Program PWSCF v.5.1.1 starts on 12Oct2015 at 0:27:34 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 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 6136 1988 290 Max 77 37 12 6149 2015 294 Sum 3679 1759 499 294929 96113 14005 bravais-lattice index = 14 lattice parameter (alat) = 7.8499 a.u. unit-cell volume = 679.6035 (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)= 7.849922 celldm(2)= 1.000000 celldm(3)= 1.622292 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 1.622292 ) 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 0.616412 ) 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 ) ( 0.8111459 ) 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 ) ( 0.8111459 ) 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 ) ( 0.8111459 ) 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 ) ( 0.8111459 ) 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 ) ( 0.8111459 ) 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 ) ( 0.8111459 ) 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 0.1541030), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3082060), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1541030), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3082060), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1541030), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3082060), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1541030), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3082060), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1541030), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3082060), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1541030), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3082060), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1541030), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3082060), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1541030), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3082060), 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: 294929 G-vectors FFT dimensions: ( 75, 75, 120) Smooth grid: 96113 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 ( 6138) G-vector shells 0.02 Mb ( 2805) 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 381.2 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 = 2.36E-04, avg # of iterations = 3.4 total cpu time spent up to now is 427.2 secs total energy = -128.53911833 Ry Harris-Foulkes estimate = -128.55398334 Ry estimated scf accuracy < 0.05943875 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 433.8 secs total energy = -128.53657776 Ry Harris-Foulkes estimate = -128.54165236 Ry estimated scf accuracy < 0.01750736 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-05, avg # of iterations = 3.2 total cpu time spent up to now is 441.2 secs total energy = -128.53922588 Ry Harris-Foulkes estimate = -128.53955827 Ry estimated scf accuracy < 0.00216950 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-06, avg # of iterations = 3.8 total cpu time spent up to now is 449.6 secs total energy = -128.53938569 Ry Harris-Foulkes estimate = -128.54023839 Ry estimated scf accuracy < 0.00204638 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 456.0 secs total energy = -128.53953777 Ry Harris-Foulkes estimate = -128.53959322 Ry estimated scf accuracy < 0.00015938 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.64E-07, avg # of iterations = 3.5 total cpu time spent up to now is 463.9 secs total energy = -128.53959080 Ry Harris-Foulkes estimate = -128.53958374 Ry estimated scf accuracy < 0.00000304 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 3.3 total cpu time spent up to now is 472.8 secs total energy = -128.53959523 Ry Harris-Foulkes estimate = -128.53959368 Ry estimated scf accuracy < 0.00000522 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.1 total cpu time spent up to now is 479.8 secs total energy = -128.53959773 Ry Harris-Foulkes estimate = -128.53959586 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.42E-10, avg # of iterations = 3.3 total cpu time spent up to now is 487.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11981 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6635 -40.6635 -40.6613 -40.6613 -5.0515 -5.0515 -3.5674 -3.5674 0.5571 0.5571 4.7739 4.7739 5.1211 5.1211 5.8448 5.8448 6.4972 6.4972 6.7349 6.7349 7.6546 7.6546 7.6789 7.6789 7.9020 7.9020 8.5948 8.5948 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): -94.8149 -94.8149 -94.8149 -94.8149 -40.6631 -40.6631 -40.6616 -40.6616 -4.8999 -4.8999 -3.8943 -3.8943 1.2456 1.2456 4.9103 4.9103 4.9185 4.9185 5.2730 5.2730 5.8428 5.8428 6.2167 6.2167 7.8691 7.8691 7.8782 7.8782 8.0438 8.0438 8.9843 8.9843 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 0.0000-0.3082 ( 11994 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6624 -40.6624 -40.6624 -40.6624 -4.4716 -4.4716 -4.4716 -4.4716 2.8813 2.8813 2.8813 2.8813 5.3130 5.3130 5.3130 5.3130 5.6892 5.6892 5.6892 5.6892 8.4085 8.4085 8.4085 8.4085 8.4769 8.4769 8.4769 8.4770 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 ( 11988 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6634 -40.6634 -40.6613 -40.6613 -4.8799 -4.8798 -3.4242 -3.4234 0.6961 0.7224 3.5186 3.5780 4.3288 4.3334 4.9912 5.0330 5.8952 5.9282 6.2583 6.2838 7.6936 7.7276 8.2743 8.2814 8.7009 8.7126 8.9371 8.9405 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 ( 12003 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6631 -40.6631 -40.6616 -40.6616 -4.7300 -4.7298 -3.7418 -3.7412 1.3447 1.3783 3.6948 3.7528 4.3199 4.3576 4.5670 4.5695 5.2454 5.3588 5.6775 5.6985 7.7277 7.7303 8.5989 8.6057 8.6755 8.6817 9.2403 9.3028 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 0.1650-0.3082 ( 11994 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6623 -40.6623 -40.6623 -40.6623 -4.3077 -4.3077 -4.3073 -4.3073 2.8248 2.8248 2.8908 2.8908 4.2255 4.2255 4.3524 4.3524 5.0047 5.0047 5.0229 5.0229 8.1528 8.1528 8.1634 8.1634 9.2952 9.2952 9.3087 9.3087 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 ( 12004 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6632 -40.6632 -40.6611 -40.6611 -4.3965 -4.3964 -3.0814 -3.0809 1.0034 1.1362 1.8311 1.9791 3.0478 3.1224 3.5709 3.5859 5.0262 5.1121 5.4272 5.4304 7.5025 7.5230 8.5561 8.5753 8.8859 8.8911 9.1571 9.1897 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 ( 12003 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6629 -40.6629 -40.6614 -40.6614 -4.2549 -4.2547 -3.3529 -3.3521 1.2724 1.3643 2.3409 2.3751 2.6428 2.7525 3.7368 3.7463 4.8502 4.8504 5.1517 5.1570 7.5352 7.5495 8.1660 8.1670 8.5337 8.5382 9.5313 9.5417 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 0.3299-0.3082 ( 12018 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6622 -40.6622 -40.6622 -40.6622 -3.8616 -3.8616 -3.8611 -3.8611 1.8503 1.8503 1.8913 1.8913 3.7240 3.7240 3.8173 3.8173 4.2721 4.2721 4.2883 4.2883 7.7974 7.7974 7.8014 7.8014 9.4209 9.4209 9.4630 9.4630 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 ( 12008 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6631 -40.6631 -40.6610 -40.6610 -3.7781 -3.7780 -2.8898 -2.8897 0.7694 0.8372 1.5566 1.5610 1.8773 2.0016 3.1239 3.1326 4.0704 4.1203 4.9778 4.9800 7.2474 7.2531 8.2134 8.2176 8.7923 8.7931 9.9163 9.9512 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 ( 12005 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6628 -40.6628 -40.6613 -40.6613 -3.6626 -3.6626 -3.0327 -3.0325 0.5711 0.5990 1.1859 1.1908 2.7092 2.7717 3.3132 3.3208 4.3740 4.3941 4.6545 4.6601 7.3804 7.3862 7.8221 7.8252 8.5300 8.5481 9.5658 9.5708 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 0.4949-0.3082 ( 11978 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6620 -40.6620 -40.6620 -40.6620 -3.3627 -3.3627 -3.3624 -3.3624 0.6853 0.6853 0.6928 0.6928 3.7536 3.7536 3.7644 3.7644 4.1689 4.1689 4.1813 4.1813 7.6459 7.6459 7.6495 7.6495 8.2759 8.2759 8.2954 8.2954 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 ( 11965 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6633 -40.6633 -40.6611 -40.6611 -4.5503 -4.5502 -3.1774 -3.1767 0.9429 1.0215 2.3944 2.5160 3.1496 3.1588 4.0571 4.1333 4.9128 4.9428 5.5165 5.5938 8.1427 8.1437 8.6619 8.7293 9.1140 9.1165 9.3548 9.3787 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 ( 12009 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6630 -40.6630 -40.6615 -40.6615 -4.4054 -4.4051 -3.4679 -3.4671 1.4184 1.5068 2.6968 2.8312 3.0755 3.1097 3.6775 3.7221 4.6155 4.6177 5.3604 5.3756 8.2333 8.2508 8.3969 8.3982 9.1764 9.1787 9.6159 9.6187 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 0.2474-0.3082 ( 12000 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6622 -40.6622 -40.6622 -40.6622 -4.0003 -4.0003 -3.9997 -3.9997 2.3166 2.3166 2.4085 2.4085 3.5298 3.5298 3.7237 3.7237 4.2444 4.2444 4.3382 4.3382 8.7298 8.7298 8.7517 8.7517 9.2560 9.2560 9.3813 9.3813 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 ( 11991 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6631 -40.6631 -40.6610 -40.6610 -3.9687 -3.9686 -2.8976 -2.8975 0.9956 1.1460 1.7383 1.8630 2.1092 2.2308 2.8398 2.8696 4.0831 4.1612 4.4523 4.5270 8.1593 8.1945 8.5675 8.5904 9.5756 9.6025 9.7356 9.7922 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 ( 11998 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6628 -40.6628 -40.6613 -40.6613 -3.8419 -3.8419 -3.0936 -3.0932 0.9201 0.9779 1.7780 1.7912 2.4569 2.5672 2.9247 2.9773 3.7977 3.8179 4.9429 4.9682 8.1346 8.1562 8.4633 8.4904 8.9832 8.9966 9.4667 9.5418 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 0.4124-0.3082 ( 11982 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6621 -40.6621 -40.6621 -40.6621 -3.5012 -3.5012 -3.5007 -3.5007 1.1800 1.1800 1.2338 1.2338 2.9821 2.9821 3.1444 3.1444 4.2800 4.2800 4.3963 4.3963 8.3517 8.3517 8.3841 8.3841 9.0271 9.0271 9.0969 9.0969 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 ( 12030 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6631 -40.6631 -40.6610 -40.6610 -3.5219 -3.5218 -2.9109 -2.9109 0.9293 0.9319 1.3868 1.3961 2.0412 2.1894 2.4690 2.6521 3.6597 3.6911 3.9748 4.0115 8.1643 8.1901 8.2609 8.2915 9.4707 9.5259 10.5348 10.5773 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 ( 11982 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6628 -40.6628 -40.6612 -40.6612 -3.4281 -3.4280 -2.9884 -2.9883 0.6325 0.6387 1.0325 1.0331 2.3409 2.4005 3.2301 3.3168 3.4149 3.4234 4.4986 4.5037 8.3553 8.3883 8.3956 8.4129 8.7465 8.7541 9.5978 9.6808 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 0.5774-0.3082 ( 12002 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6620 -40.6620 -40.6620 -40.6620 -3.2013 -3.2013 -3.2011 -3.2011 0.5842 0.5842 0.6249 0.6249 2.7685 2.7685 2.9061 2.9061 4.5008 4.5008 4.6093 4.6093 7.9367 7.9367 7.9419 7.9419 8.7838 8.7838 8.8382 8.8382 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 ( 11979 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6630 -40.6630 -40.6609 -40.6609 -3.4060 -3.4058 -2.9228 -2.9228 1.2080 1.3155 1.4073 1.4174 2.0316 2.0364 2.4673 2.5698 2.8748 2.8838 3.5040 3.5755 7.8281 7.8333 10.1805 10.2012 10.4525 10.4707 10.7309 10.8036 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 ( 11979 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6627 -40.6627 -40.6612 -40.6612 -3.3250 -3.3250 -2.9763 -2.9762 0.8850 0.9248 1.2575 1.2705 1.7809 1.7872 2.5529 2.5627 3.4370 3.5000 4.3112 4.3468 8.3892 8.3942 8.7093 8.7447 9.6191 9.6322 10.5021 10.5912 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 0.4949-0.3082 ( 11976 PWs) bands (ev): -94.8149 -94.8149 -94.8149 -94.8149 -40.6620 -40.6620 -40.6620 -40.6620 -3.1375 -3.1375 -3.1373 -3.1373 0.7852 0.7852 0.8946 0.8946 1.9931 1.9931 2.1912 2.1912 4.6551 4.6551 4.7509 4.7509 7.9870 7.9870 8.0030 8.0030 9.7583 9.7584 9.7803 9.7803 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 6.9803 ev ! total energy = -128.53959973 Ry Harris-Foulkes estimate = -128.53959781 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.46620241 Ry hartree contribution = 22.53162233 Ry xc contribution = -43.32095313 Ry ewald contribution = -57.28406652 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiBeSb.save init_run : 143.66s CPU 240.62s WALL ( 1 calls) electrons : 96.11s CPU 106.85s WALL ( 1 calls) Called by init_run: wfcinit : 129.12s CPU 181.87s WALL ( 1 calls) potinit : 1.86s CPU 7.12s WALL ( 1 calls) Called by electrons: c_bands : 76.69s CPU 83.95s WALL ( 10 calls) sum_band : 13.20s CPU 13.77s WALL ( 10 calls) v_of_rho : 1.10s CPU 3.61s WALL ( 10 calls) v_h : 0.20s CPU 0.39s WALL ( 10 calls) v_xc : 0.88s CPU 1.89s WALL ( 10 calls) newd : 5.22s CPU 5.96s WALL ( 10 calls) mix_rho : 0.85s CPU 1.60s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.40s WALL ( 504 calls) cegterg : 72.55s CPU 79.14s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.44s WALL ( 240 calls) addusdens : 2.86s CPU 2.96s WALL ( 10 calls) Called by *egterg: h_psi : 177.78s CPU 232.32s WALL ( 954 calls) s_psi : 2.74s CPU 3.19s WALL ( 954 calls) g_psi : 0.08s CPU 0.10s WALL ( 690 calls) cdiaghg : 6.59s CPU 8.76s WALL ( 906 calls) cegterg:over : 3.76s CPU 4.00s WALL ( 690 calls) cegterg:upda : 0.73s CPU 1.02s WALL ( 690 calls) cegterg:last : 0.33s CPU 0.43s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 168.74s CPU 219.99s WALL ( 954 calls) h_psi:vnl : 8.96s CPU 12.21s WALL ( 954 calls) add_vuspsi : 2.09s CPU 2.81s WALL ( 954 calls) General routines calbec : 8.22s CPU 10.47s WALL ( 1194 calls) fft : 2.02s CPU 5.63s WALL ( 304 calls) ffts : 0.18s CPU 0.48s WALL ( 80 calls) fftw : 172.05s CPU 219.93s WALL ( 100716 calls) interpolate : 0.37s CPU 0.67s WALL ( 80 calls) Parallel routines fft_scatter : 159.26s CPU 193.37s WALL ( 101100 calls) PWSCF : 4m40.68s CPU 8m19.47s WALL This run was terminated on: 0:35:45 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=