9767 -7.9767 -7.4539 -7.4539 -7.1503 -7.1503 -7.1348 -7.1348 -7.0502 -7.0502 -6.4795 -6.4795 2.4304 2.4304 2.7884 2.7884 2.9676 2.9676 6.7935 6.7935 7.8327 7.8327 8.0702 8.0702 8.0986 8.0986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 2995 PWs) bands (ev): -23.2451 -23.2451 -23.2086 -23.2086 -8.1129 -8.1129 -8.0175 -8.0175 -7.4279 -7.4279 -7.2396 -7.2396 -7.0726 -7.0726 -6.9465 -6.9465 -6.5016 -6.5016 2.3628 2.3628 2.8149 2.8149 2.9783 2.9783 6.6146 6.6146 7.4504 7.4504 8.2585 8.2585 8.4587 8.4588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 3002 PWs) bands (ev): -23.2431 -23.2431 -23.2100 -23.2100 -8.1820 -8.1820 -8.0695 -8.0695 -7.3801 -7.3801 -7.3299 -7.3299 -6.9866 -6.9866 -6.8782 -6.8782 -6.4752 -6.4752 2.2143 2.2143 2.9337 2.9337 3.0799 3.0799 6.3186 6.3186 7.7674 7.7674 8.1375 8.1376 8.5340 8.5340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 3008 PWs) bands (ev): -23.2350 -23.2350 -23.2179 -23.2179 -8.2191 -8.2191 -8.0389 -8.0389 -7.4525 -7.4525 -7.2703 -7.2703 -6.9618 -6.9618 -6.9157 -6.9157 -6.4481 -6.4481 2.3389 2.3389 2.8793 2.8793 3.0485 3.0485 6.2803 6.2803 7.6742 7.6742 8.6153 8.6153 8.8385 8.8385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 3010 PWs) bands (ev): -23.2294 -23.2294 -23.2241 -23.2241 -8.1549 -8.1549 -7.9935 -7.9935 -7.4837 -7.4837 -7.1998 -7.1998 -7.0381 -7.0381 -7.0012 -7.0012 -6.4543 -6.4543 2.4982 2.4982 2.7621 2.7621 2.9679 2.9679 6.6776 6.6776 7.7155 7.7155 8.3631 8.3631 8.4133 8.4133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 2995 PWs) bands (ev): -23.2451 -23.2451 -23.2086 -23.2086 -8.1129 -8.1129 -8.0175 -8.0175 -7.4279 -7.4279 -7.2396 -7.2396 -7.0726 -7.0726 -6.9465 -6.9465 -6.5016 -6.5016 2.3628 2.3628 2.8149 2.8149 2.9783 2.9783 6.6146 6.6146 7.4504 7.4504 8.2585 8.2585 8.4587 8.4587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0000 ( 2998 PWs) bands (ev): -23.2496 -23.2496 -23.2046 -23.2046 -8.0919 -8.0919 -7.9724 -7.9724 -7.4203 -7.4203 -7.1999 -7.1999 -7.1343 -7.1343 -6.9693 -6.9693 -6.5346 -6.5346 2.4376 2.4376 2.7585 2.7585 2.9094 2.9094 6.4169 6.4169 7.6154 7.6154 7.9122 7.9122 8.8723 8.8724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 3010 PWs) bands (ev): -23.2335 -23.2335 -23.2196 -23.2196 -8.1975 -8.1975 -8.0189 -8.0189 -7.4720 -7.4720 -7.2397 -7.2397 -6.9902 -6.9902 -6.9431 -6.9431 -6.4527 -6.4527 2.4502 2.4502 2.7701 2.7701 3.0209 3.0209 6.4195 6.4195 7.9830 7.9830 8.0419 8.0419 8.6680 8.6681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 3010 PWs) bands (ev): -23.2294 -23.2294 -23.2241 -23.2241 -8.1549 -8.1549 -7.9935 -7.9935 -7.4837 -7.4837 -7.1998 -7.1998 -7.0381 -7.0381 -7.0012 -7.0012 -6.4543 -6.4543 2.4982 2.4982 2.7621 2.7621 2.9679 2.9679 6.6776 6.6776 7.7155 7.7155 8.3630 8.3631 8.4133 8.4133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 3010 PWs) bands (ev): -23.2335 -23.2335 -23.2196 -23.2196 -8.1975 -8.1975 -8.0189 -8.0189 -7.4720 -7.4720 -7.2397 -7.2397 -6.9902 -6.9902 -6.9431 -6.9431 -6.4527 -6.4527 2.4502 2.4502 2.7701 2.7701 3.0209 3.0209 6.4195 6.4195 7.9830 7.9830 8.0419 8.0419 8.6680 8.6680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 3008 PWs) bands (ev): -23.2350 -23.2350 -23.2179 -23.2179 -8.2191 -8.2191 -8.0389 -8.0389 -7.4525 -7.4525 -7.2703 -7.2703 -6.9618 -6.9618 -6.9157 -6.9157 -6.4481 -6.4481 2.3389 2.3389 2.8793 2.8793 3.0485 3.0485 6.2803 6.2803 7.6742 7.6742 8.6153 8.6153 8.8385 8.8385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4447 ev ! total energy = -139.43044209 Ry Harris-Foulkes estimate = -139.43044208 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.73984218 Ry hartree contribution = 24.91892031 Ry xc contribution = -45.25896104 Ry ewald contribution = -83.35055918 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Rb2Se.save init_run : 0.57s CPU 0.64s WALL ( 1 calls) electrons : 9.40s CPU 12.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.39s CPU 0.41s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 7.59s CPU 7.73s WALL ( 7 calls) sum_band : 1.46s CPU 1.47s WALL ( 7 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 : 0.31s CPU 0.32s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 285 calls) cegterg : 7.31s CPU 7.42s WALL ( 133 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.28s WALL ( 133 calls) addusdens : 0.17s CPU 0.17s WALL ( 7 calls) Called by *egterg: h_psi : 5.22s CPU 5.34s WALL ( 639 calls) s_psi : 0.17s CPU 0.14s WALL ( 639 calls) g_psi : 0.01s CPU 0.01s WALL ( 487 calls) cdiaghg : 1.86s CPU 1.89s WALL ( 620 calls) cegterg:over : 0.09s CPU 0.13s WALL ( 487 calls) cegterg:upda : 0.10s CPU 0.11s WALL ( 487 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 133 calls) cdiaghg:chol : 0.12s CPU 0.10s WALL ( 620 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 620 calls) cdiaghg:para : 0.11s CPU 0.12s WALL ( 1240 calls) Called by h_psi: h_psi:vloc : 4.86s CPU 4.97s WALL ( 639 calls) h_psi:vnl : 0.34s CPU 0.36s WALL ( 639 calls) add_vuspsi : 0.18s CPU 0.18s WALL ( 639 calls) General routines calbec : 0.21s CPU 0.22s WALL ( 772 calls) fft : 0.06s CPU 0.08s WALL ( 232 calls) ffts : 0.00s CPU 0.01s WALL ( 60 calls) fftw : 5.35s CPU 5.47s WALL ( 57100 calls) interpolate : 0.01s CPU 0.03s WALL ( 60 calls) Parallel routines fft_scatter : 1.64s CPU 1.74s WALL ( 57392 calls) PWSCF : 11.70s CPU 15.54s WALL This run was terminated on: 21: 8:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=