Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:53 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 18 8 2 596 168 28 Max 19 9 3 603 187 37 Sum 661 301 91 21505 6453 1153 bravais-lattice index = 14 lattice parameter (alat) = 6.2928 a.u. unit-cell volume = 338.9357 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 242.0000 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)= 6.292788 celldm(2)= 1.000000 celldm(3)= 1.570571 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 1.570571 ) 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 0.636711 ) PseudoPot. # 1 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 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 ) ( -0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( -0.7852853 ) 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 ) ( -0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( -0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( -0.7852853 ) 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 ) ( -0.7852853 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1273423), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2546845), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1273423), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2546845), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1273423), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2546845), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1273423), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2546845), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1273423), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2546845), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1273423), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2546845), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1273423), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2546845), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1273423), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2546845), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1273423), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2546845), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1273423), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2546845), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1273423), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2546845), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1273423), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2546845), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 21505 G-vectors FFT dimensions: ( 32, 32, 50) Smooth grid: 6453 G-vectors FFT dimensions: ( 24, 24, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 44, 18) NL pseudopotentials 0.02 Mb ( 22, 68) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 599) G-vector shells 0.00 Mb ( 292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 44, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.04 Mb ( 68, 2, 18) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 9.99883, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.4 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.92E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3.1 secs total energy = -39.77887539 Ry Harris-Foulkes estimate = -39.78041022 Ry estimated scf accuracy < 0.00492387 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-05, avg # of iterations = 1.2 total cpu time spent up to now is 3.6 secs total energy = -39.77898745 Ry Harris-Foulkes estimate = -39.77904047 Ry estimated scf accuracy < 0.00026814 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 3.7 total cpu time spent up to now is 4.4 secs total energy = -39.77908473 Ry Harris-Foulkes estimate = -39.77909191 Ry estimated scf accuracy < 0.00001191 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.7 total cpu time spent up to now is 5.1 secs total energy = -39.77908631 Ry Harris-Foulkes estimate = -39.77908780 Ry estimated scf accuracy < 0.00000339 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 1.2 total cpu time spent up to now is 5.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 797 PWs) bands (ev): -4.6094 -4.6094 -0.0413 -0.0413 2.6608 2.6608 11.9726 11.9726 12.6728 12.6728 13.6378 13.6378 14.5911 14.5911 15.5843 15.5843 16.6127 16.6127 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.0000 0.1273 ( 796 PWs) bands (ev): -4.3849 -4.3849 -1.1489 -1.1489 4.2140 4.2140 12.1443 12.1443 12.8545 12.8545 13.0675 13.0675 14.1084 14.1084 14.4515 14.4515 16.7856 16.7856 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.0000 0.2547 ( 802 PWs) bands (ev): -3.7136 -3.7136 -2.6094 -2.6094 6.9875 6.9875 10.1689 10.1689 12.6166 12.6166 13.2528 13.2528 13.3515 13.3515 13.9874 13.9874 17.3102 17.3102 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 797 PWs) bands (ev): -4.3853 -4.3853 0.1526 0.1526 2.8942 2.8942 10.2980 10.2980 11.5367 11.5367 13.0677 13.0677 14.3311 14.3311 15.1344 15.1344 16.7198 16.7198 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.1283 0.1273 ( 796 PWs) bands (ev): -4.1610 -4.1610 -0.9381 -0.9381 4.4189 4.4189 10.5074 10.5074 11.7056 11.7056 12.5512 12.5512 13.5946 13.5946 14.2210 14.2210 16.4967 16.4967 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.1283 0.2547 ( 801 PWs) bands (ev): -3.4907 -3.4907 -2.3898 -2.3898 7.1376 7.1376 10.1534 10.1534 11.1307 11.1307 12.0238 12.0238 12.4848 12.4848 13.2651 13.2651 16.4261 16.4261 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 809 PWs) bands (ev): -3.7172 -3.7172 0.7008 0.7008 3.5819 3.5819 7.3679 7.3679 10.2983 10.2983 11.0206 11.0206 13.1865 13.1865 14.1322 14.1322 14.8549 14.8549 occupation numbers 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 0.2566 0.1273 ( 806 PWs) bands (ev): -3.4940 -3.4940 -0.3242 -0.3242 4.9545 4.9545 7.6692 7.6692 10.0369 10.0369 10.6904 10.6904 12.9521 12.9521 13.5674 13.5674 15.0994 15.0994 occupation numbers 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 0.2566 0.2547 ( 793 PWs) bands (ev): -2.8284 -2.8284 -1.7404 -1.7404 7.1145 7.1145 8.6512 8.6512 8.8760 8.8760 11.0871 11.0871 11.3923 11.3923 12.3354 12.3354 15.0731 15.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1056 0.1056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 809 PWs) bands (ev): -2.6288 -2.6288 1.3536 1.3536 4.6110 4.6110 5.0034 5.0034 8.4788 8.4788 9.5383 9.5383 11.0045 11.0045 13.3848 13.3848 13.6911 13.6911 occupation numbers 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 0.1273 ( 805 PWs) bands (ev): -2.4096 -2.4096 0.5683 0.5683 4.4819 4.4819 6.5366 6.5366 7.5310 7.5310 9.7441 9.7441 11.7962 11.7962 12.7475 12.7475 14.0553 14.0553 occupation numbers 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 0.2547 ( 807 PWs) bands (ev): -1.7595 -1.7595 -0.7156 -0.7156 5.0624 5.0624 6.1271 6.1271 9.0541 9.0541 10.4250 10.4250 11.2742 11.2742 11.7582 11.7582 14.3426 14.3426 occupation numbers 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 0.5132-0.0000 ( 813 PWs) bands (ev): -1.2648 -1.2648 0.9256 0.9256 4.3883 4.3883 5.9502 5.9502 6.4830 6.4830 8.9575 8.9575 9.1141 9.1141 12.9618 12.9618 13.1620 13.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1273 ( 807 PWs) bands (ev): -1.0606 -1.0606 0.8672 0.8672 3.4414 3.4414 5.3715 5.3715 7.6064 7.6064 9.2805 9.2805 10.2978 10.2978 12.2900 12.2900 13.4369 13.4369 occupation numbers 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 0.5132 0.2547 ( 810 PWs) bands (ev): -0.4749 -0.4749 0.3417 0.3417 3.1848 3.1848 4.0170 4.0170 9.7402 9.7402 10.1880 10.1880 10.9406 10.9406 11.6270 11.6270 14.1888 14.1888 occupation numbers 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 = 0.1111 0.1925-0.0000 ( 805 PWs) bands (ev): -3.9390 -3.9390 0.5258 0.5258 3.3552 3.3552 8.5425 8.5425 9.5945 9.5945 12.4958 12.4958 13.3516 13.3516 14.0716 14.0716 16.6915 16.6916 occupation numbers 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 = 0.1111 0.1925 0.1273 ( 800 PWs) bands (ev): -3.7154 -3.7154 -0.5247 -0.5247 4.8003 4.8003 8.7932 8.7932 9.7475 9.7475 11.5218 11.5218 12.7970 12.7970 13.7841 13.7841 16.8017 16.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9811 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2547 ( 804 PWs) bands (ev): -3.0479 -3.0479 -1.9548 -1.9548 7.2990 7.2990 9.4538 9.4538 9.5839 9.5839 10.5421 10.5421 11.6694 11.6694 11.9523 11.9523 16.7255 16.7255 occupation numbers 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 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 798 PWs) bands (ev): -3.0581 -3.0581 1.1692 1.1692 4.2468 4.2468 6.1317 6.1317 8.0806 8.0806 10.4220 10.4220 11.9503 11.9503 12.5737 12.5737 15.7465 15.7465 occupation numbers 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 = 0.1111 0.3208 0.1273 ( 803 PWs) bands (ev): -2.8368 -2.8368 0.2471 0.2471 5.1657 5.1657 6.7512 6.7512 8.1134 8.1134 9.4879 9.4879 11.5502 11.5502 13.0486 13.0486 15.9386 15.9386 occupation numbers 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 = 0.1111 0.3208 0.2547 ( 804 PWs) bands (ev): -2.1787 -2.1787 -1.1113 -1.1113 6.2493 6.2493 7.3475 7.3475 8.6647 8.6647 9.5063 9.5063 10.4234 10.4234 11.9706 11.9706 16.1678 16.1679 occupation numbers 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 = 0.1111 0.4491-0.0000 ( 801 PWs) bands (ev): -1.7971 -1.7971 1.4351 1.4351 4.4762 4.4762 5.5300 5.5300 7.0253 7.0253 8.4162 8.4162 9.9364 9.9364 11.8398 11.8398 15.0704 15.0705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1273 ( 805 PWs) bands (ev): -1.5842 -1.5842 1.0203 1.0203 3.8652 3.8652 6.3298 6.3298 7.0521 7.0521 8.3134 8.3134 10.6612 10.6612 11.6236 11.6236 15.2987 15.2987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2547 ( 805 PWs) bands (ev): -0.9600 -0.9600 0.0040 0.0040 4.1092 4.1092 5.0693 5.0693 8.3126 8.3126 9.3389 9.3389 10.2936 10.2936 12.2686 12.2686 15.6852 15.6852 occupation numbers 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 = 0.1111 0.5774-0.0000 ( 802 PWs) bands (ev): -0.7065 -0.7065 0.6540 0.6540 4.6768 4.6768 6.0044 6.0044 6.5985 6.5985 7.7658 7.7658 8.6229 8.6229 11.6051 11.6051 14.8478 14.8489 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1273 ( 801 PWs) bands (ev): -0.5158 -0.5158 0.7206 0.7206 3.7188 3.7188 5.0406 5.0406 7.2949 7.2949 8.6942 8.6942 9.7801 9.7801 10.9953 10.9953 15.0712 15.0712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2547 ( 804 PWs) bands (ev): 0.0085 0.0085 0.5992 0.5992 3.0994 3.0994 3.7273 3.7273 8.1029 8.1029 9.1814 9.1814 10.9188 10.9188 12.0601 12.0601 15.7023 15.7030 occupation numbers 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 = 0.2222 0.3849-0.0000 ( 797 PWs) bands (ev): -1.9910 -1.9910 1.6103 1.6103 5.1554 5.1554 5.5491 5.5491 5.8770 5.8770 9.2856 9.2856 10.2024 10.2024 10.7212 10.7212 14.1496 14.1496 occupation numbers 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 = 0.2222 0.3849 0.1273 ( 799 PWs) bands (ev): -1.7758 -1.7758 1.0074 1.0074 4.6657 4.6657 5.9863 5.9863 7.2366 7.2366 8.0171 8.0171 9.5477 9.5477 12.0956 12.0956 15.3255 15.3255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2547 ( 804 PWs) bands (ev): -1.1418 -1.1418 -0.1436 -0.1436 5.0494 5.0494 5.8716 5.8716 7.2527 7.2527 8.0251 8.0251 10.1194 10.1194 12.4525 12.4525 17.0559 17.0559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 800 PWs) bands (ev): -0.6581 -0.6581 1.1482 1.1482 4.5481 4.5481 5.8431 5.8431 6.7055 6.7055 7.4439 7.4439 8.9414 8.9414 9.5816 9.5816 13.2078 13.2078 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1273 ( 800 PWs) bands (ev): -0.4647 -0.4647 1.1210 1.1210 4.1226 4.1226 5.2267 5.2267 6.2424 6.2424 8.2321 8.2321 8.8591 8.8591 10.7381 10.7381 14.3988 14.3988 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 0.2894 0.2894 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2547 ( 805 PWs) bands (ev): 0.0758 0.0758 0.7631 0.7631 3.7926 3.7926 4.4645 4.4645 6.1684 6.1684 7.1616 7.1616 11.1385 11.1385 12.4493 12.4493 16.3147 16.3147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 807 PWs) bands (ev): 0.4580 0.4580 0.4948 0.4948 3.9520 3.9520 6.6121 6.6121 7.0083 7.0083 7.7605 7.7605 7.9819 7.9819 8.2079 8.2079 12.4090 12.4090 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 0.0000 0.0000 k = 0.3333 0.5774 0.1273 ( 786 PWs) bands (ev): 0.5944 0.5944 0.6231 0.6231 4.1761 4.1761 5.3054 5.3054 5.5523 5.5523 7.2400 7.2400 9.7244 9.7244 9.8590 9.8590 13.5952 13.5952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2547 ( 804 PWs) bands (ev): 0.8696 0.8696 0.8769 0.8769 4.1815 4.1815 4.3923 4.3923 4.8739 4.8739 5.9709 5.9709 11.9616 11.9616 12.1420 12.1420 16.1004 16.1004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8469 ev ! total energy = -39.77908654 Ry Harris-Foulkes estimate = -39.77908654 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 10.56355234 Ry hartree contribution = 0.28619202 Ry xc contribution = -24.53914096 Ry ewald contribution = -26.08959255 Ry smearing contrib. (-TS) = -0.00009738 Ry convergence has been achieved in 5 iterations Writing output data file Sb.save init_run : 0.25s CPU 0.30s WALL ( 1 calls) electrons : 3.97s CPU 4.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.15s CPU 0.17s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 3.09s CPU 3.25s WALL ( 6 calls) sum_band : 0.72s CPU 0.75s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.01s CPU 0.01s WALL ( 6 calls) newd : 0.14s CPU 0.15s WALL ( 6 calls) mix_rho : 0.01s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 468 calls) cegterg : 2.97s CPU 3.09s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.42s WALL ( 216 calls) addusdens : 0.05s CPU 0.06s WALL ( 6 calls) Called by *egterg: h_psi : 1.34s CPU 1.46s WALL ( 904 calls) s_psi : 0.11s CPU 0.09s WALL ( 904 calls) g_psi : 0.00s CPU 0.00s WALL ( 652 calls) cdiaghg : 1.38s CPU 1.43s WALL ( 832 calls) cegterg:over : 0.10s CPU 0.07s WALL ( 652 calls) cegterg:upda : 0.05s CPU 0.06s WALL ( 652 calls) cegterg:last : 0.03s CPU 0.02s WALL ( 216 calls) cdiaghg:chol : 0.08s CPU 0.08s WALL ( 832 calls) cdiaghg:inve : 0.02s CPU 0.02s WALL ( 832 calls) cdiaghg:para : 0.06s CPU 0.11s WALL ( 1664 calls) Called by h_psi: h_psi:vloc : 1.15s CPU 1.25s WALL ( 904 calls) h_psi:vnl : 0.20s CPU 0.21s WALL ( 904 calls) add_vuspsi : 0.11s CPU 0.12s WALL ( 904 calls) General routines calbec : 0.10s CPU 0.12s WALL ( 1120 calls) fft : 0.03s CPU 0.02s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 1.27s CPU 1.38s WALL ( 50416 calls) interpolate : 0.00s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 0.78s CPU 0.90s WALL ( 50644 calls) PWSCF : 5.52s CPU 6.68s WALL This run was terminated on: 21:12: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=