Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:34:54 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 23 10 3 2443 710 115 Max 24 11 4 2472 749 134 Sum 859 379 121 88635 26183 4437 bravais-lattice index = 14 lattice parameter (alat) = 5.4554 a.u. unit-cell volume = 602.1441 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 424.0000 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)= 5.455450 celldm(2)= 1.000000 celldm(3)= 4.282310 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 4.282310 ) 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 0.233519 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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 PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) Au 11.00 196.96660 Au( 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 ) ( -2.1411549 ) 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 ) ( 2.1411549 ) 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 ) ( -2.1411549 ) 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 ) ( -2.1411549 ) 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 ) ( 2.1411549 ) 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 ) ( 2.1411549 ) 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 ) ( 2.1411549 ) 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 ) ( -2.1411549 ) 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 ) ( 2.1411549 ) 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 ) ( 2.1411549 ) 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 ) ( -2.1411549 ) 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 ) ( -2.1411549 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0778396), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0778396), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0778396), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0778396), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0778396), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0778396), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0778396), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0778396), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0778396), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0778396), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0778396), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0778396), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0778396), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0778396), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 88635 G-vectors FFT dimensions: ( 36, 36, 160) Smooth grid: 26183 G-vectors FFT dimensions: ( 24, 24, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 194, 62) NL pseudopotentials 0.28 Mb ( 97, 192) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2460) G-vector shells 0.01 Mb ( 1200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 194, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.36 Mb ( 192, 2, 62) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 51.99525, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 9.1 secs total energy = -308.88191725 Ry Harris-Foulkes estimate = -310.80535901 Ry estimated scf accuracy < 2.43522322 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-03, avg # of iterations = 4.5 total cpu time spent up to now is 14.2 secs total energy = -308.66686796 Ry Harris-Foulkes estimate = -311.90667860 Ry estimated scf accuracy < 8.11756599 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-03, avg # of iterations = 3.8 total cpu time spent up to now is 18.1 secs total energy = -310.35816892 Ry Harris-Foulkes estimate = -310.44493773 Ry estimated scf accuracy < 0.24647342 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-04, avg # of iterations = 3.5 total cpu time spent up to now is 21.7 secs total energy = -310.39993763 Ry Harris-Foulkes estimate = -310.41818154 Ry estimated scf accuracy < 0.04883094 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-05, avg # of iterations = 4.1 total cpu time spent up to now is 25.5 secs total energy = -310.41086380 Ry Harris-Foulkes estimate = -310.41175890 Ry estimated scf accuracy < 0.00205362 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.95E-06, avg # of iterations = 7.0 total cpu time spent up to now is 31.4 secs total energy = -310.41191104 Ry Harris-Foulkes estimate = -310.41237678 Ry estimated scf accuracy < 0.00077065 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 5.2 total cpu time spent up to now is 35.7 secs total energy = -310.41211090 Ry Harris-Foulkes estimate = -310.41217998 Ry estimated scf accuracy < 0.00013707 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 3.0 total cpu time spent up to now is 38.8 secs total energy = -310.41214703 Ry Harris-Foulkes estimate = -310.41215003 Ry estimated scf accuracy < 0.00000713 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.4 total cpu time spent up to now is 43.1 secs total energy = -310.41215041 Ry Harris-Foulkes estimate = -310.41215054 Ry estimated scf accuracy < 0.00000048 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-10, avg # of iterations = 2.5 total cpu time spent up to now is 46.1 secs total energy = -310.41215041 Ry Harris-Foulkes estimate = -310.41215048 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 3.0 total cpu time spent up to now is 49.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3237 PWs) bands (ev): -10.0103 -10.0103 -9.9256 -9.9256 -7.8898 -7.8898 -7.7212 -7.7212 2.6367 2.6367 3.9503 3.9503 4.2185 4.2185 4.2437 4.2437 5.1988 5.1988 6.4076 6.4076 6.4320 6.4320 6.9037 6.9037 7.1384 7.1384 7.2881 7.2881 7.3415 7.3415 7.3674 7.3674 7.4776 7.4776 7.8363 7.8363 7.8643 7.8643 7.8652 7.8652 8.3116 8.3116 8.3428 8.3428 8.6607 8.6607 9.1758 9.1758 9.4114 9.4114 9.6838 9.6838 11.6060 11.6060 13.2252 13.2252 14.4583 14.4583 16.1160 16.1160 17.4304 17.4304 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 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 0.0000 0.0778 ( 3237 PWs) bands (ev): -9.9902 -9.9902 -9.9479 -9.9479 -7.8469 -7.8469 -7.7627 -7.7627 2.8576 2.8576 3.4465 3.4465 4.2188 4.2188 4.2217 4.2217 5.8662 5.8662 6.4140 6.4140 6.4262 6.4262 6.7802 6.7802 7.0150 7.0150 7.1459 7.1459 7.1773 7.1773 7.2831 7.2831 7.7414 7.7414 7.8641 7.8641 7.8657 7.8657 7.9789 7.9789 8.0833 8.0833 8.2206 8.2206 8.8730 8.8730 9.0952 9.0952 9.4932 9.4932 9.6266 9.6266 11.9529 11.9529 12.6965 12.6965 14.9979 14.9979 15.7608 15.7608 17.5322 17.5322 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 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 0.1155-0.0000 ( 3241 PWs) bands (ev): -9.8946 -9.8946 -9.8095 -9.8095 -7.8490 -7.8490 -7.6836 -7.6836 2.7693 2.7693 4.1867 4.1867 4.3249 4.3249 4.4431 4.4431 5.1456 5.1456 6.1252 6.1252 6.4200 6.4200 6.4880 6.4880 6.9230 6.9230 7.0727 7.0727 7.1696 7.1696 7.2329 7.2329 7.6565 7.6565 7.7577 7.7577 7.8621 7.8621 7.9343 7.9343 7.9479 7.9479 8.3063 8.3063 8.5740 8.5740 9.0248 9.0248 9.3186 9.3186 9.5894 9.5894 11.7740 11.7740 13.1946 13.1946 15.0724 15.0724 16.5069 16.5069 17.8216 17.8217 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 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 0.1155 0.0778 ( 3247 PWs) bands (ev): -9.8744 -9.8744 -9.8319 -9.8319 -7.8068 -7.8068 -7.7242 -7.7242 2.9878 2.9878 3.5790 3.5790 4.4223 4.4223 4.4388 4.4388 5.6936 5.6936 6.0959 6.0959 6.4204 6.4204 6.4703 6.4703 6.9204 6.9204 6.9792 6.9792 7.1384 7.1384 7.2885 7.2885 7.5210 7.5210 7.7807 7.7807 7.8295 7.8295 7.9233 7.9233 7.9524 7.9524 8.1314 8.1314 8.7552 8.7552 8.9645 8.9645 9.3887 9.3887 9.5272 9.5272 12.1082 12.1082 12.7863 12.7863 15.4831 15.4831 16.1655 16.1655 17.9481 17.9481 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 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 0.2309-0.0000 ( 3252 PWs) bands (ev): -9.5678 -9.5678 -9.4810 -9.4810 -7.7509 -7.7509 -7.5942 -7.5942 3.0628 3.0628 4.4014 4.4014 4.5066 4.5066 4.9733 4.9733 5.0730 5.0730 5.2066 5.2066 6.0212 6.0212 6.3399 6.3399 6.4979 6.4979 6.6503 6.6503 6.8249 6.8249 6.9495 6.9495 7.1987 7.1987 7.4620 7.4620 7.9831 7.9831 8.1298 8.1298 8.2371 8.2371 8.3024 8.3024 8.3251 8.3251 8.6943 8.6943 9.1360 9.1360 9.4449 9.4449 12.0874 12.0874 13.0760 13.0760 16.4383 16.4383 17.4859 17.4859 18.6618 18.6618 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 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 0.2309 0.0778 ( 3260 PWs) bands (ev): -9.5472 -9.5472 -9.5039 -9.5039 -7.7108 -7.7108 -7.6325 -7.6325 3.2626 3.2626 3.8003 3.8003 4.7709 4.7709 4.8820 4.8820 5.2111 5.2111 5.3232 5.3232 6.0706 6.0706 6.3255 6.3255 6.5741 6.5741 6.7064 6.7064 6.7650 6.7650 6.8709 6.8709 7.2617 7.2617 7.6257 7.6257 7.7463 7.7463 7.9540 7.9540 8.2596 8.2596 8.2774 8.2774 8.4468 8.4468 8.6430 8.6430 9.2155 9.2155 9.3739 9.3739 12.3496 12.3496 12.8360 12.8360 16.6830 16.6830 17.1898 17.1898 18.8476 18.8476 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 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 0.3464-0.0000 ( 3268 PWs) bands (ev): -9.0945 -9.0945 -9.0037 -9.0037 -7.6650 -7.6650 -7.5200 -7.5200 3.2962 3.2962 3.8821 3.8821 3.9486 3.9486 4.4449 4.4449 5.2596 5.2596 5.3786 5.3786 5.4882 5.4882 5.7584 5.7584 6.2287 6.2287 6.3562 6.3562 6.6365 6.6365 7.0448 7.0448 7.3163 7.3163 7.7101 7.7101 7.9876 7.9876 8.0539 8.0539 8.2362 8.2362 8.4364 8.4364 8.6532 8.6532 8.8870 8.8870 9.2329 9.2329 9.4222 9.4222 12.4015 12.4015 12.8861 12.8861 17.7981 17.7981 18.4597 18.4597 19.0473 19.0473 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 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 0.3464 0.0778 ( 3260 PWs) bands (ev): -9.0733 -9.0733 -9.0280 -9.0280 -7.6273 -7.6273 -7.5549 -7.5549 3.4173 3.4173 3.6877 3.6877 4.0853 4.0853 4.3335 4.3335 5.2641 5.2641 5.3121 5.3121 5.4589 5.4589 5.7038 5.7038 6.4015 6.4015 6.5282 6.5282 6.6172 6.6172 7.0783 7.0783 7.4564 7.4564 7.6701 7.6701 7.7645 7.7645 7.8409 7.8409 8.3328 8.3328 8.4463 8.4463 8.7364 8.7364 8.8555 8.8555 9.2720 9.2720 9.3681 9.3681 12.5365 12.5365 12.7774 12.7774 17.9344 17.9344 18.2459 18.2459 19.2970 19.2970 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 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 0.4619-0.0000 ( 3268 PWs) bands (ev): -8.5986 -8.5986 -8.5008 -8.5008 -7.6768 -7.6768 -7.5441 -7.5441 3.1023 3.1023 3.1651 3.1651 3.4766 3.4766 3.9699 3.9699 5.2017 5.2017 5.2502 5.2502 5.4300 5.4300 5.6527 5.6527 5.9805 5.9805 6.1389 6.1389 6.4139 6.4139 6.7636 6.7636 7.1867 7.1867 7.8223 7.8223 7.9250 7.9250 7.9370 7.9370 8.5603 8.5603 9.0343 9.0343 9.3659 9.3659 9.5598 9.5598 9.9571 9.9571 10.2514 10.2514 12.4709 12.4709 12.9811 12.9811 17.6647 17.6647 18.3115 18.3115 18.5368 18.5368 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 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 0.4619 0.0778 ( 3272 PWs) bands (ev): -8.5765 -8.5765 -8.5279 -8.5279 -7.6411 -7.6411 -7.5750 -7.5750 3.0681 3.0681 3.1067 3.1067 3.6885 3.6885 3.9599 3.9599 5.1100 5.1100 5.2105 5.2105 5.2650 5.2650 5.3616 5.3616 6.1821 6.1821 6.3140 6.3140 6.6224 6.6224 7.0704 7.0704 7.3337 7.3337 7.5107 7.5107 7.6450 7.6450 7.7879 7.7879 8.7321 8.7321 8.9534 8.9534 9.4442 9.4442 9.5281 9.5281 10.0422 10.0422 10.1905 10.1905 12.6061 12.6061 12.8603 12.8603 17.7732 17.7732 18.0575 18.0575 18.6434 18.6434 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 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 = 0.0000-0.5774 0.0000 ( 3284 PWs) bands (ev): -8.3327 -8.3327 -8.2294 -8.2294 -7.7493 -7.7493 -7.6239 -7.6239 2.8457 2.8457 2.8916 2.8916 3.4151 3.4151 3.7525 3.7525 5.1636 5.1636 5.1670 5.1670 5.4427 5.4427 5.6333 5.6333 6.0175 6.0175 6.1408 6.1408 6.3337 6.3337 6.4713 6.4713 7.1202 7.1202 7.7686 7.7686 7.8391 7.8391 7.8902 7.8902 8.5371 8.5371 9.0414 9.0414 9.8607 9.8607 9.8714 9.8714 10.8847 10.8847 11.0952 11.0952 12.8203 12.8203 13.0282 13.0282 16.1817 16.1817 16.6439 16.6439 18.4739 18.4739 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 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 = 0.0000-0.5774 0.0778 ( 3290 PWs) bands (ev): -8.3105 -8.3105 -8.2596 -8.2596 -7.7136 -7.7136 -7.6517 -7.6517 2.8187 2.8187 2.8411 2.8411 3.5934 3.5934 3.7791 3.7791 5.1121 5.1121 5.1701 5.1701 5.1951 5.1951 5.2958 5.2958 6.1039 6.1039 6.2363 6.2363 6.6554 6.6554 6.9460 6.9460 7.2692 7.2692 7.4303 7.4303 7.5690 7.5690 7.7232 7.7232 8.7146 8.7146 8.9509 8.9509 9.8613 9.8613 9.8670 9.8670 10.9825 10.9825 11.0882 11.0882 12.8652 12.8652 12.9708 12.9708 16.2671 16.2671 16.4916 16.4916 18.5260 18.5261 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 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 = 0.1000 0.1732-0.0000 ( 3256 PWs) bands (ev): -9.6732 -9.6732 -9.5870 -9.5870 -7.7793 -7.7793 -7.6198 -7.6198 2.9812 2.9812 4.4061 4.4061 4.5005 4.5005 4.8569 4.8569 5.1500 5.1500 5.4208 5.4208 6.1417 6.1417 6.4209 6.4209 6.5216 6.5216 6.7347 6.7347 6.8345 6.8345 6.9546 6.9546 7.4474 7.4474 7.4933 7.4933 7.9351 7.9351 8.0839 8.0839 8.1686 8.1686 8.2133 8.2133 8.4312 8.4312 8.7849 8.7849 9.1897 9.1897 9.4564 9.4564 12.0068 12.0068 13.1209 13.1209 16.0627 16.0627 17.2062 17.2062 18.4672 18.4672 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 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 = 0.1000 0.1732 0.0778 ( 3250 PWs) bands (ev): -9.6527 -9.6527 -9.6097 -9.6097 -7.7385 -7.7385 -7.6589 -7.6589 3.1890 3.1890 3.7530 3.7530 4.7586 4.7586 4.8289 4.8289 5.4147 5.4147 5.4662 5.4662 6.1906 6.1906 6.3943 6.3943 6.4910 6.4910 6.6652 6.6652 6.8802 6.8802 7.1522 7.1522 7.2889 7.2889 7.6131 7.6131 7.7424 7.7424 7.9396 7.9396 8.1694 8.1694 8.1763 8.1763 8.5639 8.5639 8.7548 8.7548 9.2470 9.2470 9.3888 9.3888 12.2954 12.2954 12.8411 12.8411 16.3420 16.3420 16.8947 16.8947 18.6384 18.6385 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 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 = 0.1000 0.2887-0.0000 ( 3269 PWs) bands (ev): -9.2717 -9.2717 -9.1827 -9.1827 -7.6859 -7.6859 -7.5365 -7.5365 3.2450 3.2450 4.2091 4.2091 4.4307 4.4307 4.5745 4.5745 5.2859 5.2859 5.3933 5.3933 5.5909 5.5909 5.9349 5.9349 6.2790 6.2790 6.4865 6.4865 6.6785 6.6785 6.9257 6.9257 7.1512 7.1512 7.2068 7.2068 7.8247 7.8247 7.9687 7.9687 8.1417 8.1417 8.3345 8.3345 8.7684 8.7684 8.9107 8.9107 9.1389 9.1389 9.3559 9.3559 12.3331 12.3331 12.9747 12.9747 17.4894 17.4894 18.3130 18.3130 19.2507 19.2507 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 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 = 0.1000 0.2887 0.0778 ( 3264 PWs) bands (ev): -9.2508 -9.2508 -9.2064 -9.2064 -7.6473 -7.6473 -7.5727 -7.5727 3.4137 3.4137 3.8430 3.8430 4.5282 4.5282 4.5988 4.5988 5.3009 5.3009 5.3547 5.3547 5.6823 5.6823 5.8826 5.8826 6.3714 6.3714 6.4923 6.4923 6.7132 6.7132 6.8680 6.8680 7.2554 7.2554 7.3621 7.3621 7.6843 7.6843 7.8109 7.8109 8.1249 8.1249 8.3329 8.3329 8.8120 8.8120 8.8896 8.8896 9.1826 9.1826 9.2936 9.2936 12.5114 12.5114 12.8293 12.8293 17.6564 17.6564 18.0471 18.0471 19.4929 19.4929 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 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 = 0.1000 0.4041-0.0000 ( 3279 PWs) bands (ev): -8.7801 -8.7801 -8.6855 -8.6855 -7.6489 -7.6489 -7.5114 -7.5114 3.3193 3.3193 3.5799 3.5799 3.6646 3.6646 4.1887 4.1887 5.1333 5.1333 5.4187 5.4187 5.5298 5.5298 5.6242 5.6242 5.9685 5.9685 6.1997 6.1997 6.5328 6.5328 6.8407 6.8407 7.1542 7.1542 7.7094 7.7094 7.8439 7.8439 7.9795 7.9795 8.1640 8.1640 8.3371 8.3371 8.7954 8.7954 9.1142 9.1142 9.9018 9.9018 10.1148 10.1148 12.6774 12.6774 12.9552 12.9552 18.6494 18.6494 18.9417 18.9417 19.1462 19.1463 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 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 = 0.1000 0.4041 0.0778 ( 3281 PWs) bands (ev): -8.7583 -8.7583 -8.7112 -8.7112 -7.6125 -7.6125 -7.5440 -7.5440 3.3433 3.3433 3.4565 3.4565 3.8704 3.8704 4.1589 4.1589 5.0344 5.0344 5.1795 5.1795 5.5474 5.5474 5.6092 5.6092 6.0678 6.0678 6.2792 6.2792 6.6821 6.6821 7.0398 7.0398 7.2732 7.2732 7.4764 7.4764 7.6982 7.6982 7.8268 7.8268 8.2650 8.2650 8.3519 8.3519 8.8601 8.8601 9.0304 9.0304 9.9727 9.9727 10.0757 10.0757 12.7557 12.7557 12.8944 12.8944 18.6749 18.6749 18.7889 18.7889 19.4219 19.4219 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 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 = 0.1000 0.5196-0.0000 ( 3290 PWs) bands (ev): -8.3621 -8.3621 -8.2599 -8.2599 -7.7206 -7.7206 -7.5941 -7.5941 3.0068 3.0068 3.0508 3.0508 3.4869 3.4869 3.8753 3.8753 5.1321 5.1321 5.3450 5.3450 5.4293 5.4293 5.6298 5.6298 5.7565 5.7565 6.0725 6.0725 6.3039 6.3039 6.6343 6.6343 6.9736 6.9736 7.6243 7.6243 7.8054 7.8054 7.9443 7.9443 8.4365 8.4365 8.8729 8.8729 9.2542 9.2542 9.3555 9.3555 10.6938 10.6938 10.9994 10.9994 13.1366 13.1366 13.6149 13.6149 16.7021 16.7021 17.2258 17.2258 18.9465 18.9466 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 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 = 0.1000 0.5196 0.0778 ( 3289 PWs) bands (ev): -8.3399 -8.3399 -8.2894 -8.2894 -7.6851 -7.6851 -7.6225 -7.6225 2.9751 2.9751 2.9989 2.9989 3.6746 3.6746 3.8887 3.8887 5.0320 5.0320 5.2234 5.2234 5.3668 5.3668 5.4169 5.4169 5.8204 5.8204 6.0166 6.0166 6.6670 6.6670 6.9833 6.9833 7.2257 7.2257 7.3012 7.3012 7.6356 7.6356 7.7383 7.7383 8.5642 8.5642 8.7908 8.7908 9.2832 9.2832 9.3316 9.3316 10.7955 10.7955 10.9464 10.9464 13.2578 13.2578 13.4970 13.4970 16.8144 16.8144 17.0715 17.0715 18.9955 18.9955 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 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 = 0.2000 0.3464-0.0000 ( 3278 PWs) bands (ev): -8.8476 -8.8476 -8.7540 -8.7540 -7.6397 -7.6397 -7.5005 -7.5005 3.3787 3.3787 3.9365 3.9365 4.0751 4.0751 4.1093 4.1093 4.8796 4.8796 5.1874 5.1874 5.7548 5.7548 5.9930 5.9930 6.1154 6.1154 6.4031 6.4031 6.5554 6.5554 6.7903 6.7903 6.9161 6.9161 7.2488 7.2488 7.4287 7.4287 7.6912 7.6912 8.0210 8.0210 8.1684 8.1684 8.7852 8.7852 9.0091 9.0091 9.9354 9.9354 10.1617 10.1617 12.8271 12.8271 12.9613 12.9613 18.8894 18.8894 19.5157 19.5157 19.8880 19.8880 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 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 = 0.2000 0.3464 0.0778 ( 3285 PWs) bands (ev): -8.8259 -8.8259 -8.7793 -8.7793 -7.6031 -7.6031 -7.5336 -7.5336 3.4700 3.4700 3.7005 3.7005 4.2051 4.2051 4.2592 4.2592 4.8180 4.8180 4.9077 4.9077 5.8990 5.8990 6.0071 6.0071 6.1611 6.1611 6.4408 6.4408 6.5892 6.5892 6.7142 6.7142 6.9915 6.9915 7.2561 7.2561 7.4250 7.4250 7.8418 7.8418 7.8821 7.8821 8.1195 8.1195 8.7855 8.7855 8.9189 8.9189 10.0143 10.0143 10.1220 10.1220 12.8715 12.8715 12.9384 12.9384 18.9692 18.9692 19.2216 19.2216 20.2590 20.2590 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 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 = 0.2000 0.4619-0.0000 ( 3296 PWs) bands (ev): -8.4047 -8.4047 -8.3040 -8.3040 -7.6793 -7.6793 -7.5512 -7.5512 3.3378 3.3378 3.4692 3.4692 3.6808 3.6808 4.0024 4.0024 4.5916 4.5916 5.0110 5.0110 5.6851 5.6851 5.9043 5.9043 5.9276 5.9276 6.1850 6.1850 6.4040 6.4040 6.5298 6.5298 7.0635 7.0635 7.1238 7.1238 7.7176 7.7176 7.8831 7.8831 8.0377 8.0377 8.1637 8.1637 8.6586 8.6586 8.8886 8.8886 10.6366 10.6366 10.9280 10.9280 13.6326 13.6326 13.9207 13.9207 18.1198 18.1198 18.5768 18.5768 19.9034 19.9034 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 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 = 0.2000 0.4619 0.0778 ( 3289 PWs) bands (ev): -8.3825 -8.3825 -8.3326 -8.3326 -7.6439 -7.6439 -7.5803 -7.5803 3.3220 3.3220 3.3796 3.3796 3.8585 3.8585 4.0354 4.0354 4.6063 4.6063 4.8534 4.8534 5.6012 5.6012 5.7773 5.7773 5.9763 5.9763 6.1643 6.1643 6.4468 6.4468 6.7644 6.7644 6.9913 6.9913 7.3563 7.3563 7.6692 7.6692 7.8275 7.8275 8.0175 8.0175 8.1486 8.1486 8.6409 8.6409 8.7775 8.7775 10.7318 10.7318 10.8742 10.8742 13.7106 13.7106 13.8546 13.8546 18.2227 18.2228 18.4493 18.4493 19.9422 19.9422 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 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 = 0.2000 0.5774-0.0000 ( 3318 PWs) bands (ev): -8.1548 -8.1548 -8.0483 -8.0483 -7.7690 -7.7690 -7.6479 -7.6479 3.2012 3.2012 3.2501 3.2501 3.6129 3.6129 4.0452 4.0452 4.5700 4.5700 4.8192 4.8192 5.6261 5.6261 5.7566 5.7566 5.9097 5.9097 6.0829 6.0829 6.3114 6.3114 6.5650 6.5650 6.9008 6.9008 7.0505 7.0505 7.7087 7.7087 8.0193 8.0193 8.2236 8.2236 8.4375 8.4375 8.7104 8.7104 8.8943 8.8943 10.8142 10.8142 10.9425 10.9425 14.9847 14.9847 15.1498 15.1498 16.4630 16.4630 16.6103 16.6103 19.9272 19.9272 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 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 = 0.2000 0.5774 0.0778 ( 3301 PWs) bands (ev): -8.1335 -8.1335 -8.0819 -8.0819 -7.7318 -7.7318 -7.6729 -7.6729 3.1725 3.1725 3.1951 3.1951 3.7825 3.7825 4.0131 4.0131 4.6339 4.6339 4.8064 4.8064 5.4917 5.4917 5.5336 5.5336 5.8941 5.8941 6.0383 6.0383 6.3524 6.3524 6.7238 6.7238 7.0776 7.0776 7.3049 7.3049 7.6740 7.6740 7.8151 7.8151 8.2094 8.2094 8.3996 8.3996 8.7172 8.7172 8.8066 8.8066 10.8730 10.8730 10.9356 10.9356 15.0348 15.0348 15.1183 15.1183 16.4878 16.4878 16.5622 16.5622 19.9291 19.9291 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 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 = 0.3000 0.5196-0.0000 ( 3298 PWs) bands (ev): -8.0668 -8.0668 -7.9582 -7.9582 -7.7955 -7.7955 -7.6768 -7.6768 3.4952 3.4952 3.5261 3.5261 3.7699 3.7699 4.0131 4.0131 4.1284 4.1284 4.4502 4.4502 5.4134 5.4134 5.8922 5.8922 6.0814 6.0814 6.1709 6.1709 6.5185 6.5185 6.6304 6.6304 6.7512 6.7512 7.1543 7.1543 7.5686 7.5686 7.8664 7.8664 7.9222 7.9222 8.1926 8.1926 8.4851 8.4851 8.6848 8.6848 10.7645 10.7645 10.8632 10.8632 15.6379 15.6379 15.7967 15.7967 17.2863 17.2863 17.6291 17.6291 18.6324 18.6329 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 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 = 0.3000 0.5196 0.0778 ( 3299 PWs) bands (ev): -8.0467 -8.0467 -7.9958 -7.9958 -7.7554 -7.7554 -7.6994 -7.6994 3.4735 3.4735 3.4877 3.4877 3.8121 3.8121 3.9200 3.9200 4.3248 4.3248 4.4909 4.4909 5.4738 5.4738 5.6526 5.6526 5.8467 5.8467 6.0321 6.0321 6.5786 6.5786 6.6563 6.6563 7.0795 7.0795 7.4458 7.4458 7.6807 7.6807 7.7711 7.7711 7.8949 7.8949 8.0991 8.0991 8.4217 8.4217 8.5208 8.5208 10.8138 10.8138 10.8620 10.8620 15.6830 15.6830 15.7627 15.7627 17.3714 17.3714 17.5448 17.5448 18.6461 18.6461 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 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 11.3653 ev ! total energy = -310.41215045 Ry Harris-Foulkes estimate = -310.41215045 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.68645969 Ry hartree contribution = 54.07615341 Ry xc contribution = -99.24736799 Ry ewald contribution = -249.55447618 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AlAuO2.save init_run : 3.63s CPU 3.70s WALL ( 1 calls) electrons : 42.83s CPU 43.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.10s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 36.25s CPU 36.92s WALL ( 11 calls) sum_band : 5.44s CPU 5.51s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.12s CPU 1.15s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 644 calls) cegterg : 35.04s CPU 35.60s WALL ( 308 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.45s WALL ( 308 calls) addusdens : 0.80s CPU 0.81s WALL ( 11 calls) Called by *egterg: h_psi : 17.42s CPU 17.85s WALL ( 1551 calls) s_psi : 3.18s CPU 3.20s WALL ( 1551 calls) g_psi : 0.04s CPU 0.04s WALL ( 1215 calls) cdiaghg : 11.73s CPU 11.80s WALL ( 1523 calls) cegterg:over : 1.21s CPU 1.22s WALL ( 1215 calls) cegterg:upda : 0.94s CPU 0.96s WALL ( 1215 calls) cegterg:last : 0.33s CPU 0.34s WALL ( 324 calls) cdiaghg:chol : 0.68s CPU 0.69s WALL ( 1523 calls) cdiaghg:inve : 0.42s CPU 0.45s WALL ( 1523 calls) cdiaghg:para : 0.79s CPU 0.76s WALL ( 3046 calls) Called by h_psi: h_psi:vloc : 13.45s CPU 13.81s WALL ( 1551 calls) h_psi:vnl : 3.90s CPU 3.98s WALL ( 1551 calls) add_vuspsi : 2.05s CPU 2.05s WALL ( 1551 calls) General routines calbec : 2.40s CPU 2.50s WALL ( 1859 calls) fft : 0.10s CPU 0.11s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 14.38s CPU 14.79s WALL ( 265184 calls) interpolate : 0.02s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 6.96s CPU 7.05s WALL ( 265632 calls) PWSCF : 49.80s CPU 54.66s WALL This run was terminated on: 18:35:49 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=