Program PWSCF v.5.4.0 starts on 10Feb2017 at 18:17:14 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 51 51 14 2881 2881 420 Max 52 52 15 2887 2887 425 Sum 1843 1843 511 103819 103819 15183 bravais-lattice index = 14 lattice parameter (alat) = 8.0629 a.u. unit-cell volume = 736.4814 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 8.062894 celldm(2)= 1.000000 celldm(3)= 1.622401 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 1.622401 ) 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 0.616370 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 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 ) ( -0.8112007 ) 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 ) ( -0.8112007 ) 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 ) ( -0.8112007 ) 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 ) ( -0.8112007 ) 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 ) ( -0.8112007 ) 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 ) ( -0.8112007 ) 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 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.1540926), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3081851), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1540926), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3081851), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1540926), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3081851), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1540926), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3081851), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1540926), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3081851), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1540926), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3081851), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1540926), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3081851), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1540926), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3081851), 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: 103819 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 748, 28) NL pseudopotentials 0.41 Mb ( 374, 72) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2883) G-vector shells 0.01 Mb ( 1262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 748, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 72, 2, 28) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 19.99014, renormalised to 20.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.9 secs total energy = -50.75697894 Ry Harris-Foulkes estimate = -52.53423929 Ry estimated scf accuracy < 2.66358809 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs total energy = -51.40703055 Ry Harris-Foulkes estimate = -51.67335440 Ry estimated scf accuracy < 0.47593727 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.7 secs total energy = -51.50481600 Ry Harris-Foulkes estimate = -51.50654648 Ry estimated scf accuracy < 0.00800266 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 5.3 total cpu time spent up to now is 21.1 secs total energy = -51.50623017 Ry Harris-Foulkes estimate = -51.50641868 Ry estimated scf accuracy < 0.00044815 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 2.8 total cpu time spent up to now is 25.3 secs total energy = -51.50630342 Ry Harris-Foulkes estimate = -51.50630924 Ry estimated scf accuracy < 0.00006797 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 29.0 secs total energy = -51.50631181 Ry Harris-Foulkes estimate = -51.50631186 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 33.5 secs total energy = -51.50631198 Ry Harris-Foulkes estimate = -51.50631199 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 total cpu time spent up to now is 36.6 secs total energy = -51.50631197 Ry Harris-Foulkes estimate = -51.50631198 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-11, avg # of iterations = 2.0 total cpu time spent up to now is 40.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12973 PWs) bands (ev): -46.8929 -46.8929 -46.8927 -46.8927 -10.1897 -10.1897 -9.6466 -9.6466 -4.9951 -4.9951 -3.5844 -3.5844 -3.2637 -3.2637 -3.2624 -3.2624 -3.1898 -3.1898 -3.1884 -3.1884 4.0660 4.0660 4.9459 4.9459 6.2466 6.2466 6.3838 6.3845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1541 ( 12990 PWs) bands (ev): -46.8929 -46.8929 -46.8927 -46.8927 -10.1217 -10.1217 -9.7404 -9.7404 -4.7862 -4.7862 -3.7933 -3.7933 -3.2525 -3.2525 -3.2511 -3.2511 -3.2002 -3.2002 -3.1988 -3.1988 4.2588 4.2588 4.9321 4.9321 6.0952 6.0952 6.3319 6.3320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3082 ( 12978 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.9435 -9.9435 -9.9435 -9.9435 -4.2899 -4.2899 -4.2899 -4.2899 -3.2259 -3.2259 -3.2259 -3.2259 -3.2246 -3.2246 -3.2246 -3.2246 4.6856 4.6856 4.6856 4.6856 6.1146 6.1147 6.1147 6.1150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 12983 PWs) bands (ev): -46.8929 -46.8929 -46.8927 -46.8927 -10.1123 -10.1123 -9.6065 -9.6065 -4.9244 -4.9242 -3.6318 -3.6310 -3.5136 -3.5128 -3.3927 -3.3923 -3.3669 -3.3669 -3.2051 -3.2051 4.3481 4.3481 5.0542 5.0543 5.9503 5.9504 6.3254 6.3256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1541 ( 12987 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -10.0482 -10.0482 -9.6927 -9.6927 -4.7376 -4.7373 -3.8414 -3.8410 -3.4897 -3.4892 -3.3856 -3.3852 -3.3435 -3.3435 -3.2291 -3.2291 4.4937 4.4937 5.0390 5.0391 5.9067 5.9068 6.2103 6.2104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3082 ( 12990 PWs) bands (ev): -46.8928 -46.8928 -46.8928 -46.8928 -9.8812 -9.8812 -9.8812 -9.8812 -4.2938 -4.2938 -4.2935 -4.2935 -3.4296 -3.4296 -3.4293 -3.4293 -3.2866 -3.2866 -3.2866 -3.2866 4.8258 4.8258 4.8258 4.8258 6.0295 6.0296 6.0296 6.0296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 12990 PWs) bands (ev): -46.8928 -46.8928 -46.8926 -46.8926 -9.9128 -9.9128 -9.5234 -9.5234 -4.7478 -4.7472 -4.0884 -4.0884 -3.8491 -3.8484 -3.6767 -3.6767 -3.5442 -3.5442 -3.2849 -3.2849 4.8194 4.8194 5.0789 5.0790 5.4133 5.4134 6.2537 6.2537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1541 ( 12981 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.8615 -9.8615 -9.5871 -9.5871 -4.6460 -4.6454 -4.1404 -4.1400 -3.8942 -3.8933 -3.6628 -3.6625 -3.5078 -3.5078 -3.3245 -3.3245 4.7631 4.7631 5.1303 5.1303 5.5280 5.5280 6.1041 6.1041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3082 ( 12996 PWs) bands (ev): -46.8927 -46.8927 -46.8927 -46.8927 -9.7305 -9.7305 -9.7305 -9.7305 -4.3982 -4.3982 -4.3978 -4.3978 -3.7641 -3.7641 -3.7636 -3.7636 -3.4178 -3.4178 -3.4178 -3.4178 4.9064 4.9064 4.9064 4.9064 5.8485 5.8485 5.8486 5.8486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 13008 PWs) bands (ev): -46.8927 -46.8927 -46.8926 -46.8926 -9.7002 -9.7002 -9.4877 -9.4877 -4.6478 -4.6472 -4.3872 -4.3869 -4.2191 -4.2181 -3.7867 -3.7866 -3.6669 -3.6669 -3.3573 -3.3573 4.6490 4.6490 5.1513 5.1513 5.3010 5.3011 6.1473 6.1473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1541 ( 12979 PWs) bands (ev): -46.8927 -46.8927 -46.8926 -46.8926 -9.6703 -9.6703 -9.5200 -9.5200 -4.6892 -4.6888 -4.4609 -4.4607 -4.1011 -4.1005 -3.7649 -3.7649 -3.6240 -3.6240 -3.4053 -3.4053 4.5798 4.5798 5.2467 5.2467 5.5079 5.5080 5.7892 5.7893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3082 ( 12998 PWs) bands (ev): -46.8927 -46.8927 -46.8927 -46.8927 -9.5964 -9.5964 -9.5964 -9.5964 -4.6336 -4.6336 -4.6334 -4.6334 -3.8623 -3.8623 -3.8621 -3.8621 -3.5171 -3.5171 -3.5171 -3.5171 4.8262 4.8262 4.8262 4.8262 5.7407 5.7407 5.7407 5.7407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 12981 PWs) bands (ev): -46.8928 -46.8928 -46.8926 -46.8926 -9.9731 -9.9731 -9.5443 -9.5443 -4.7973 -4.7968 -3.9252 -3.9248 -3.7524 -3.7518 -3.6559 -3.6553 -3.3944 -3.3943 -3.3619 -3.3619 4.7946 4.7946 5.0589 5.0590 5.8390 5.8391 6.0488 6.0490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1541 ( 12987 PWs) bands (ev): -46.8928 -46.8928 -46.8927 -46.8927 -9.9174 -9.9174 -9.6155 -9.6155 -4.6602 -4.6598 -4.0242 -4.0237 -3.7278 -3.7272 -3.7084 -3.7078 -3.3795 -3.3795 -3.3730 -3.3730 4.8465 4.8465 5.0362 5.0362 5.9314 5.9314 5.9923 5.9925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3082 ( 12974 PWs) bands (ev): -46.8927 -46.8927 -46.8927 -46.8927 -9.7741 -9.7741 -9.7741 -9.7741 -4.3370 -4.3370 -4.3365 -4.3365 -3.7068 -3.7068 -3.7060 -3.7060 -3.3864 -3.3864 -3.3857 -3.3857 4.9575 4.9575 4.9576 4.9576 6.0530 6.0530 6.0531 6.0531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 13009 PWs) bands (ev): -46.8927 -46.8927 -46.8926 -46.8926 -9.7601 -9.7601 -9.4851 -9.4851 -4.6120 -4.6112 -4.3832 -4.3830 -4.0468 -4.0458 -3.7962 -3.7959 -3.6133 -3.6126 -3.4538 -3.4534 4.8219 4.8220 5.3106 5.3107 5.5530 5.5531 6.2017 6.2019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1541 ( 13001 PWs) bands (ev): -46.8927 -46.8927 -46.8926 -46.8926 -9.7225 -9.7225 -9.5283 -9.5283 -4.5969 -4.5963 -4.3851 -4.3848 -4.0467 -4.0459 -3.8456 -3.8453 -3.5658 -3.5655 -3.4455 -3.4454 4.8162 4.8163 5.3150 5.3151 5.6642 5.6644 6.0816 6.0818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3082 ( 13018 PWs) bands (ev): -46.8927 -46.8927 -46.8927 -46.8927 -9.6281 -9.6281 -9.6281 -9.6281 -4.5010 -4.5010 -4.5006 -4.5006 -3.9480 -3.9480 -3.9473 -3.9473 -3.4846 -3.4846 -3.4838 -3.4838 5.0025 5.0025 5.0026 5.0026 5.9799 5.9799 5.9800 5.9800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 13023 PWs) bands (ev): -46.8927 -46.8927 -46.8926 -46.8926 -9.6260 -9.6260 -9.4894 -9.4894 -4.6587 -4.6586 -4.3349 -4.3348 -4.2894 -4.2888 -3.8600 -3.8595 -3.7103 -3.7097 -3.4920 -3.4915 4.6659 4.6659 5.4068 5.4068 5.5092 5.5093 6.1731 6.1733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1541 ( 13022 PWs) bands (ev): -46.8927 -46.8927 -46.8926 -46.8926 -9.6060 -9.6060 -9.5094 -9.5094 -4.6780 -4.6780 -4.4550 -4.4549 -4.1909 -4.1905 -3.8823 -3.8820 -3.6379 -3.6375 -3.4804 -3.4802 4.6970 4.6970 5.5415 5.5415 5.6706 5.6707 5.8030 5.8031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3082 ( 13022 PWs) bands (ev): -46.8926 -46.8926 -46.8926 -46.8926 -9.5578 -9.5578 -9.5578 -9.5578 -4.6226 -4.6226 -4.6224 -4.6224 -4.0142 -4.0142 -4.0138 -4.0138 -3.5156 -3.5156 -3.5148 -3.5148 5.0030 5.0030 5.0032 5.0032 5.9331 5.9331 5.9331 5.9331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 13017 PWs) bands (ev): -46.8926 -46.8926 -46.8926 -46.8926 -9.5951 -9.5951 -9.4875 -9.4875 -4.6489 -4.6488 -4.3669 -4.3658 -4.1077 -4.1069 -4.0278 -4.0273 -3.6961 -3.6957 -3.6479 -3.6473 4.7588 4.7588 5.5462 5.5462 5.7516 5.7516 6.4387 6.4388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1541 ( 13038 PWs) bands (ev): -46.8926 -46.8926 -46.8926 -46.8926 -9.5792 -9.5792 -9.5031 -9.5031 -4.5996 -4.5996 -4.4268 -4.4261 -4.1459 -4.1455 -4.1434 -4.1432 -3.6108 -3.6104 -3.5470 -3.5468 4.9668 4.9668 5.4844 5.4844 5.8114 5.8115 6.1804 6.1804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3082 ( 13024 PWs) bands (ev): -46.8926 -46.8926 -46.8926 -46.8926 -9.5410 -9.5410 -9.5410 -9.5410 -4.5046 -4.5046 -4.5041 -4.5041 -4.2187 -4.2187 -4.2184 -4.2184 -3.5030 -3.5030 -3.5022 -3.5022 5.3043 5.3043 5.3044 5.3044 6.0030 6.0030 6.0033 6.0033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.2072 ev ! total energy = -51.50631198 Ry Harris-Foulkes estimate = -51.50631198 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -32.74614814 Ry hartree contribution = 18.24953906 Ry xc contribution = -19.86442620 Ry ewald contribution = -17.14527669 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiBH4.save init_run : 4.79s CPU 2.56s WALL ( 1 calls) electrons : 71.00s CPU 37.07s WALL ( 1 calls) Called by init_run: wfcinit : 4.17s CPU 2.19s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 60.80s CPU 31.71s WALL ( 9 calls) sum_band : 9.58s CPU 4.99s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.14s CPU 0.07s WALL ( 10 calls) newd : 0.30s CPU 0.18s WALL ( 10 calls) mix_rho : 0.11s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.14s WALL ( 456 calls) cegterg : 59.30s CPU 30.94s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.11s WALL ( 216 calls) addusdens : 0.28s CPU 0.17s WALL ( 9 calls) Called by *egterg: h_psi : 50.15s CPU 26.23s WALL ( 795 calls) s_psi : 0.85s CPU 0.49s WALL ( 795 calls) g_psi : 0.07s CPU 0.05s WALL ( 555 calls) cdiaghg : 6.60s CPU 3.38s WALL ( 771 calls) cegterg:over : 1.50s CPU 0.77s WALL ( 555 calls) cegterg:upda : 1.65s CPU 0.84s WALL ( 555 calls) cegterg:last : 0.45s CPU 0.24s WALL ( 216 calls) cdiaghg:chol : 0.40s CPU 0.22s WALL ( 771 calls) cdiaghg:inve : 0.11s CPU 0.05s WALL ( 771 calls) cdiaghg:para : 0.44s CPU 0.22s WALL ( 1542 calls) Called by h_psi: h_psi:vloc : 47.58s CPU 24.90s WALL ( 795 calls) h_psi:vnl : 2.40s CPU 1.25s WALL ( 795 calls) add_vuspsi : 1.08s CPU 0.56s WALL ( 795 calls) General routines calbec : 1.69s CPU 0.89s WALL ( 1011 calls) fft : 0.25s CPU 0.14s WALL ( 186 calls) fftw : 53.44s CPU 27.90s WALL ( 81452 calls) Parallel routines fft_scatter : 15.55s CPU 8.17s WALL ( 81638 calls) PWSCF : 1m18.17s CPU 0m42.55s WALL This run was terminated on: 18:17:56 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=