Program PWSCF v.5.1.1 starts on 18Oct2015 at 20:32:38 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 36 10 6132 1984 290 Max 77 37 12 6143 2019 294 Sum 3679 1759 499 294641 95885 13981 bravais-lattice index = 14 lattice parameter (alat) = 7.8461 a.u. unit-cell volume = 678.8485 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.846142 celldm(2)= 1.000000 celldm(3)= 1.622832 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 1.622832 ) 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 0.616207 ) PseudoPot. # 1 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Li read from file: /home/autes/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 Be read from file: /home/autes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Li 3.00 6.94100 Li( 1.00) Be 4.00 9.01220 Be( 1.00) 12 Sym. Ops. (no 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 =( 0.0000000 ) ( 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 ) ( 0.8114162 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8114162 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8114162 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8114162 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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. 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 ) ( 0.8114162 ) isym = 10 inv. 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 ) ( 0.8114162 ) isym = 11 inv. 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 inv. 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 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1540516), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3081033), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1540516), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3081033), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1540516), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3081033), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1540516), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3081033), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1540516), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3081033), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1540516), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3081033), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1540516), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3081033), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1540516), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3081033), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 294641 G-vectors FFT dimensions: ( 75, 75, 120) Smooth grid: 95885 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 532, 32) NL pseudopotentials 0.50 Mb ( 266, 124) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6143) G-vector shells 0.02 Mb ( 2816) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 532, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.12 Mb ( 124, 2, 32) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 23.98930, renormalised to 24.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 55.8 secs per-process dynamical memory: 58.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 3.4 total cpu time spent up to now is 72.5 secs total energy = -128.53899825 Ry Harris-Foulkes estimate = -128.55391543 Ry estimated scf accuracy < 0.05959810 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 1.0 total cpu time spent up to now is 78.9 secs total energy = -128.53646758 Ry Harris-Foulkes estimate = -128.54157570 Ry estimated scf accuracy < 0.01755725 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-05, avg # of iterations = 3.0 total cpu time spent up to now is 86.6 secs total energy = -128.53918887 Ry Harris-Foulkes estimate = -128.53951905 Ry estimated scf accuracy < 0.00216217 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-06, avg # of iterations = 3.8 total cpu time spent up to now is 95.0 secs total energy = -128.53934519 Ry Harris-Foulkes estimate = -128.54019822 Ry estimated scf accuracy < 0.00204623 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-06, avg # of iterations = 2.0 total cpu time spent up to now is 101.4 secs total energy = -128.53949576 Ry Harris-Foulkes estimate = -128.53955170 Ry estimated scf accuracy < 0.00016024 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.68E-07, avg # of iterations = 3.3 total cpu time spent up to now is 109.3 secs total energy = -128.53954945 Ry Harris-Foulkes estimate = -128.53954231 Ry estimated scf accuracy < 0.00000292 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.3 total cpu time spent up to now is 118.0 secs total energy = -128.53955380 Ry Harris-Foulkes estimate = -128.53955221 Ry estimated scf accuracy < 0.00000514 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 2.1 total cpu time spent up to now is 125.1 secs total energy = -128.53955629 Ry Harris-Foulkes estimate = -128.53955443 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.49E-10, avg # of iterations = 3.2 total cpu time spent up to now is 133.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11981 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6523 -40.6523 -40.6502 -40.6502 -5.0472 -5.0472 -3.5621 -3.5621 0.5624 0.5624 4.7850 4.7850 5.1323 5.1323 5.8564 5.8564 6.5095 6.5095 6.7455 6.7455 7.6657 7.6657 7.6901 7.6901 7.9197 7.9197 8.6024 8.6024 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 0.1541 ( 11999 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6520 -40.6520 -40.6505 -40.6505 -4.8954 -4.8954 -3.8893 -3.8893 1.2513 1.2513 4.9188 4.9188 4.9296 4.9296 5.2842 5.2842 5.8543 5.8543 6.2286 6.2286 7.8806 7.8806 7.8897 7.8897 8.0612 8.0612 8.9985 8.9985 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 0.0000-0.3081 ( 11946 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6512 -40.6512 -40.6512 -40.6512 -4.4669 -4.4669 -4.4669 -4.4669 2.8881 2.8881 2.8881 2.8881 5.3243 5.3243 5.3243 5.3243 5.7007 5.7007 5.7007 5.7007 8.4220 8.4220 8.4220 8.4220 8.4919 8.4921 8.4922 8.4923 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 0.1650-0.0000 ( 11984 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6522 -40.6522 -40.6501 -40.6501 -4.8753 -4.8752 -3.4185 -3.4178 0.7016 0.7278 3.5282 3.5874 4.3389 4.3435 5.0022 5.0441 5.9061 5.9393 6.2689 6.2944 7.7062 7.7403 8.2867 8.2938 8.7098 8.7211 8.9514 8.9551 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 0.1650 0.1541 ( 11995 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6519 -40.6519 -40.6504 -40.6504 -4.7253 -4.7251 -3.7365 -3.7358 1.3509 1.3844 3.7044 3.7622 4.3303 4.3680 4.5773 4.5797 5.2542 5.3676 5.6880 5.7089 7.7405 7.7431 8.6115 8.6184 8.6890 8.6953 9.2531 9.3152 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 0.1650-0.3081 ( 11990 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6512 -40.6512 -40.6512 -40.6512 -4.3028 -4.3028 -4.3024 -4.3024 2.8326 2.8326 2.8984 2.8984 4.2348 4.2348 4.3615 4.3615 5.0152 5.0152 5.0333 5.0333 8.1660 8.1660 8.1766 8.1766 9.3084 9.3084 9.3219 9.3219 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 0.3299-0.0000 ( 12000 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6521 -40.6521 -40.6499 -40.6499 -4.3911 -4.3911 -3.0747 -3.0741 1.0098 1.1425 1.8378 1.9856 3.0564 3.1310 3.5799 3.5949 5.0359 5.1218 5.4371 5.4403 7.5155 7.5360 8.5698 8.5892 8.8979 8.9030 9.1656 9.1978 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 0.3299 0.1541 ( 11987 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6518 -40.6518 -40.6503 -40.6503 -4.2494 -4.2492 -3.3465 -3.3457 1.2797 1.3716 2.3472 2.3818 2.6514 2.7606 3.7459 3.7554 4.8594 4.8597 5.1605 5.1659 7.5481 7.5623 8.1777 8.1788 8.5451 8.5494 9.5439 9.5544 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 0.3299-0.3081 ( 11996 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6510 -40.6510 -40.6510 -40.6510 -3.8558 -3.8558 -3.8552 -3.8552 1.8584 1.8584 1.8995 1.8995 3.7310 3.7310 3.8242 3.8242 4.2813 4.2813 4.2975 4.2975 7.8102 7.8102 7.8142 7.8142 9.4324 9.4324 9.4744 9.4744 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 0.4949-0.0000 ( 12000 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6520 -40.6520 -40.6498 -40.6498 -3.7716 -3.7715 -2.8820 -2.8819 0.7753 0.8431 1.5628 1.5673 1.8834 2.0077 3.1323 3.1410 4.0789 4.1289 4.9870 4.9891 7.2602 7.2659 8.2272 8.2314 8.8034 8.8043 9.9283 9.9636 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 0.4949 0.1541 ( 11995 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6516 -40.6516 -40.6501 -40.6501 -3.6560 -3.6559 -3.0251 -3.0250 0.5770 0.6048 1.1921 1.1970 2.7160 2.7785 3.3216 3.3293 4.3825 4.4026 4.6632 4.6688 7.3930 7.3988 7.8351 7.8383 8.5396 8.5577 9.5774 9.5826 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 0.4949-0.3081 ( 11962 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6509 -40.6509 -40.6509 -40.6509 -3.3556 -3.3556 -3.3554 -3.3554 0.6914 0.6914 0.6989 0.6989 3.7621 3.7621 3.7730 3.7730 4.1766 4.1766 4.1891 4.1891 7.6576 7.6576 7.6610 7.6610 8.2869 8.2869 8.3064 8.3064 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 = 0.1429 0.2474-0.0000 ( 11961 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6521 -40.6521 -40.6500 -40.6500 -4.5452 -4.5451 -3.1710 -3.1703 0.9490 1.0274 2.4023 2.5236 3.1583 3.1676 4.0669 4.1432 4.9222 4.9521 5.5265 5.6038 8.1558 8.1567 8.6737 8.7413 9.1241 9.1261 9.3683 9.3923 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 = 0.1429 0.2474 0.1541 ( 11995 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6518 -40.6518 -40.6503 -40.6503 -4.4001 -4.3999 -3.4619 -3.4610 1.4255 1.5138 2.7042 2.8384 3.0847 3.1190 3.6864 3.7312 4.6248 4.6270 5.3689 5.3840 8.2447 8.2624 8.4106 8.4118 9.1887 9.1908 9.6298 9.6327 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 = 0.1429 0.2474-0.3081 ( 11984 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6511 -40.6511 -40.6511 -40.6511 -3.9947 -3.9947 -3.9941 -3.9941 2.3255 2.3255 2.4175 2.4175 3.5370 3.5370 3.7308 3.7308 4.2533 4.2533 4.3467 4.3467 8.7436 8.7436 8.7655 8.7655 9.2700 9.2700 9.3953 9.3953 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 = 0.1429 0.4124-0.0000 ( 11977 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6520 -40.6520 -40.6498 -40.6498 -3.9626 -3.9625 -2.8901 -2.8899 1.0021 1.1526 1.7442 1.8691 2.1166 2.2379 2.8478 2.8776 4.0914 4.1696 4.4611 4.5358 8.1716 8.2067 8.5803 8.6032 9.5897 9.6161 9.7451 9.8021 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 = 0.1429 0.4124 0.1541 ( 11986 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6517 -40.6517 -40.6502 -40.6502 -3.8357 -3.8356 -3.0863 -3.0859 0.9268 0.9846 1.7854 1.7986 2.4635 2.5740 2.9322 2.9845 3.8059 3.8261 4.9515 4.9768 8.1451 8.1665 8.4762 8.5035 8.9949 9.0083 9.4804 9.5553 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 = 0.1429 0.4124-0.3081 ( 11966 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6509 -40.6509 -40.6509 -40.6509 -3.4946 -3.4946 -3.4941 -3.4941 1.1872 1.1872 1.2410 1.2410 2.9896 2.9896 3.1519 3.1519 4.2876 4.2876 4.4039 4.4039 8.3633 8.3633 8.3958 8.3958 9.0399 9.0399 9.1095 9.1095 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 = 0.1429 0.5774-0.0000 ( 11996 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6519 -40.6519 -40.6498 -40.6498 -3.5148 -3.5147 -2.9029 -2.9029 0.9355 0.9381 1.3926 1.4019 2.0481 2.1961 2.4763 2.6591 3.6677 3.6991 3.9829 4.0196 8.1751 8.2009 8.2749 8.3054 9.4857 9.5410 10.5445 10.5871 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 = 0.1429 0.5774 0.1541 ( 11965 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6516 -40.6516 -40.6501 -40.6501 -3.4209 -3.4208 -2.9805 -2.9805 0.6384 0.6446 1.0384 1.0390 2.3482 2.4079 3.2373 3.3239 3.4225 3.4309 4.5069 4.5121 8.3673 8.3996 8.4086 8.4263 8.7575 8.7651 9.6104 9.6913 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 = 0.1429 0.5774-0.3081 ( 11994 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6509 -40.6509 -40.6509 -40.6509 -3.1938 -3.1938 -3.1936 -3.1936 0.5901 0.5901 0.6307 0.6307 2.7761 2.7761 2.9136 2.9136 4.5086 4.5086 4.6171 4.6171 7.9465 7.9465 7.9517 7.9517 8.7975 8.7975 8.8517 8.8517 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 = 0.2857 0.4949-0.0000 ( 11959 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6519 -40.6519 -40.6498 -40.6498 -3.3988 -3.3986 -2.9147 -2.9147 1.2145 1.3219 1.4138 1.4238 2.0391 2.0438 2.4739 2.5763 2.8810 2.8899 3.5116 3.5832 7.8386 7.8439 10.1965 10.2171 10.4648 10.4836 10.7449 10.8167 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 = 0.2857 0.4949 0.1541 ( 11970 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6516 -40.6516 -40.6501 -40.6501 -3.3177 -3.3176 -2.9683 -2.9682 0.8913 0.9311 1.2642 1.2772 1.7876 1.7939 2.5590 2.5688 3.4442 3.5072 4.3193 4.3548 8.3995 8.4045 8.7194 8.7548 9.6307 9.6439 10.5179 10.6068 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 = 0.2857 0.4949-0.3081 ( 11976 PWs) bands (ev): -94.8008 -94.8008 -94.8008 -94.8008 -40.6508 -40.6508 -40.6508 -40.6508 -3.1299 -3.1299 -3.1297 -3.1297 0.7916 0.7916 0.9010 0.9010 1.9994 1.9994 2.1976 2.1976 4.6629 4.6629 4.7588 4.7588 7.9972 7.9972 8.0131 8.0131 9.7686 9.7686 9.7906 9.7906 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 6.9934 ev ! total energy = -128.53955828 Ry Harris-Foulkes estimate = -128.53955637 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.43935774 Ry hartree contribution = 22.52797157 Ry xc contribution = -43.32360749 Ry ewald contribution = -57.30456462 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiBeSb.save init_run : 7.88s CPU 19.63s WALL ( 1 calls) electrons : 75.03s CPU 77.90s WALL ( 1 calls) Called by init_run: wfcinit : 3.36s CPU 5.87s WALL ( 1 calls) potinit : 0.49s CPU 1.83s WALL ( 1 calls) Called by electrons: c_bands : 56.63s CPU 57.26s WALL ( 10 calls) sum_band : 12.78s CPU 13.07s WALL ( 10 calls) v_of_rho : 0.43s CPU 1.21s WALL ( 10 calls) v_h : 0.02s CPU 0.03s WALL ( 10 calls) v_xc : 0.40s CPU 0.78s WALL ( 10 calls) newd : 5.03s CPU 5.19s WALL ( 10 calls) mix_rho : 0.66s CPU 1.37s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.49s WALL ( 504 calls) cegterg : 52.60s CPU 53.01s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.43s WALL ( 240 calls) addusdens : 2.50s CPU 2.50s WALL ( 10 calls) Called by *egterg: h_psi : 41.74s CPU 43.22s WALL ( 943 calls) s_psi : 2.68s CPU 2.74s WALL ( 943 calls) g_psi : 0.08s CPU 0.10s WALL ( 679 calls) cdiaghg : 4.25s CPU 4.88s WALL ( 895 calls) cegterg:over : 2.76s CPU 2.51s WALL ( 679 calls) cegterg:upda : 0.74s CPU 0.99s WALL ( 679 calls) cegterg:last : 0.34s CPU 0.43s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 35.59s CPU 36.06s WALL ( 943 calls) h_psi:vnl : 6.07s CPU 7.00s WALL ( 943 calls) add_vuspsi : 2.05s CPU 2.39s WALL ( 943 calls) General routines calbec : 5.40s CPU 5.88s WALL ( 1183 calls) fft : 1.03s CPU 2.32s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 38.64s CPU 38.99s WALL ( 100800 calls) interpolate : 0.23s CPU 0.28s WALL ( 80 calls) Parallel routines fft_scatter : 24.24s CPU 24.14s WALL ( 101184 calls) PWSCF : 1m31.65s CPU 2m31.06s WALL This run was terminated on: 20:35: 9 18Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=