Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:56 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 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 64 53 14 4100 3083 446 Max 65 54 15 4107 3108 455 Sum 2335 1921 517 147797 111399 16149 bravais-lattice index = 14 lattice parameter (alat) = 10.2045 a.u. unit-cell volume = 1501.3798 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 10.204520 celldm(2)= 1.000000 celldm(3)= 1.631481 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 1.631481 ) 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 0.612940 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 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 Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) Al 3.00 26.98150 Al( 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 ) ( -0.8157407 ) 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 ) ( 0.8157407 ) 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 ) ( -0.8157407 ) 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 ) ( -0.8157407 ) 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 ) ( 0.8157407 ) 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 ) ( 0.8157407 ) 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 ) ( 0.8157407 ) 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 ) ( -0.8157407 ) 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 ) ( 0.8157407 ) 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 ) ( 0.8157407 ) 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 ) ( -0.8157407 ) 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 ) ( -0.8157407 ) 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 0.2043133), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2043133), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2043133), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2043133), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2043133), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2043133), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2043133), 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: 147797 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 111399 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 794, 48) NL pseudopotentials 1.41 Mb ( 397, 232) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4107) G-vector shells 0.01 Mb ( 1837) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.33 Mb ( 794, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.34 Mb ( 232, 2, 48) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 39.97719, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 46.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 4.8 total cpu time spent up to now is 12.9 secs total energy = -254.47672623 Ry Harris-Foulkes estimate = -254.49378603 Ry estimated scf accuracy < 0.04424914 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.2 secs total energy = -254.48063101 Ry Harris-Foulkes estimate = -254.48170125 Ry estimated scf accuracy < 0.00291696 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-06, avg # of iterations = 4.6 total cpu time spent up to now is 20.7 secs total energy = -254.48116397 Ry Harris-Foulkes estimate = -254.48135838 Ry estimated scf accuracy < 0.00039852 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-07, avg # of iterations = 4.1 total cpu time spent up to now is 24.8 secs total energy = -254.48126068 Ry Harris-Foulkes estimate = -254.48130554 Ry estimated scf accuracy < 0.00009144 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 2.8 total cpu time spent up to now is 28.4 secs total energy = -254.48128466 Ry Harris-Foulkes estimate = -254.48128571 Ry estimated scf accuracy < 0.00000386 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-09, avg # of iterations = 3.4 total cpu time spent up to now is 32.4 secs total energy = -254.48128591 Ry Harris-Foulkes estimate = -254.48128585 Ry estimated scf accuracy < 0.00000019 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-10, avg # of iterations = 3.3 total cpu time spent up to now is 36.7 secs total energy = -254.48128600 Ry Harris-Foulkes estimate = -254.48128599 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-11, avg # of iterations = 3.1 total cpu time spent up to now is 40.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13909 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4318 -20.4318 -20.4309 -20.4309 -20.2537 -20.2537 -20.2536 -20.2536 -20.2535 -20.2535 -20.2516 -20.2516 -5.7010 -5.7010 -4.9143 -4.9143 -2.1573 -2.1573 0.2563 0.2563 0.2631 0.2631 1.7913 1.7913 1.8094 1.8094 2.0310 2.0310 2.8868 2.8868 3.2079 3.2079 3.4764 3.4764 3.6600 3.6600 4.5357 4.5357 4.5512 4.5512 4.8047 4.8047 4.8088 4.8088 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 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 0.2043 ( 13856 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4315 -20.4315 -20.4311 -20.4311 -20.2536 -20.2536 -20.2534 -20.2534 -20.2530 -20.2530 -20.2521 -20.2521 -5.5507 -5.5507 -5.1732 -5.1732 -1.6233 -1.6233 -0.5331 -0.5331 0.5879 0.5879 1.6219 1.6219 1.9847 1.9847 2.2197 2.2197 2.4292 2.4292 2.7432 2.7432 3.0108 3.0108 4.6561 4.6561 4.7193 4.7193 4.7411 4.7411 5.2102 5.2102 5.2835 5.2835 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 13923 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4319 -20.4319 -20.4310 -20.4310 -20.2538 -20.2538 -20.2536 -20.2536 -20.2536 -20.2536 -20.2516 -20.2516 -5.5958 -5.5958 -4.8712 -4.8712 -2.0009 -2.0009 -0.3794 -0.3794 -0.1213 -0.1213 1.3739 1.3739 1.6837 1.6837 2.4171 2.4171 2.8565 2.8565 3.1109 3.1109 3.3346 3.3346 3.9765 3.9765 4.2690 4.2690 4.7690 4.7690 4.9148 4.9148 5.2665 5.2665 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 1.0000 1.0000 1.0000 1.0000 0.1086 0.1086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2043 ( 13919 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4316 -20.4316 -20.4312 -20.4312 -20.2538 -20.2538 -20.2537 -20.2537 -20.2531 -20.2531 -20.2521 -20.2521 -5.4534 -5.4534 -5.1028 -5.1028 -1.5881 -1.5881 -0.7597 -0.7597 0.0425 0.0425 1.3032 1.3032 1.8680 1.8680 2.2740 2.2740 2.4753 2.4753 2.6608 2.6608 3.1608 3.1608 4.1488 4.1488 4.7541 4.7541 4.9297 4.9297 5.2887 5.2887 5.5969 5.5969 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 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 13905 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4319 -20.4319 -20.4312 -20.4312 -20.2541 -20.2541 -20.2538 -20.2538 -20.2535 -20.2535 -20.2517 -20.2517 -5.3302 -5.3302 -4.8118 -4.8118 -1.5649 -1.5649 -1.1473 -1.1473 -0.7896 -0.7896 0.4531 0.4531 1.3577 1.3577 2.4643 2.4643 2.6723 2.6723 3.2044 3.2044 3.5340 3.5340 3.9099 3.9099 4.3369 4.3369 4.7487 4.7487 5.4160 5.4160 5.4393 5.4393 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 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2043 ( 13895 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4317 -20.4317 -20.4313 -20.4313 -20.2540 -20.2540 -20.2538 -20.2538 -20.2531 -20.2531 -20.2521 -20.2521 -5.2166 -5.2166 -4.9594 -4.9594 -1.6843 -1.6843 -1.3089 -1.3089 -0.2728 -0.2728 1.3440 1.3440 1.4092 1.4092 1.5633 1.5633 2.1131 2.1131 2.7180 2.7180 3.0838 3.0838 3.4941 3.4941 4.8055 4.8055 5.4321 5.4321 5.7211 5.7211 6.2625 6.2632 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 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 ( 13930 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4319 -20.4319 -20.4313 -20.4313 -20.2543 -20.2543 -20.2539 -20.2539 -20.2535 -20.2535 -20.2518 -20.2518 -5.1279 -5.1279 -4.8358 -4.8358 -1.4289 -1.4289 -1.1693 -1.1693 -1.0943 -1.0943 -0.1682 -0.1682 1.2278 1.2278 2.3592 2.3592 2.5577 2.5577 3.2818 3.2818 3.7687 3.7687 3.7740 3.7740 4.6356 4.6356 4.7035 4.7035 4.8892 4.8892 4.9010 4.9010 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 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 0.2043 ( 13906 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4318 -20.4318 -20.4314 -20.4314 -20.2541 -20.2541 -20.2539 -20.2539 -20.2531 -20.2531 -20.2522 -20.2522 -5.0523 -5.0523 -4.9044 -4.9044 -1.8226 -1.8226 -1.6222 -1.6222 -0.0885 -0.0885 0.8494 0.8494 1.4130 1.4130 1.5947 1.5947 1.9932 1.9932 2.5581 2.5581 2.7300 2.7300 3.2898 3.2898 4.6998 4.6998 5.4342 5.4342 6.2708 6.2708 6.6526 6.6526 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 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 ( 13889 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4319 -20.4319 -20.4311 -20.4311 -20.2540 -20.2540 -20.2537 -20.2537 -20.2535 -20.2535 -20.2516 -20.2516 -5.4078 -5.4078 -4.8196 -4.8196 -1.7010 -1.7010 -0.9504 -0.9504 -0.6252 -0.6252 0.7223 0.7223 1.1671 1.1671 2.4803 2.4803 3.1111 3.1111 3.3069 3.3069 3.4844 3.4844 3.6307 3.6307 4.2529 4.2529 5.0426 5.0426 5.4077 5.4077 5.5567 5.5568 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 1.0000 1.0000 1.0000 1.0000 0.2837 0.2837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2043 ( 13898 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4317 -20.4317 -20.4313 -20.4313 -20.2539 -20.2539 -20.2538 -20.2538 -20.2531 -20.2531 -20.2521 -20.2521 -5.2840 -5.2840 -4.9944 -4.9944 -1.6256 -1.6256 -1.1509 -1.1509 -0.2473 -0.2473 1.2968 1.2968 1.3435 1.3435 1.7102 1.7102 1.9434 1.9434 3.2639 3.2639 3.4892 3.4892 3.8112 3.8112 4.5798 4.5798 4.8081 4.8081 5.3960 5.3960 5.8358 5.8358 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 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 ( 13891 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4319 -20.4319 -20.4312 -20.4312 -20.2542 -20.2542 -20.2539 -20.2539 -20.2535 -20.2535 -20.2517 -20.2517 -5.1376 -5.1376 -4.8274 -4.8274 -1.3511 -1.3511 -1.1836 -1.1836 -1.0937 -1.0937 -0.0781 -0.0781 0.7234 0.7234 2.1312 2.1312 3.1419 3.1419 3.3603 3.3603 3.6923 3.6923 3.8908 3.8908 4.7324 4.7324 4.9410 4.9410 5.0559 5.0559 5.7195 5.7196 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 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 0.2043 ( 13899 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4318 -20.4318 -20.4314 -20.4314 -20.2541 -20.2541 -20.2539 -20.2539 -20.2531 -20.2531 -20.2522 -20.2522 -5.0587 -5.0587 -4.9020 -4.9020 -1.7842 -1.7842 -1.5839 -1.5839 -0.0688 -0.0688 0.8396 0.8396 0.9971 0.9971 1.4603 1.4603 1.7263 1.7263 2.7159 2.7159 3.5724 3.5724 4.0774 4.0774 4.2506 4.2506 5.6503 5.6503 5.9087 5.9087 6.1082 6.1083 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 1.0000 1.0000 1.0000 1.0000 0.3191 0.3191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 13881 PWs) bands (ev): -48.3824 -48.3824 -48.3823 -48.3823 -20.4319 -20.4319 -20.4313 -20.4313 -20.2543 -20.2543 -20.2538 -20.2538 -20.2535 -20.2535 -20.2517 -20.2517 -4.9368 -4.9368 -4.9364 -4.9364 -1.3394 -1.3394 -1.2891 -1.2891 -0.6511 -0.6511 -0.6443 -0.6443 0.3482 0.3482 1.8378 1.8378 2.7641 2.7641 4.1537 4.1537 4.3618 4.3618 4.3753 4.3753 4.4173 4.4173 4.6847 4.6847 4.8133 4.8133 6.4460 6.4461 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 0.9983 0.9983 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2043 ( 13890 PWs) bands (ev): -48.3824 -48.3824 -48.3824 -48.3824 -20.4318 -20.4318 -20.4314 -20.4314 -20.2541 -20.2541 -20.2540 -20.2540 -20.2531 -20.2531 -20.2522 -20.2522 -4.9237 -4.9237 -4.9235 -4.9235 -1.7790 -1.7790 -1.7462 -1.7462 0.3785 0.3785 0.3827 0.3827 0.5654 0.5654 1.1685 1.1685 2.1506 2.1506 2.1846 2.1846 3.8301 3.8301 4.6801 4.6801 4.9424 4.9424 5.5529 5.5529 5.7271 5.7271 5.7755 5.7755 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2403 ev ! total energy = -254.48128601 Ry Harris-Foulkes estimate = -254.48128601 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.04537714 Ry hartree contribution = 100.49330102 Ry xc contribution = -63.62263056 Ry ewald contribution = -113.30619319 Ry smearing contrib. (-TS) = -0.00038613 Ry convergence has been achieved in 8 iterations Writing output data file NaAl2Sb.save init_run : 1.83s CPU 2.00s WALL ( 1 calls) electrons : 34.29s CPU 35.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.31s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 27.80s CPU 28.12s WALL ( 9 calls) sum_band : 5.23s CPU 5.81s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 1.22s CPU 1.91s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 266 calls) cegterg : 24.68s CPU 24.96s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.81s WALL ( 126 calls) addusdens : 0.80s CPU 1.37s WALL ( 9 calls) Called by *egterg: h_psi : 18.52s CPU 18.74s WALL ( 575 calls) s_psi : 1.40s CPU 1.38s WALL ( 575 calls) g_psi : 0.08s CPU 0.05s WALL ( 435 calls) cdiaghg : 2.89s CPU 2.94s WALL ( 547 calls) cegterg:over : 0.84s CPU 0.88s WALL ( 435 calls) cegterg:upda : 0.94s CPU 0.97s WALL ( 435 calls) cegterg:last : 0.24s CPU 0.26s WALL ( 126 calls) cdiaghg:chol : 0.20s CPU 0.19s WALL ( 547 calls) cdiaghg:inve : 0.09s CPU 0.11s WALL ( 547 calls) cdiaghg:para : 0.13s CPU 0.17s WALL ( 1094 calls) Called by h_psi: h_psi:vloc : 15.59s CPU 15.76s WALL ( 575 calls) h_psi:vnl : 2.87s CPU 2.90s WALL ( 575 calls) add_vuspsi : 1.48s CPU 1.52s WALL ( 575 calls) General routines calbec : 1.84s CPU 1.83s WALL ( 701 calls) fft : 0.17s CPU 0.19s WALL ( 273 calls) ffts : 0.03s CPU 0.03s WALL ( 72 calls) fftw : 17.30s CPU 17.49s WALL ( 81656 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 5.22s CPU 5.21s WALL ( 82001 calls) PWSCF : 39.46s CPU 42.76s WALL This run was terminated on: 19:15:39 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=