Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:49 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 67 67 18 4958 4958 710 Max 69 69 19 4965 4965 721 Sum 2419 2419 673 178593 178593 25653 bravais-lattice index = 14 lattice parameter (alat) = 9.2563 a.u. unit-cell volume = 1263.9146 (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)= 9.256256 celldm(2)= 1.000000 celldm(3)= 1.840268 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 1.840268 ) 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 0.543399 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 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 Sb read from file: /users/gautes/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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) 24 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 =( 0.0000000 ) ( 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 ) ( -0.9201339 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9201339 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9201339 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9201339 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 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 ) ( 0.9201339 ) isym = 10 180 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 ) ( 0.9201339 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9201339 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9201339 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9201339 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9201339 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9201339 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9201339 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1811331), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1811331), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1811331), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1811331), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1811331), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1811331), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1811331), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 178593 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 1262, 44) NL pseudopotentials 1.60 Mb ( 631, 166) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4965) G-vector shells 0.02 Mb ( 2339) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.39 Mb ( 1262, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.22 Mb ( 166, 2, 44) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 35.95554, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 57.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 3.9 total cpu time spent up to now is 14.6 secs total energy = -195.52105331 Ry Harris-Foulkes estimate = -195.56169278 Ry estimated scf accuracy < 0.09747022 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 3.4 total cpu time spent up to now is 19.6 secs total energy = -195.53906196 Ry Harris-Foulkes estimate = -195.55588063 Ry estimated scf accuracy < 0.02872993 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-05, avg # of iterations = 4.1 total cpu time spent up to now is 24.5 secs total energy = -195.54689852 Ry Harris-Foulkes estimate = -195.54686733 Ry estimated scf accuracy < 0.00157017 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.36E-06, avg # of iterations = 7.2 total cpu time spent up to now is 30.1 secs total energy = -195.54709844 Ry Harris-Foulkes estimate = -195.54711637 Ry estimated scf accuracy < 0.00005768 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 5.4 total cpu time spent up to now is 35.5 secs total energy = -195.54711556 Ry Harris-Foulkes estimate = -195.54711513 Ry estimated scf accuracy < 0.00000068 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 3.9 total cpu time spent up to now is 41.5 secs total energy = -195.54711618 Ry Harris-Foulkes estimate = -195.54711616 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-11, avg # of iterations = 2.6 total cpu time spent up to now is 46.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22261 PWs) bands (ev): -40.2123 -40.2123 -40.2123 -40.2123 -21.7640 -21.7640 -21.7499 -21.7499 -8.4476 -8.4476 -8.3689 -8.3689 -6.5897 -6.5897 -6.3460 -6.3460 -6.3262 -6.3262 -6.3074 -6.3074 -2.4354 -2.4354 -1.7439 -1.7439 3.2908 3.2908 4.8297 4.8297 5.1020 5.1020 5.5062 5.5062 6.1054 6.1054 6.1630 6.1630 6.8060 6.8060 7.6185 7.6185 7.6268 7.6269 8.0743 8.0743 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 0.1811 ( 22261 PWs) bands (ev): -40.2123 -40.2123 -40.2123 -40.2123 -21.7604 -21.7604 -21.7534 -21.7534 -8.4264 -8.4264 -8.3870 -8.3870 -6.5321 -6.5321 -6.4010 -6.4010 -6.3364 -6.3364 -6.3171 -6.3171 -2.2687 -2.2687 -1.9258 -1.9258 3.7239 3.7239 4.7910 4.7910 5.0022 5.0022 5.2830 5.2830 5.4676 5.4676 5.7524 5.7524 7.6617 7.6617 7.8849 7.8849 7.9036 7.9036 8.5588 8.5597 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 0.1925-0.0000 ( 22270 PWs) bands (ev): -40.2123 -40.2123 -40.2123 -40.2123 -21.7615 -21.7615 -21.7476 -21.7476 -8.4529 -8.4529 -8.3850 -8.3850 -6.5815 -6.5815 -6.3995 -6.3995 -6.3399 -6.3399 -6.3295 -6.3295 -2.2834 -2.2834 -1.8047 -1.8047 3.5973 3.5973 4.6677 4.6677 4.7727 4.7727 4.9838 4.9838 5.4354 5.4354 5.7473 5.7473 6.9427 6.9427 7.7245 7.7246 8.0125 8.0125 8.4201 8.4201 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 0.1925 0.1811 ( 22264 PWs) bands (ev): -40.2123 -40.2123 -40.2123 -40.2123 -21.7581 -21.7581 -21.7511 -21.7511 -8.4344 -8.4344 -8.4004 -8.4004 -6.5287 -6.5287 -6.4178 -6.4178 -6.3669 -6.3669 -6.3517 -6.3517 -2.1622 -2.1622 -1.9237 -1.9237 3.8497 3.8497 4.4243 4.4243 4.8468 4.8468 5.1166 5.1166 5.2265 5.2265 5.4894 5.4894 7.3994 7.3994 7.8310 7.8310 8.2267 8.2267 8.2698 8.2698 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 0.3849-0.0000 ( 22316 PWs) bands (ev): -40.2123 -40.2123 -40.2123 -40.2123 -21.7567 -21.7567 -21.7430 -21.7430 -8.4651 -8.4651 -8.4179 -8.4179 -6.5703 -6.5703 -6.4987 -6.4987 -6.3953 -6.3953 -6.3316 -6.3316 -2.0611 -2.0611 -1.8277 -1.8277 3.6146 3.6146 4.2583 4.2583 4.4268 4.4268 4.6719 4.6719 5.0989 5.0989 5.3515 5.3515 6.7818 6.7818 7.4541 7.4541 8.3729 8.3729 9.4747 9.5437 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 0.3849 0.1811 ( 22317 PWs) bands (ev): -40.2123 -40.2123 -40.2123 -40.2123 -21.7533 -21.7533 -21.7464 -21.7464 -8.4518 -8.4518 -8.4282 -8.4282 -6.5324 -6.5324 -6.4926 -6.4926 -6.4057 -6.4057 -6.3767 -6.3767 -1.9977 -1.9977 -1.8809 -1.8809 3.6889 3.6889 3.9279 3.9279 4.7143 4.7143 4.8706 4.8706 5.0558 5.0558 5.2635 5.2635 6.9783 6.9783 7.2219 7.2219 8.5313 8.5313 8.7686 8.7686 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 = 0.0000-0.5774 0.0000 ( 22348 PWs) bands (ev): -40.2123 -40.2123 -40.2123 -40.2123 -21.7542 -21.7542 -21.7407 -21.7407 -8.4720 -8.4720 -8.4346 -8.4346 -6.5756 -6.5756 -6.5377 -6.5377 -6.4153 -6.4153 -6.3322 -6.3322 -2.0834 -2.0834 -1.6914 -1.6914 3.1516 3.1516 4.2845 4.2845 4.4116 4.4116 4.6592 4.6592 5.0731 5.0731 5.3810 5.3810 6.5939 6.5940 7.1045 7.1045 9.2455 9.2455 9.8121 9.8121 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 = 0.0000-0.5774 0.1811 ( 22290 PWs) bands (ev): -40.2122 -40.2122 -40.2122 -40.2122 -21.7509 -21.7509 -21.7441 -21.7441 -8.4612 -8.4612 -8.4425 -8.4425 -6.5484 -6.5484 -6.5278 -6.5278 -6.4201 -6.4201 -6.3754 -6.3754 -1.9869 -1.9869 -1.7912 -1.7912 3.3731 3.3731 3.8761 3.8761 4.5885 4.5885 4.8672 4.8672 4.9993 4.9993 5.2565 5.2565 6.8325 6.8325 7.0750 7.0750 8.6970 8.6970 8.7706 8.7706 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 = 0.1667 0.2887-0.0000 ( 22313 PWs) bands (ev): -40.2123 -40.2123 -40.2123 -40.2123 -21.7579 -21.7579 -21.7442 -21.7442 -8.4616 -8.4616 -8.4093 -8.4093 -6.5692 -6.5692 -6.4722 -6.4722 -6.3854 -6.3854 -6.3364 -6.3364 -2.0567 -2.0567 -1.8857 -1.8857 3.9774 3.9774 4.0995 4.0995 4.4639 4.4639 4.7878 4.7878 4.9435 4.9435 5.3106 5.3106 7.2081 7.2081 7.6862 7.6862 8.3834 8.3834 8.5240 8.5240 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 = 0.1667 0.2887 0.1811 ( 22301 PWs) bands (ev): -40.2123 -40.2123 -40.2123 -40.2123 -21.7545 -21.7545 -21.7476 -21.7476 -8.4471 -8.4471 -8.4209 -8.4209 -6.5255 -6.5255 -6.4674 -6.4674 -6.3984 -6.3984 -6.3837 -6.3837 -2.0075 -2.0075 -1.9209 -1.9209 3.9452 3.9452 3.9842 3.9842 4.6322 4.6322 4.7706 4.7706 5.0657 5.0657 5.3160 5.3160 7.2970 7.2970 7.6774 7.6774 7.8580 7.8580 8.6414 8.6414 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 = 0.1667 0.4811-0.0000 ( 22319 PWs) bands (ev): -40.2123 -40.2123 -40.2122 -40.2122 -21.7542 -21.7542 -21.7407 -21.7407 -8.4712 -8.4712 -8.4338 -8.4338 -6.5612 -6.5612 -6.5330 -6.5330 -6.4272 -6.4272 -6.3460 -6.3460 -1.9942 -1.9942 -1.7860 -1.7860 3.3751 3.3751 4.0960 4.0960 4.5050 4.5050 4.7029 4.7029 4.7908 4.7908 5.1273 5.1273 7.3795 7.3795 7.4008 7.4009 8.5696 8.5696 8.7563 8.7563 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 = 0.1667 0.4811 0.1811 ( 22333 PWs) bands (ev): -40.2123 -40.2123 -40.2122 -40.2122 -21.7509 -21.7509 -21.7441 -21.7441 -8.4609 -8.4609 -8.4413 -8.4413 -6.5333 -6.5333 -6.5151 -6.5151 -6.4371 -6.4371 -6.3920 -6.3920 -1.9416 -1.9416 -1.8331 -1.8331 3.5636 3.5636 3.9465 3.9465 4.4585 4.4585 4.5369 4.5369 5.0224 5.0224 5.1474 5.1474 7.2155 7.2155 7.2698 7.2698 8.5524 8.5524 9.0576 9.0576 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 = 0.3333 0.5774-0.0000 ( 22335 PWs) bands (ev): -40.2122 -40.2122 -40.2122 -40.2122 -21.7530 -21.7530 -21.7396 -21.7396 -8.4739 -8.4739 -8.4413 -8.4413 -6.5518 -6.5518 -6.5394 -6.5394 -6.4535 -6.4535 -6.3613 -6.3613 -1.8881 -1.8881 -1.8385 -1.8385 3.5160 3.5160 3.8624 3.8624 4.0366 4.0366 4.7789 4.7789 4.9815 4.9815 5.0621 5.0621 7.8256 7.8256 7.8639 7.8639 8.5232 8.5234 8.6445 8.6446 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 = 0.3333 0.5774 0.1811 ( 22320 PWs) bands (ev): -40.2122 -40.2122 -40.2122 -40.2122 -21.7497 -21.7497 -21.7429 -21.7429 -8.4654 -8.4654 -8.4471 -8.4471 -6.5331 -6.5331 -6.4993 -6.4993 -6.4733 -6.4733 -6.4097 -6.4097 -1.8865 -1.8865 -1.8348 -1.8348 3.7791 3.7791 3.8693 3.8693 4.0480 4.0480 4.4451 4.4451 4.9871 4.9871 5.0591 5.0591 7.4008 7.4008 7.4415 7.4415 9.0379 9.0381 9.2925 9.2925 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 6.3712 ev ! total energy = -195.54711619 Ry Harris-Foulkes estimate = -195.54711619 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -28.49719410 Ry hartree contribution = 23.67345615 Ry xc contribution = -72.51639601 Ry ewald contribution = -118.20698224 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file BaLiSb.save init_run : 2.04s CPU 2.19s WALL ( 1 calls) electrons : 40.11s CPU 41.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 1.50s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 33.34s CPU 33.55s WALL ( 8 calls) sum_band : 5.55s CPU 6.19s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.08s CPU 0.07s WALL ( 8 calls) newd : 1.21s CPU 1.88s WALL ( 8 calls) mix_rho : 0.05s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.26s WALL ( 238 calls) cegterg : 30.18s CPU 30.34s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.50s WALL ( 112 calls) addusdens : 0.80s CPU 1.41s WALL ( 8 calls) Called by *egterg: h_psi : 22.90s CPU 23.00s WALL ( 637 calls) s_psi : 1.17s CPU 1.24s WALL ( 637 calls) g_psi : 0.08s CPU 0.07s WALL ( 511 calls) cdiaghg : 3.01s CPU 3.06s WALL ( 609 calls) cegterg:over : 1.22s CPU 1.20s WALL ( 511 calls) cegterg:upda : 1.49s CPU 1.46s WALL ( 511 calls) cegterg:last : 0.35s CPU 0.36s WALL ( 112 calls) cdiaghg:chol : 0.21s CPU 0.19s WALL ( 609 calls) cdiaghg:inve : 0.10s CPU 0.10s WALL ( 609 calls) cdiaghg:para : 0.16s CPU 0.18s WALL ( 1218 calls) Called by h_psi: h_psi:vloc : 20.24s CPU 20.36s WALL ( 637 calls) h_psi:vnl : 2.58s CPU 2.55s WALL ( 637 calls) add_vuspsi : 1.30s CPU 1.28s WALL ( 637 calls) General routines calbec : 1.66s CPU 1.65s WALL ( 749 calls) fft : 0.11s CPU 0.12s WALL ( 154 calls) fftw : 22.30s CPU 22.50s WALL ( 67464 calls) Parallel routines fft_scatter : 6.54s CPU 6.36s WALL ( 67618 calls) PWSCF : 46.18s CPU 48.80s WALL This run was terminated on: 14: 4:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=