Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36: 0 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 69 69 18 4217 4217 592 Max 71 71 19 4221 4221 603 Sum 2501 2501 673 151839 151839 21543 bravais-lattice index = 14 lattice parameter (alat) = 8.7230 a.u. unit-cell volume = 1075.8354 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.722975 celldm(2)= 1.000000 celldm(3)= 1.620884 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 1.620884 ) 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 0.616947 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) Rb 9.00 85.46780 Rb( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2056491), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2056491), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2056491), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2056491), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2056491), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2056491), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 151839 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 1072, 44) NL pseudopotentials 1.01 Mb ( 536, 124) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4219) G-vector shells 0.02 Mb ( 2016) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 1072, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 35.94494, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.28E-04, avg # of iterations = 1.8 total cpu time spent up to now is 8.9 secs total energy = -190.13092693 Ry Harris-Foulkes estimate = -190.36798943 Ry estimated scf accuracy < 0.32754772 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-04, avg # of iterations = 4.0 total cpu time spent up to now is 12.4 secs total energy = -190.18159969 Ry Harris-Foulkes estimate = -190.34214573 Ry estimated scf accuracy < 0.32229708 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-04, avg # of iterations = 2.5 total cpu time spent up to now is 15.3 secs total energy = -190.25912189 Ry Harris-Foulkes estimate = -190.26712046 Ry estimated scf accuracy < 0.01910791 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18.3 secs total energy = -190.26332733 Ry Harris-Foulkes estimate = -190.26359398 Ry estimated scf accuracy < 0.00132560 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-06, avg # of iterations = 2.7 total cpu time spent up to now is 21.2 secs total energy = -190.26354802 Ry Harris-Foulkes estimate = -190.26356044 Ry estimated scf accuracy < 0.00005253 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 24.1 secs total energy = -190.26355784 Ry Harris-Foulkes estimate = -190.26355764 Ry estimated scf accuracy < 0.00000306 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-09, avg # of iterations = 2.4 total cpu time spent up to now is 26.9 secs total energy = -190.26355889 Ry Harris-Foulkes estimate = -190.26355882 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 2.2 total cpu time spent up to now is 29.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18897 PWs) bands (ev): -40.9573 -40.9573 -40.9512 -40.9512 -22.5006 -22.5006 -22.4500 -22.4500 -7.3464 -7.3464 -7.2328 -7.2328 -7.0024 -7.0024 -6.7563 -6.7563 -6.4133 -6.4133 -6.4106 -6.4106 -6.1986 -6.1986 -6.0488 -6.0488 2.3749 2.3749 2.7978 2.7978 2.9707 2.9707 3.4351 3.4351 3.7927 3.7927 3.9281 3.9281 6.2656 6.2656 7.2494 7.2494 7.8898 7.8898 8.3369 8.3369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2056 ( 18986 PWs) bands (ev): -40.9573 -40.9573 -40.9512 -40.9512 -22.5004 -22.5004 -22.4501 -22.4501 -7.4299 -7.4299 -7.2825 -7.2825 -6.8858 -6.8858 -6.7319 -6.7319 -6.4501 -6.4501 -6.4072 -6.4072 -6.2021 -6.2021 -5.9810 -5.9810 2.2832 2.2832 2.7577 2.7577 2.9267 2.9267 3.0725 3.0725 3.7521 3.7521 3.9776 3.9776 7.1732 7.1732 7.2379 7.2379 8.2886 8.2886 8.3363 8.3363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 18970 PWs) bands (ev): -40.9567 -40.9567 -40.9518 -40.9518 -22.4939 -22.4939 -22.4529 -22.4529 -7.4225 -7.4225 -7.2421 -7.2421 -7.0809 -7.0809 -6.7187 -6.7187 -6.4499 -6.4499 -6.3054 -6.3054 -6.1430 -6.1430 -6.0429 -6.0429 2.3681 2.3681 2.5477 2.5477 2.9579 2.9579 3.1346 3.1346 3.6269 3.6269 3.8102 3.8102 7.0204 7.0204 7.6343 7.6343 7.9773 7.9773 8.7761 8.7763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2056 ( 18960 PWs) bands (ev): -40.9567 -40.9567 -40.9518 -40.9518 -22.4938 -22.4938 -22.4531 -22.4531 -7.5038 -7.5038 -7.2722 -7.2722 -7.0099 -7.0099 -6.6965 -6.6965 -6.4395 -6.4395 -6.3290 -6.3290 -6.1269 -6.1269 -5.9874 -5.9874 2.1547 2.1547 2.3880 2.3880 2.9031 2.9031 3.2816 3.2816 3.5847 3.5847 3.7686 3.7686 7.4005 7.4005 7.7929 7.7929 8.4312 8.4312 8.6337 8.6337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 18994 PWs) bands (ev): -40.9551 -40.9551 -40.9533 -40.9533 -22.4782 -22.4782 -22.4626 -22.4626 -7.4912 -7.4912 -7.4256 -7.4256 -6.9497 -6.9497 -6.7976 -6.7976 -6.3882 -6.3882 -6.2707 -6.2707 -6.0729 -6.0729 -6.0005 -6.0005 2.0315 2.0315 2.2271 2.2271 3.0233 3.0233 3.1742 3.1742 3.3521 3.3521 3.5976 3.5976 7.8418 7.8418 8.0853 8.0853 8.6175 8.6175 8.6867 8.6867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2056 ( 18990 PWs) bands (ev): -40.9552 -40.9552 -40.9533 -40.9533 -22.4782 -22.4782 -22.4626 -22.4626 -7.5485 -7.5485 -7.4502 -7.4502 -6.9232 -6.9232 -6.7855 -6.7855 -6.3430 -6.3430 -6.2511 -6.2511 -6.0666 -6.0666 -5.9870 -5.9870 1.8366 1.8366 2.0713 2.0713 3.0449 3.0449 3.2152 3.2152 3.3789 3.3789 3.6043 3.6043 7.7036 7.7036 8.1127 8.1127 8.6745 8.6745 8.8685 8.8685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 18986 PWs) bands (ev): -40.9562 -40.9562 -40.9522 -40.9522 -22.4882 -22.4882 -22.4550 -22.4550 -7.4211 -7.4211 -7.2873 -7.2873 -7.0428 -7.0428 -6.7452 -6.7452 -6.4825 -6.4825 -6.2525 -6.2525 -6.1582 -6.1582 -6.0519 -6.0519 2.4141 2.4141 2.5561 2.5561 2.6700 2.6700 3.0308 3.0308 3.4498 3.4498 3.7435 3.7435 7.2225 7.2225 7.8836 7.8836 8.4320 8.4320 8.8453 8.8453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2056 ( 18994 PWs) bands (ev): -40.9562 -40.9562 -40.9522 -40.9522 -22.4881 -22.4881 -22.4551 -22.4551 -7.4928 -7.4928 -7.3098 -7.3098 -7.0098 -7.0098 -6.7172 -6.7172 -6.4594 -6.4594 -6.2697 -6.2697 -6.1352 -6.1352 -6.0065 -6.0065 2.2143 2.2143 2.3506 2.3506 2.6024 2.6024 3.1769 3.1769 3.4967 3.4967 3.6831 3.6831 7.6018 7.6018 8.0926 8.0926 8.8852 8.8852 9.0950 9.0951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 18984 PWs) bands (ev): -40.9550 -40.9550 -40.9534 -40.9534 -22.4750 -22.4750 -22.4623 -22.4623 -7.4260 -7.4260 -7.3802 -7.3802 -6.9337 -6.9337 -6.8042 -6.8042 -6.4317 -6.4317 -6.2941 -6.2941 -6.1397 -6.1397 -6.0889 -6.0889 2.1794 2.1794 2.2650 2.2650 2.8523 2.8523 3.1179 3.1179 3.2034 3.2034 3.4684 3.4684 7.5938 7.5938 7.9348 7.9348 8.7313 8.7313 8.7996 8.7996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2056 ( 19022 PWs) bands (ev): -40.9550 -40.9550 -40.9534 -40.9534 -22.4749 -22.4749 -22.4623 -22.4623 -7.4754 -7.4754 -7.4086 -7.4086 -6.9322 -6.9322 -6.7914 -6.7914 -6.3910 -6.3910 -6.2647 -6.2647 -6.1255 -6.1255 -6.0672 -6.0672 2.0183 2.0183 2.0996 2.0996 2.7958 2.7958 3.1295 3.1295 3.2581 3.2581 3.4764 3.4764 7.8397 7.8397 8.1528 8.1528 9.0875 9.0875 9.2627 9.2627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 19002 PWs) bands (ev): -40.9545 -40.9545 -40.9539 -40.9539 -22.4682 -22.4682 -22.4633 -22.4633 -7.3229 -7.3229 -7.3151 -7.3151 -6.8518 -6.8518 -6.7859 -6.7859 -6.4756 -6.4756 -6.3690 -6.3690 -6.3024 -6.3024 -6.2382 -6.2382 2.2551 2.2551 2.3191 2.3191 2.7504 2.7504 3.0477 3.0477 3.0725 3.0725 3.2450 3.2450 7.4963 7.4963 8.0743 8.0743 8.2206 8.2206 8.4342 8.4342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2056 ( 18991 PWs) bands (ev): -40.9545 -40.9545 -40.9539 -40.9539 -22.4681 -22.4681 -22.4633 -22.4633 -7.3540 -7.3540 -7.3419 -7.3419 -6.9009 -6.9009 -6.7968 -6.7968 -6.4441 -6.4441 -6.3451 -6.3451 -6.2432 -6.2432 -6.1906 -6.1906 2.1353 2.1353 2.2725 2.2725 2.5927 2.5927 2.9327 2.9327 3.1159 3.1159 3.2385 3.2385 8.0144 8.0144 8.2910 8.2910 8.9583 8.9583 9.0172 9.0172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5767 ev ! total energy = -190.26355893 Ry Harris-Foulkes estimate = -190.26355893 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.66258230 Ry hartree contribution = 29.61491023 Ry xc contribution = -59.11431965 Ry ewald contribution = -120.10156721 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbLiSe.save init_run : 1.58s CPU 1.66s WALL ( 1 calls) electrons : 25.54s CPU 26.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.20s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 20.94s CPU 21.11s WALL ( 9 calls) sum_band : 3.85s CPU 4.19s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.68s CPU 1.05s WALL ( 9 calls) mix_rho : 0.05s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 228 calls) cegterg : 19.35s CPU 19.47s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.26s WALL ( 108 calls) addusdens : 0.52s CPU 0.83s WALL ( 9 calls) Called by *egterg: h_psi : 15.07s CPU 15.23s WALL ( 435 calls) s_psi : 0.61s CPU 0.63s WALL ( 435 calls) g_psi : 0.06s CPU 0.05s WALL ( 315 calls) cdiaghg : 1.78s CPU 1.79s WALL ( 411 calls) cegterg:over : 0.71s CPU 0.75s WALL ( 315 calls) cegterg:upda : 0.78s CPU 0.74s WALL ( 315 calls) cegterg:last : 0.24s CPU 0.25s WALL ( 108 calls) cdiaghg:chol : 0.14s CPU 0.12s WALL ( 411 calls) cdiaghg:inve : 0.03s CPU 0.05s WALL ( 411 calls) cdiaghg:para : 0.12s CPU 0.11s WALL ( 822 calls) Called by h_psi: h_psi:vloc : 13.62s CPU 13.75s WALL ( 435 calls) h_psi:vnl : 1.39s CPU 1.39s WALL ( 435 calls) add_vuspsi : 0.63s CPU 0.65s WALL ( 435 calls) General routines calbec : 1.00s CPU 1.00s WALL ( 543 calls) fft : 0.09s CPU 0.10s WALL ( 173 calls) fftw : 15.24s CPU 15.40s WALL ( 61328 calls) Parallel routines fft_scatter : 4.51s CPU 4.69s WALL ( 61501 calls) PWSCF : 30.03s CPU 31.79s WALL This run was terminated on: 20:36:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=