Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:39 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 13 8 2 433 222 36 Max 14 9 3 441 239 47 Sum 475 313 97 15727 8343 1499 bravais-lattice index = 14 lattice parameter (alat) = 5.0255 a.u. unit-cell volume = 204.0516 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 5.025537 celldm(2)= 1.000000 celldm(3)= 1.856359 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 1.856359 ) 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 0.538689 ) PseudoPot. # 1 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Zn 12.00 65.40900 Zn( 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 ) ( -0.9281793 ) 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 ) ( 0.9281793 ) 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 ) ( -0.9281793 ) 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 ) ( -0.9281793 ) 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 ) ( 0.9281793 ) 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 ) ( 0.9281793 ) 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 ) ( 0.9281793 ) 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 ) ( -0.9281793 ) 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 ) ( 0.9281793 ) 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 ) ( 0.9281793 ) 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 ) ( -0.9281793 ) 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 ) ( -0.9281793 ) 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= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016529 k( 2) = ( 0.0000000 0.0000000 0.1077378), wk = 0.0033058 k( 3) = ( 0.0000000 0.0000000 0.2154756), wk = 0.0033058 k( 4) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0099174 k( 5) = ( 0.0000000 0.1049728 0.1077378), wk = 0.0198347 k( 6) = ( 0.0000000 0.1049728 0.2154756), wk = 0.0198347 k( 7) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0099174 k( 8) = ( 0.0000000 0.2099456 0.1077378), wk = 0.0198347 k( 9) = ( 0.0000000 0.2099456 0.2154756), wk = 0.0198347 k( 10) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0099174 k( 11) = ( 0.0000000 0.3149183 0.1077378), wk = 0.0198347 k( 12) = ( 0.0000000 0.3149183 0.2154756), wk = 0.0198347 k( 13) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0099174 k( 14) = ( 0.0000000 0.4198911 0.1077378), wk = 0.0198347 k( 15) = ( 0.0000000 0.4198911 0.2154756), wk = 0.0198347 k( 16) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0099174 k( 17) = ( 0.0000000 0.5248639 0.1077378), wk = 0.0198347 k( 18) = ( 0.0000000 0.5248639 0.2154756), wk = 0.0198347 k( 19) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0099174 k( 20) = ( 0.0909091 0.1574592 0.1077378), wk = 0.0198347 k( 21) = ( 0.0909091 0.1574592 0.2154756), wk = 0.0198347 k( 22) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0198347 k( 23) = ( 0.0909091 0.2624319 0.1077378), wk = 0.0396694 k( 24) = ( 0.0909091 0.2624319 0.2154756), wk = 0.0396694 k( 25) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0198347 k( 26) = ( 0.0909091 0.3674047 0.1077378), wk = 0.0396694 k( 27) = ( 0.0909091 0.3674047 0.2154756), wk = 0.0396694 k( 28) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0198347 k( 29) = ( 0.0909091 0.4723775 0.1077378), wk = 0.0396694 k( 30) = ( 0.0909091 0.4723775 0.2154756), wk = 0.0396694 k( 31) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0099174 k( 32) = ( 0.0909091 0.5773503 0.1077378), wk = 0.0198347 k( 33) = ( 0.0909091 0.5773503 0.2154756), wk = 0.0198347 k( 34) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0099174 k( 35) = ( 0.1818182 0.3149183 0.1077378), wk = 0.0198347 k( 36) = ( 0.1818182 0.3149183 0.2154756), wk = 0.0198347 k( 37) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0198347 k( 38) = ( 0.1818182 0.4198911 0.1077378), wk = 0.0396694 k( 39) = ( 0.1818182 0.4198911 0.2154756), wk = 0.0396694 k( 40) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0198347 k( 41) = ( 0.1818182 0.5248639 0.1077378), wk = 0.0396694 k( 42) = ( 0.1818182 0.5248639 0.2154756), wk = 0.0396694 k( 43) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0099174 k( 44) = ( 0.2727273 0.4723775 0.1077378), wk = 0.0198347 k( 45) = ( 0.2727273 0.4723775 0.2154756), wk = 0.0198347 k( 46) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0099174 k( 47) = ( 0.2727273 0.5773503 0.1077378), wk = 0.0198347 k( 48) = ( 0.2727273 0.5773503 0.2154756), wk = 0.0198347 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016529 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0033058 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0033058 k( 4) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0099174 k( 5) = ( 0.0000000 0.0909091 0.2000000), wk = 0.0198347 k( 6) = ( 0.0000000 0.0909091 0.4000000), wk = 0.0198347 k( 7) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0099174 k( 8) = ( 0.0000000 0.1818182 0.2000000), wk = 0.0198347 k( 9) = ( 0.0000000 0.1818182 0.4000000), wk = 0.0198347 k( 10) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0099174 k( 11) = ( 0.0000000 0.2727273 0.2000000), wk = 0.0198347 k( 12) = ( 0.0000000 0.2727273 0.4000000), wk = 0.0198347 k( 13) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0099174 k( 14) = ( 0.0000000 0.3636364 0.2000000), wk = 0.0198347 k( 15) = ( 0.0000000 0.3636364 0.4000000), wk = 0.0198347 k( 16) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0099174 k( 17) = ( 0.0000000 0.4545455 0.2000000), wk = 0.0198347 k( 18) = ( 0.0000000 0.4545455 0.4000000), wk = 0.0198347 k( 19) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0099174 k( 20) = ( 0.0909091 0.0909091 0.2000000), wk = 0.0198347 k( 21) = ( 0.0909091 0.0909091 0.4000000), wk = 0.0198347 k( 22) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0198347 k( 23) = ( 0.0909091 0.1818182 0.2000000), wk = 0.0396694 k( 24) = ( 0.0909091 0.1818182 0.4000000), wk = 0.0396694 k( 25) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0198347 k( 26) = ( 0.0909091 0.2727273 0.2000000), wk = 0.0396694 k( 27) = ( 0.0909091 0.2727273 0.4000000), wk = 0.0396694 k( 28) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0198347 k( 29) = ( 0.0909091 0.3636364 0.2000000), wk = 0.0396694 k( 30) = ( 0.0909091 0.3636364 0.4000000), wk = 0.0396694 k( 31) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0099174 k( 32) = ( 0.0909091 0.4545455 0.2000000), wk = 0.0198347 k( 33) = ( 0.0909091 0.4545455 0.4000000), wk = 0.0198347 k( 34) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0099174 k( 35) = ( 0.1818182 0.1818182 0.2000000), wk = 0.0198347 k( 36) = ( 0.1818182 0.1818182 0.4000000), wk = 0.0198347 k( 37) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0198347 k( 38) = ( 0.1818182 0.2727273 0.2000000), wk = 0.0396694 k( 39) = ( 0.1818182 0.2727273 0.4000000), wk = 0.0396694 k( 40) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0198347 k( 41) = ( 0.1818182 0.3636364 0.2000000), wk = 0.0396694 k( 42) = ( 0.1818182 0.3636364 0.4000000), wk = 0.0396694 k( 43) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0099174 k( 44) = ( 0.2727273 0.2727273 0.2000000), wk = 0.0198347 k( 45) = ( 0.2727273 0.2727273 0.4000000), wk = 0.0198347 k( 46) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0099174 k( 47) = ( 0.2727273 0.3636364 0.2000000), wk = 0.0198347 k( 48) = ( 0.2727273 0.3636364 0.4000000), wk = 0.0198347 Dense grid: 15727 G-vectors FFT dimensions: ( 27, 27, 50) Smooth grid: 8343 G-vectors FFT dimensions: ( 24, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 62, 32) NL pseudopotentials 0.03 Mb ( 31, 68) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.00 Mb ( 440) G-vector shells 0.00 Mb ( 207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 62, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 68, 2, 32) Arrays for rho mixing 0.18 Mb ( 1458, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 23.99316, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 4.6 total cpu time spent up to now is 5.3 secs total energy = -296.64160377 Ry Harris-Foulkes estimate = -296.64266479 Ry estimated scf accuracy < 0.00570712 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 2.0 total cpu time spent up to now is 6.8 secs total energy = -296.64183904 Ry Harris-Foulkes estimate = -296.64367780 Ry estimated scf accuracy < 0.00335495 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 8.3 secs total energy = -296.64283273 Ry Harris-Foulkes estimate = -296.64296556 Ry estimated scf accuracy < 0.00047242 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 2.3 total cpu time spent up to now is 9.8 secs total energy = -296.64290661 Ry Harris-Foulkes estimate = -296.64290637 Ry estimated scf accuracy < 0.00000089 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-09, avg # of iterations = 3.3 total cpu time spent up to now is 11.6 secs total energy = -296.64290784 Ry Harris-Foulkes estimate = -296.64290783 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 13.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1063 PWs) bands (ev): 0.7251 0.7251 2.5911 2.5911 3.2832 3.2832 3.4012 3.4012 3.4412 3.4412 3.7081 3.7081 3.7605 3.7605 3.9297 3.9297 4.0617 4.0617 4.1023 4.1023 4.2644 4.2644 7.5127 7.5127 8.1741 8.1741 24.8065 24.8065 28.5096 28.5097 28.7369 28.7370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1077 ( 1052 PWs) bands (ev): 0.9662 0.9662 2.5578 2.5578 3.2904 3.2904 3.4008 3.4008 3.4344 3.4344 3.7020 3.7020 3.7461 3.7461 3.9603 3.9603 4.0851 4.0851 4.0873 4.0873 4.2487 4.2487 5.5395 5.5395 10.6906 10.6906 21.7166 21.7166 28.7463 28.7463 28.9806 28.9806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2155 ( 1064 PWs) bands (ev): 1.6266 1.6266 2.3233 2.3233 3.3769 3.3769 3.4049 3.4049 3.4182 3.4182 3.7027 3.7027 3.7094 3.7094 3.8941 3.8941 4.0269 4.0269 4.1417 4.1417 4.1517 4.1517 4.2041 4.2041 13.9786 13.9786 17.6924 17.6924 29.3931 29.3931 29.6487 29.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 1053 PWs) bands (ev): 0.9704 0.9704 2.6952 2.6952 3.3015 3.3015 3.4128 3.4128 3.4493 3.4493 3.7285 3.7285 3.7794 3.7794 3.9024 3.9024 3.9766 3.9766 4.0674 4.0674 4.2196 4.2196 7.9025 7.9025 8.3022 8.3022 25.0594 25.0594 25.2122 25.2122 26.8701 26.8701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1077 ( 1054 PWs) bands (ev): 1.2085 1.2085 2.6752 2.6752 3.3060 3.3060 3.4075 3.4075 3.4415 3.4415 3.7191 3.7191 3.7597 3.7597 3.9367 3.9367 3.9680 3.9680 4.0774 4.0774 4.1984 4.1984 5.8366 5.8366 10.9245 10.9245 21.9390 21.9390 25.4742 25.4742 27.1299 27.1299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2155 ( 1045 PWs) bands (ev): 1.8542 1.8542 2.4942 2.4942 3.3604 3.3604 3.4061 3.4061 3.4306 3.4306 3.6752 3.6752 3.7215 3.7215 3.7907 3.7907 4.0287 4.0287 4.1263 4.1263 4.1557 4.1557 4.4523 4.4523 14.2107 14.2107 17.9195 17.9195 26.2037 26.2037 27.3896 27.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 1047 PWs) bands (ev): 1.6740 1.6740 2.9180 2.9180 3.3240 3.3240 3.4082 3.4082 3.4785 3.4785 3.7332 3.7332 3.8274 3.8274 3.8580 3.8580 3.8797 3.8797 4.0018 4.0018 4.2050 4.2050 8.7327 8.7327 8.9223 8.9223 20.9538 20.9538 24.8243 24.8243 25.6403 25.6403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1077 ( 1047 PWs) bands (ev): 1.8932 1.8932 2.9252 2.9252 3.3264 3.3264 3.3880 3.3880 3.4658 3.4658 3.7033 3.7033 3.8031 3.8031 3.8615 3.8615 3.9366 3.9366 4.0349 4.0349 4.1848 4.1848 6.5557 6.5557 11.6297 11.6297 21.1633 21.1633 22.6491 22.6491 24.8455 24.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2155 ( 1042 PWs) bands (ev): 2.4498 2.4498 2.8705 2.8705 3.3166 3.3166 3.3474 3.3474 3.4745 3.4745 3.5889 3.5889 3.8110 3.8110 3.8406 3.8406 4.0357 4.0357 4.1172 4.1172 4.2325 4.2325 4.9559 4.9559 14.8975 14.8975 18.5713 18.5713 22.0009 22.0009 23.2089 23.2089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1045 PWs) bands (ev): 2.5693 2.5693 2.9867 2.9867 3.3049 3.3049 3.4003 3.4003 3.5669 3.5669 3.7336 3.7336 3.8545 3.8545 3.9651 3.9651 4.0273 4.0273 4.1051 4.1051 4.2213 4.2213 9.5809 9.5809 10.3825 10.3825 17.0132 17.0132 22.6230 22.6230 23.1826 23.1826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1077 ( 1041 PWs) bands (ev): 2.6692 2.6692 3.0024 3.0024 3.2889 3.2889 3.3440 3.3440 3.6092 3.6092 3.8007 3.8007 3.8789 3.8789 4.0065 4.0065 4.0522 4.0522 4.1262 4.1262 4.2059 4.2059 7.6474 7.6474 12.7958 12.7958 17.2560 17.2560 20.9853 20.9853 23.3481 23.3487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2155 ( 1049 PWs) bands (ev): 2.8648 2.8648 2.9980 2.9980 3.2440 3.2440 3.2572 3.2572 3.7293 3.7293 3.8175 3.8175 3.8973 3.8973 3.9665 3.9665 4.1133 4.1133 4.1588 4.1588 4.6784 4.6784 5.8812 5.8812 15.9773 15.9773 17.9082 17.9082 19.3552 19.3552 19.8215 19.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 1030 PWs) bands (ev): 2.8380 2.8380 2.9204 2.9204 3.1393 3.1393 3.4510 3.4510 3.7086 3.7086 3.8284 3.8284 3.8774 3.8774 4.1324 4.1324 4.2434 4.2434 4.2958 4.2958 5.2491 5.2491 10.8793 10.8793 12.1888 12.1888 13.5579 13.5579 19.1121 19.1121 20.2652 20.2652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1077 ( 1033 PWs) bands (ev): 2.8329 2.8329 2.9118 2.9118 3.1630 3.1630 3.3479 3.3479 3.7131 3.7131 3.8690 3.8690 4.0168 4.0168 4.1043 4.1043 4.2470 4.2470 4.3011 4.3011 5.4376 5.4376 9.1718 9.1718 13.7075 13.7075 14.3688 14.3688 17.5918 17.5918 21.9845 21.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2155 ( 1041 PWs) bands (ev): 2.8546 2.8546 2.9063 2.9063 3.1605 3.1605 3.1932 3.1932 3.8525 3.8525 3.9638 3.9638 4.0076 4.0076 4.0900 4.0900 4.2644 4.2644 4.2944 4.2944 6.1352 6.1352 7.4051 7.4051 14.4574 14.4574 15.5119 15.5119 17.8747 17.8747 21.0608 21.0608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 1032 PWs) bands (ev): 2.8023 2.8023 2.8806 2.8806 3.0472 3.0472 3.4444 3.4444 3.7011 3.7011 3.8443 3.8443 4.0002 4.0002 4.1668 4.1668 4.3571 4.3571 4.4004 4.4004 7.3633 7.3633 10.0646 10.0646 13.1730 13.1730 14.1695 14.1695 16.1185 16.1185 17.5527 17.5528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1077 ( 1036 PWs) bands (ev): 2.8107 2.8107 2.8313 2.8313 3.0924 3.0924 3.3332 3.3332 3.7173 3.7173 3.9045 3.9045 4.0653 4.0653 4.1724 4.1724 4.3613 4.3613 4.4024 4.4024 7.5660 7.5660 10.0084 10.0084 11.8777 11.8777 14.0422 14.0422 16.8723 16.8724 19.3268 19.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2155 ( 1041 PWs) bands (ev): 2.8035 2.8035 2.8338 2.8338 3.1067 3.1067 3.1559 3.1559 3.8450 3.8450 3.9791 3.9791 4.0747 4.0747 4.1940 4.1940 4.3736 4.3736 4.3961 4.3961 8.2021 8.2021 9.2251 9.2251 11.6637 11.6637 12.6213 12.6213 19.6504 19.6504 21.4161 21.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1043 PWs) bands (ev): 1.4478 1.4478 2.8678 2.8678 3.3135 3.3135 3.4235 3.4235 3.4464 3.4464 3.7557 3.7557 3.8224 3.8224 3.8348 3.8348 3.8890 3.8890 4.0305 4.0305 4.1975 4.1975 8.5820 8.5820 8.6013 8.6013 23.0781 23.0781 23.2804 23.2804 25.5361 25.5361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1077 ( 1050 PWs) bands (ev): 1.6761 1.6761 2.8689 2.8689 3.3209 3.3209 3.4008 3.4008 3.4334 3.4334 3.7192 3.7192 3.7993 3.7993 3.8514 3.8514 3.9311 3.9311 4.0535 4.0535 4.1793 4.1793 6.3307 6.3307 11.3949 11.3949 22.3185 22.3185 23.3346 23.3346 23.6341 23.6341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2155 ( 1046 PWs) bands (ev): 2.2757 2.2757 2.7812 2.7812 3.3337 3.3337 3.3686 3.3686 3.4273 3.4273 3.5739 3.5739 3.7943 3.7943 3.8287 3.8287 4.0314 4.0314 4.1108 4.1108 4.2041 4.2041 4.7954 4.7954 14.6710 14.6710 18.3631 18.3631 24.0879 24.0879 24.3199 24.3199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 1040 PWs) bands (ev): 2.3045 2.3045 3.0512 3.0512 3.3056 3.3056 3.3953 3.3953 3.4542 3.4542 3.6228 3.6228 3.7921 3.7921 3.9340 3.9340 3.9942 3.9942 4.1096 4.1096 4.1933 4.1933 9.2324 9.2324 9.8246 9.8246 19.0850 19.0850 21.5116 21.5116 24.6629 24.6629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1077 ( 1047 PWs) bands (ev): 2.4774 2.4774 3.0719 3.0719 3.2982 3.2982 3.3668 3.3668 3.4500 3.4500 3.6088 3.6088 3.8491 3.8491 3.9459 3.9459 4.0184 4.0184 4.0992 4.0992 4.2070 4.2070 7.2213 7.2213 12.3369 12.3369 19.3249 19.3249 21.7355 21.7355 23.0185 23.0185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2155 ( 1048 PWs) bands (ev): 2.8528 2.8528 3.0787 3.0787 3.2599 3.2599 3.3093 3.3093 3.4790 3.4790 3.5533 3.5533 3.8970 3.8970 3.9723 3.9723 4.0794 4.0794 4.1191 4.1191 4.4756 4.4756 5.5067 5.5067 15.5705 15.5705 19.1037 19.1037 20.2513 20.2513 21.3726 21.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 1032 PWs) bands (ev): 2.9075 2.9075 3.0175 3.0175 3.2184 3.2184 3.4343 3.4343 3.6252 3.6252 3.7024 3.7024 3.8363 3.8363 3.9705 3.9705 4.1323 4.1323 4.2262 4.2262 4.7766 4.7766 10.3608 10.3608 11.4485 11.4485 15.3599 15.3599 20.2457 20.2457 20.9931 20.9931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1077 ( 1033 PWs) bands (ev): 2.9119 2.9119 3.0299 3.0299 3.2327 3.2327 3.3416 3.3416 3.6148 3.6148 3.8124 3.8124 3.9060 3.9060 4.0028 4.0028 4.1067 4.1067 4.2302 4.2302 4.9136 4.9136 8.5482 8.5482 13.7117 13.7117 15.6059 15.6059 19.3646 19.3646 20.5083 20.5083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2155 ( 1048 PWs) bands (ev): 2.9585 2.9585 3.0314 3.0314 3.2053 3.2053 3.2438 3.2438 3.7241 3.7241 3.8134 3.8134 3.9311 3.9311 4.0067 4.0067 4.1816 4.1816 4.2378 4.2378 5.5318 5.5318 6.7749 6.7749 16.3050 16.3050 16.6203 16.6203 17.9705 17.9705 20.4797 20.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1038 PWs) bands (ev): 2.8925 2.8925 2.9700 2.9700 3.0978 3.0978 3.4492 3.4492 3.6906 3.6906 3.8227 3.8227 3.8993 3.8993 4.1266 4.1266 4.2237 4.2237 4.3333 4.3333 6.4798 6.4798 11.3920 11.3920 12.7025 12.7025 13.3827 13.3827 17.6892 17.6892 18.9617 18.9617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1077 ( 1035 PWs) bands (ev): 2.8936 2.8936 2.9286 2.9286 3.1507 3.1507 3.3419 3.3419 3.6766 3.6766 3.8847 3.8847 4.0137 4.0137 4.1066 4.1066 4.2205 4.2205 4.3362 4.3362 6.6865 6.6865 10.2195 10.2195 12.4298 12.4298 15.0460 15.0460 16.6161 16.6161 19.7232 19.7232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2155 ( 1034 PWs) bands (ev): 2.8922 2.8922 2.9332 2.9332 3.1540 3.1540 3.1900 3.1900 3.7896 3.7896 3.9314 3.9314 4.0309 4.0309 4.1166 4.1166 4.2613 4.2613 4.3239 4.3239 7.3666 7.3666 8.5730 8.5730 13.0708 13.0708 14.1946 14.1946 18.8476 18.8476 20.4730 20.4730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 1038 PWs) bands (ev): 2.8582 2.8582 2.9480 2.9480 3.0560 3.0560 3.4436 3.4436 3.6841 3.6841 3.8381 3.8381 3.9696 3.9696 4.1399 4.1399 4.3058 4.3058 4.3650 4.3650 8.5864 8.5864 9.1947 9.1947 14.0143 14.0143 14.9397 14.9397 15.4363 15.4363 17.0385 17.0385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1077 ( 1038 PWs) bands (ev): 2.8732 2.8732 2.8822 2.8822 3.1194 3.1194 3.3383 3.3383 3.6719 3.6719 3.9143 3.9143 4.0370 4.0370 4.1446 4.1446 4.3026 4.3026 4.3612 4.3612 8.8002 8.8002 9.3186 9.3186 12.9330 12.9330 13.0810 13.0810 17.8133 17.8133 18.5332 18.5332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.2155 ( 1034 PWs) bands (ev): 2.8611 2.8611 2.8943 2.8943 3.1305 3.1305 3.1731 3.1731 3.7838 3.7838 3.9379 3.9379 4.0856 4.0856 4.1967 4.1967 4.3006 4.3006 4.3395 4.3395 9.3471 9.3471 9.5861 9.5861 11.6502 11.6502 11.7010 11.7010 20.2094 20.2094 20.6712 20.6712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1037 PWs) bands (ev): 3.0387 3.0387 3.2032 3.2032 3.2205 3.2205 3.3108 3.3108 3.4792 3.4792 3.5709 3.5709 3.7621 3.7621 3.9093 3.9093 4.1393 4.1393 4.1869 4.1869 4.7334 4.7334 10.1913 10.1913 11.1977 11.1977 17.4909 17.4909 17.7982 17.7982 23.2075 23.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9751 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1077 ( 1041 PWs) bands (ev): 3.0632 3.0632 3.1855 3.1855 3.2200 3.2200 3.3331 3.3331 3.4841 3.4841 3.5702 3.5702 3.8418 3.8418 3.9563 3.9563 4.0925 4.0925 4.2084 4.2084 4.8491 4.8491 8.3501 8.3501 13.5081 13.5081 17.7486 17.7486 18.0370 18.0370 21.4513 21.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2155 ( 1039 PWs) bands (ev): 3.1046 3.1046 3.1523 3.1523 3.2613 3.2613 3.3453 3.3453 3.4894 3.4894 3.5348 3.5348 3.8859 3.8859 3.9920 3.9920 4.1607 4.1607 4.2287 4.2287 5.3945 5.3945 6.5913 6.5913 16.6387 16.6387 18.5118 18.5118 18.6296 18.6296 19.7618 19.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 1033 PWs) bands (ev): 3.0943 3.0943 3.1526 3.1526 3.1920 3.1920 3.4287 3.4287 3.5995 3.5995 3.7088 3.7088 3.7851 3.7851 3.9374 3.9374 4.1129 4.1129 4.2927 4.2927 6.1286 6.1286 11.6448 11.6448 12.9577 12.9577 14.1675 14.1675 16.6535 16.6535 19.7759 19.7759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1077 ( 1038 PWs) bands (ev): 3.0763 3.0763 3.1326 3.1326 3.2411 3.2411 3.3419 3.3419 3.5808 3.5808 3.7469 3.7469 3.8704 3.8704 3.9867 3.9867 4.0720 4.0720 4.3038 4.3038 6.3303 6.3303 9.9585 9.9585 14.3709 14.3709 15.0815 15.0815 16.9078 16.9078 18.2046 18.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2155 ( 1038 PWs) bands (ev): 3.0655 3.0655 3.1250 3.1250 3.2211 3.2211 3.3035 3.3035 3.6361 3.6361 3.7289 3.7289 3.8897 3.8897 3.9648 3.9648 4.1952 4.1952 4.2961 4.2961 7.0044 7.0044 8.2265 8.2265 15.1185 15.1185 16.2268 16.2268 17.6474 17.6474 18.2069 18.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 1037 PWs) bands (ev): 3.0343 3.0343 3.1071 3.1071 3.1442 3.1442 3.4400 3.4400 3.6450 3.6450 3.7984 3.7984 3.8249 3.8249 4.0717 4.0717 4.1351 4.1351 4.2841 4.2841 8.2286 8.2286 10.8596 10.8596 13.8729 13.8729 14.9521 14.9521 16.1237 16.1237 16.7636 16.7636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1077 ( 1037 PWs) bands (ev): 3.0271 3.0271 3.0628 3.0628 3.2283 3.2283 3.3532 3.3532 3.5873 3.5873 3.8533 3.8533 3.9336 3.9336 4.0410 4.0410 4.1344 4.1344 4.2863 4.2863 8.4483 8.4483 10.9148 10.9148 12.4642 12.4642 14.7829 14.7829 16.3930 16.3930 17.4750 17.4750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2155 ( 1036 PWs) bands (ev): 3.0230 3.0230 3.0840 3.0840 3.1999 3.1999 3.2620 3.2620 3.6593 3.6593 3.8191 3.8191 3.9981 3.9981 4.0424 4.0424 4.1887 4.1887 4.2671 4.2671 9.1171 9.1171 10.1906 10.1906 12.2291 12.2291 13.2809 13.2809 17.1520 17.1520 18.3259 18.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 1029 PWs) bands (ev): 3.1415 3.1415 3.2079 3.2079 3.2807 3.2807 3.4004 3.4004 3.6094 3.6094 3.7069 3.7069 3.7683 3.7683 3.9748 3.9748 4.0668 4.0668 4.2621 4.2621 8.0379 8.0379 12.8963 12.8963 13.4829 13.4829 13.9096 13.9096 14.8420 14.8420 18.8668 18.8669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1077 ( 1040 PWs) bands (ev): 3.1326 3.1326 3.2280 3.2280 3.2969 3.2969 3.3341 3.3341 3.5971 3.5971 3.7015 3.7015 3.8213 3.8213 3.9984 3.9984 4.0535 4.0535 4.2715 4.2715 8.2646 8.2646 11.7955 11.7955 13.6121 13.6121 13.7391 13.7391 16.4482 16.4482 17.2125 17.2125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2155 ( 1031 PWs) bands (ev): 3.1385 3.1385 3.1879 3.1879 3.2910 3.2910 3.3617 3.3617 3.5842 3.5842 3.6861 3.6861 3.8408 3.8408 3.9340 3.9340 4.1756 4.1756 4.2633 4.2633 8.9645 8.9645 10.1614 10.1614 14.2883 14.2883 14.4795 14.4795 15.5221 15.5221 15.6689 15.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 1026 PWs) bands (ev): 3.1549 3.1549 3.2236 3.2236 3.2992 3.2992 3.4098 3.4098 3.5876 3.5876 3.6892 3.6892 3.8099 3.8099 4.0216 4.0216 4.0781 4.0781 4.1800 4.1800 10.3873 10.3873 10.4874 10.4874 13.0744 13.0744 15.5897 15.5897 16.5474 16.5474 16.6220 16.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1077 ( 1035 PWs) bands (ev): 3.1585 3.1585 3.2428 3.2428 3.3078 3.3078 3.3519 3.3519 3.5779 3.5779 3.7082 3.7082 3.8272 3.8272 3.9850 3.9850 4.1117 4.1117 4.1904 4.1904 10.6327 10.6327 10.6849 10.6849 13.2756 13.2756 14.3984 14.3984 14.4847 14.4847 16.9313 16.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2155 ( 1041 PWs) bands (ev): 3.1762 3.1762 3.2321 3.2321 3.2979 3.2979 3.3418 3.3418 3.5817 3.5817 3.6976 3.6976 3.8292 3.8292 3.9392 3.9392 4.1673 4.1673 4.2110 4.2110 11.2378 11.2378 11.2792 11.2792 12.7569 12.7569 12.9114 12.9114 14.1958 14.1958 15.3672 15.3672 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 0.6729 0.6729 0.0895 0.0895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2476 ev ! total energy = -296.64290785 Ry Harris-Foulkes estimate = -296.64290785 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -116.05428886 Ry hartree contribution = 91.32352412 Ry xc contribution = -94.36638666 Ry ewald contribution = -177.54571709 Ry smearing contrib. (-TS) = -0.00003936 Ry convergence has been achieved in 6 iterations Writing output data file Zn.save init_run : 0.50s CPU 0.54s WALL ( 1 calls) electrons : 11.07s CPU 11.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.42s CPU 0.44s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.26s CPU 9.61s WALL ( 7 calls) sum_band : 1.64s CPU 1.68s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.17s CPU 0.16s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 720 calls) cegterg : 9.03s CPU 9.33s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.67s WALL ( 336 calls) addusdens : 0.05s CPU 0.05s WALL ( 7 calls) Called by *egterg: h_psi : 5.00s CPU 5.30s WALL ( 1310 calls) s_psi : 0.23s CPU 0.25s WALL ( 1310 calls) g_psi : 0.01s CPU 0.01s WALL ( 926 calls) cdiaghg : 3.48s CPU 3.51s WALL ( 1214 calls) cegterg:over : 0.26s CPU 0.22s WALL ( 926 calls) cegterg:upda : 0.16s CPU 0.14s WALL ( 926 calls) cegterg:last : 0.05s CPU 0.07s WALL ( 336 calls) cdiaghg:chol : 0.17s CPU 0.18s WALL ( 1214 calls) cdiaghg:inve : 0.05s CPU 0.06s WALL ( 1214 calls) cdiaghg:para : 0.18s CPU 0.22s WALL ( 2428 calls) Called by h_psi: h_psi:vloc : 4.35s CPU 4.66s WALL ( 1310 calls) h_psi:vnl : 0.65s CPU 0.63s WALL ( 1310 calls) add_vuspsi : 0.35s CPU 0.34s WALL ( 1310 calls) General routines calbec : 0.39s CPU 0.38s WALL ( 1646 calls) fft : 0.01s CPU 0.02s WALL ( 211 calls) ffts : 0.01s CPU 0.00s WALL ( 56 calls) fftw : 4.86s CPU 5.19s WALL ( 143924 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 2.43s CPU 2.64s WALL ( 144191 calls) PWSCF : 13.18s CPU 14.81s WALL This run was terminated on: 21:17:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=