Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:41: 4 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 38 24 7 1804 939 145 Max 39 25 8 1811 957 152 Sum 1369 889 253 64991 34113 5275 bravais-lattice index = 14 lattice parameter (alat) = 8.4773 a.u. unit-cell volume = 839.0325 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 8.477311 celldm(2)= 1.000000 celldm(3)= 1.590281 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 1.590281 ) 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 0.628820 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Al 3.00 26.98150 Al( 1.00) Zn 12.00 65.40900 Zn( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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 ) ( 0.7951404 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1572049), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3144099), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1572049), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3144099), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1572049), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3144099), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1572049), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3144099), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1572049), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3144099), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1572049), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3144099), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1572049), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3144099), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1572049), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3144099), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 64991 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 34113 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 240, 62) NL pseudopotentials 0.37 Mb ( 120, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1806) G-vector shells 0.01 Mb ( 907) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 240, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 51.98050, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 46.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.03E-05, avg # of iterations = 5.6 total cpu time spent up to now is 12.5 secs total energy = -473.93516381 Ry Harris-Foulkes estimate = -473.96037742 Ry estimated scf accuracy < 0.05561813 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.5 total cpu time spent up to now is 16.3 secs total energy = -473.94353189 Ry Harris-Foulkes estimate = -473.94914126 Ry estimated scf accuracy < 0.00931190 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 4.2 total cpu time spent up to now is 20.4 secs total energy = -473.94601746 Ry Harris-Foulkes estimate = -473.94713809 Ry estimated scf accuracy < 0.00249494 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-06, avg # of iterations = 4.3 total cpu time spent up to now is 24.5 secs total energy = -473.94648967 Ry Harris-Foulkes estimate = -473.94668331 Ry estimated scf accuracy < 0.00036219 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-07, avg # of iterations = 2.8 total cpu time spent up to now is 27.9 secs total energy = -473.94659208 Ry Harris-Foulkes estimate = -473.94664305 Ry estimated scf accuracy < 0.00011495 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 30.9 secs total energy = -473.94661314 Ry Harris-Foulkes estimate = -473.94661349 Ry estimated scf accuracy < 0.00000076 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 4.8 total cpu time spent up to now is 35.7 secs total energy = -473.94661437 Ry Harris-Foulkes estimate = -473.94661444 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-10, avg # of iterations = 1.8 total cpu time spent up to now is 38.5 secs total energy = -473.94661435 Ry Harris-Foulkes estimate = -473.94661438 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 41.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4235 PWs) bands (ev): -32.8856 -32.8856 -32.8614 -32.8614 -13.9256 -13.9256 -13.8462 -13.8462 -12.5614 -12.5614 -12.4648 -12.4648 -12.4222 -12.4222 -12.3316 -12.3316 1.2774 1.2774 2.1795 2.1795 2.1925 2.1925 2.2458 2.2458 2.3154 2.3154 2.5134 2.5134 2.5679 2.5679 2.5700 2.5700 2.6177 2.6177 2.6759 2.6759 2.6995 2.6995 3.9134 3.9134 5.7018 5.7018 8.4471 8.4471 8.4557 8.4557 9.5287 9.5287 9.7653 9.7653 9.7826 9.7826 10.9059 10.9060 11.0181 11.0182 11.0629 11.0629 11.2134 11.2134 11.2749 11.2749 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 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1572 ( 4253 PWs) bands (ev): -32.8821 -32.8821 -32.8649 -32.8649 -13.9117 -13.9117 -13.8557 -13.8557 -12.5317 -12.5317 -12.4587 -12.4587 -12.4285 -12.4285 -12.3692 -12.3692 1.4579 1.4579 2.1393 2.1393 2.2005 2.2005 2.2382 2.2382 2.3322 2.3322 2.5196 2.5196 2.5381 2.5381 2.5603 2.5603 2.6292 2.6292 2.6868 2.6868 2.6934 2.6934 3.3148 3.3148 6.6286 6.6286 8.6271 8.6271 8.6355 8.6355 9.3481 9.3481 9.9793 9.9793 9.9943 9.9943 10.0044 10.0044 10.0174 10.0174 11.0646 11.0647 11.5996 11.6001 11.8691 11.8713 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3144 ( 4276 PWs) bands (ev): -32.8735 -32.8735 -32.8735 -32.8735 -13.8815 -13.8815 -13.8815 -13.8815 -12.4544 -12.4544 -12.4544 -12.4544 -12.4436 -12.4436 -12.4436 -12.4436 1.8878 1.8878 1.8878 1.8878 2.2195 2.2195 2.2195 2.2195 2.4084 2.4084 2.4084 2.4084 2.5417 2.5417 2.5417 2.5417 2.6574 2.6574 2.6574 2.6574 2.7972 2.7972 2.7972 2.7972 8.1960 8.1960 8.1960 8.1960 9.1558 9.1558 9.1558 9.1558 9.1631 9.1631 9.1631 9.1631 10.6090 10.6090 10.6090 10.6090 10.6501 10.6501 10.6501 10.6501 11.5119 11.5119 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 0.1650-0.0000 ( 4249 PWs) bands (ev): -32.8852 -32.8852 -32.8609 -32.8609 -13.9277 -13.9277 -13.8504 -13.8504 -12.5620 -12.5620 -12.4729 -12.4729 -12.4288 -12.4288 -12.3331 -12.3331 1.5003 1.5003 2.1489 2.1489 2.2393 2.2393 2.2480 2.2480 2.3253 2.3253 2.5098 2.5098 2.5680 2.5680 2.5894 2.5894 2.6265 2.6265 2.6835 2.6835 2.6927 2.6927 3.9786 3.9786 5.9793 5.9793 7.5143 7.5143 8.5143 8.5143 8.9493 8.9493 9.1302 9.1302 9.4343 9.4343 10.3410 10.3410 11.2495 11.2496 11.3156 11.3156 11.9297 11.9297 12.0061 12.0061 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 0.9216 0.9216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1572 ( 4270 PWs) bands (ev): -32.8817 -32.8817 -32.8645 -32.8645 -13.9142 -13.9142 -13.8596 -13.8596 -12.5324 -12.5324 -12.4666 -12.4666 -12.4352 -12.4352 -12.3705 -12.3705 1.6627 1.6627 2.1375 2.1375 2.2345 2.2345 2.2419 2.2419 2.3437 2.3437 2.5050 2.5050 2.5626 2.5626 2.5749 2.5749 2.6330 2.6330 2.6767 2.6767 2.7130 2.7130 3.4342 3.4342 6.8177 6.8177 7.6674 7.6674 8.6456 8.6456 8.6869 8.6869 9.1514 9.1514 9.3892 9.3892 10.1664 10.1664 10.7815 10.7815 10.7902 10.7902 11.6403 11.6403 12.1797 12.1798 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3144 ( 4258 PWs) bands (ev): -32.8731 -32.8731 -32.8731 -32.8731 -13.8846 -13.8846 -13.8846 -13.8846 -12.4570 -12.4570 -12.4570 -12.4570 -12.4493 -12.4493 -12.4493 -12.4493 2.0031 2.0031 2.0031 2.0031 2.2314 2.2314 2.2314 2.2314 2.4274 2.4274 2.4274 2.4274 2.5560 2.5560 2.5560 2.5560 2.6527 2.6527 2.6527 2.6527 2.8605 2.8605 2.8605 2.8605 8.0599 8.0599 8.0599 8.0599 8.3736 8.3736 8.3736 8.3736 8.9684 8.9684 8.9684 8.9684 10.3259 10.3259 10.3259 10.3259 10.8352 10.8352 10.8352 10.8352 12.5494 12.5494 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 0.3299-0.0000 ( 4262 PWs) bands (ev): -32.8842 -32.8842 -32.8601 -32.8601 -13.9325 -13.9325 -13.8599 -13.8599 -12.5636 -12.5636 -12.4911 -12.4911 -12.4431 -12.4431 -12.3362 -12.3362 2.0432 2.0432 2.1475 2.1475 2.2683 2.2683 2.2881 2.2881 2.3790 2.3790 2.5151 2.5151 2.5915 2.5915 2.6301 2.6301 2.6417 2.6417 2.6728 2.6728 2.7378 2.7378 4.1760 4.1760 6.0710 6.0710 6.7301 6.7301 7.5802 7.5802 8.3760 8.3760 8.6543 8.6543 9.0641 9.0641 9.4013 9.4013 11.4509 11.4509 11.7738 11.7738 11.8444 11.8444 11.9431 11.9431 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 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1572 ( 4270 PWs) bands (ev): -32.8806 -32.8806 -32.8636 -32.8636 -13.9197 -13.9197 -13.8684 -13.8684 -12.5345 -12.5345 -12.4845 -12.4845 -12.4498 -12.4498 -12.3729 -12.3729 2.0978 2.0978 2.1527 2.1527 2.2710 2.2710 2.2857 2.2857 2.4220 2.4220 2.5120 2.5120 2.5947 2.5947 2.6253 2.6253 2.6421 2.6421 2.6663 2.6663 2.8136 2.8136 3.7796 3.7796 6.1988 6.1988 6.9562 6.9562 7.6568 7.6568 8.4571 8.4571 8.6604 8.6604 9.2465 9.2465 9.6506 9.6506 10.3461 10.3461 11.5721 11.5721 11.7881 11.7881 12.0836 12.0836 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 0.3299-0.3144 ( 4280 PWs) bands (ev): -32.8721 -32.8721 -32.8721 -32.8721 -13.8919 -13.8919 -13.8919 -13.8919 -12.4723 -12.4723 -12.4723 -12.4723 -12.4524 -12.4524 -12.4524 -12.4524 2.1492 2.1492 2.1492 2.1492 2.2789 2.2789 2.2789 2.2789 2.4920 2.4920 2.4920 2.4920 2.6095 2.6095 2.6095 2.6095 2.6516 2.6516 2.6516 2.6516 3.1625 3.1625 3.1625 3.1625 6.5603 6.5603 6.5603 6.5603 8.6037 8.6037 8.6037 8.6037 8.7847 8.7847 8.7847 8.7847 9.7624 9.7624 9.7624 9.7624 11.4118 11.4118 11.4118 11.4118 12.6601 12.6601 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 0.4949-0.0000 ( 4288 PWs) bands (ev): -32.8833 -32.8833 -32.8594 -32.8594 -13.9365 -13.9365 -13.8676 -13.8676 -12.5652 -12.5652 -12.5058 -12.5058 -12.4540 -12.4540 -12.3384 -12.3384 2.1428 2.1428 2.1933 2.1933 2.3003 2.3003 2.3267 2.3267 2.5220 2.5220 2.5321 2.5321 2.6437 2.6437 2.6624 2.6624 2.6691 2.6691 2.6808 2.6808 3.3730 3.3730 4.4407 4.4407 4.6575 4.6575 6.6140 6.6140 7.7077 7.7077 7.9623 7.9623 8.6216 8.6216 8.6782 8.6782 8.7617 8.7617 11.1578 11.1578 12.0780 12.0780 12.1820 12.1820 12.4256 12.4257 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1572 ( 4278 PWs) bands (ev): -32.8798 -32.8798 -32.8629 -32.8629 -13.9242 -13.9242 -13.8756 -13.8756 -12.5368 -12.5368 -12.4990 -12.4990 -12.4606 -12.4606 -12.3745 -12.3745 2.1546 2.1546 2.1907 2.1907 2.3023 2.3023 2.3215 2.3215 2.5243 2.5243 2.5325 2.5325 2.6432 2.6432 2.6560 2.6560 2.6702 2.6702 2.6793 2.6793 3.5142 3.5142 4.2558 4.2558 4.8044 4.8044 5.9930 5.9930 8.0756 8.0756 8.3475 8.3475 8.6441 8.6441 8.9021 8.9021 9.0698 9.0698 10.5196 10.5196 11.9425 11.9425 12.1240 12.1241 12.3349 12.3350 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3144 ( 4278 PWs) bands (ev): -32.8714 -32.8714 -32.8714 -32.8714 -13.8978 -13.8978 -13.8978 -13.8978 -12.4863 -12.4863 -12.4863 -12.4863 -12.4529 -12.4529 -12.4529 -12.4529 2.1772 2.1772 2.1772 2.1772 2.3103 2.3103 2.3103 2.3103 2.5298 2.5298 2.5298 2.5298 2.6461 2.6461 2.6461 2.6461 2.6752 2.6752 2.6752 2.6752 3.8651 3.8651 3.8651 3.8651 5.2571 5.2571 5.2571 5.2571 8.3577 8.3577 8.3577 8.3577 9.2614 9.2614 9.2614 9.2614 9.4733 9.4733 9.4733 9.4733 12.1297 12.1297 12.1299 12.1300 12.2163 12.2163 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 0.4020 0.4020 0.4020 0.4020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4269 PWs) bands (ev): -32.8844 -32.8844 -32.8603 -32.8603 -13.9312 -13.9312 -13.8572 -13.8572 -12.5630 -12.5630 -12.4860 -12.4860 -12.4393 -12.4393 -12.3355 -12.3355 1.8978 1.8978 2.1506 2.1506 2.2432 2.2432 2.2820 2.2820 2.3496 2.3496 2.5183 2.5183 2.5710 2.5710 2.6218 2.6218 2.6395 2.6395 2.6740 2.6740 2.7156 2.7156 4.1138 4.1138 6.4940 6.4940 6.5731 6.5731 7.7992 7.7992 8.1532 8.1532 8.7179 8.7179 9.5642 9.5642 9.6421 9.6421 11.5505 11.5505 11.6078 11.6078 11.6538 11.6538 12.1267 12.1267 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1572 ( 4282 PWs) bands (ev): -32.8809 -32.8809 -32.8639 -32.8639 -13.9181 -13.9181 -13.8659 -13.8659 -12.5337 -12.5337 -12.4794 -12.4794 -12.4460 -12.4460 -12.3724 -12.3724 1.9999 1.9999 2.1548 2.1548 2.2434 2.2434 2.2784 2.2784 2.3791 2.3791 2.5165 2.5165 2.5701 2.5701 2.6154 2.6154 2.6405 2.6405 2.6663 2.6663 2.7656 2.7656 3.6675 3.6675 6.7011 6.7011 7.1688 7.1688 7.5464 7.5464 8.2437 8.2437 8.7016 8.7016 9.5434 9.5434 9.8109 9.8109 10.7604 10.7604 11.2056 11.2056 11.4260 11.4260 12.2025 12.2025 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 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3144 ( 4270 PWs) bands (ev): -32.8724 -32.8724 -32.8724 -32.8724 -13.8899 -13.8899 -13.8898 -13.8898 -12.4667 -12.4667 -12.4667 -12.4667 -12.4529 -12.4529 -12.4529 -12.4529 2.1087 2.1087 2.1553 2.1553 2.2461 2.2461 2.2728 2.2728 2.4436 2.4436 2.5091 2.5091 2.5705 2.5705 2.6034 2.6034 2.6494 2.6494 2.6505 2.6505 3.0371 3.0371 3.0475 3.0475 7.0625 7.0625 7.0744 7.0744 8.2465 8.2465 8.2626 8.2626 8.7798 8.7798 8.7913 8.7913 10.3568 10.3568 10.3588 10.3588 10.8335 10.8335 10.8514 10.8514 13.1426 13.1438 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 = 0.1429 0.4124-0.0000 ( 4278 PWs) bands (ev): -32.8835 -32.8835 -32.8595 -32.8595 -13.9356 -13.9356 -13.8658 -13.8658 -12.5644 -12.5644 -12.5022 -12.5022 -12.4522 -12.4522 -12.3383 -12.3383 2.1355 2.1355 2.2170 2.2170 2.2896 2.2896 2.3154 2.3154 2.4529 2.4529 2.5705 2.5705 2.6293 2.6293 2.6478 2.6478 2.6607 2.6607 2.6765 2.6765 3.0327 3.0327 4.3877 4.3877 5.3950 5.3950 6.6208 6.6208 7.3684 7.3684 7.5094 7.5094 8.3174 8.3174 8.9367 8.9367 9.8857 9.8857 11.3308 11.3308 11.9035 11.9035 12.0537 12.0538 12.3009 12.3488 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 = 0.1429 0.4124 0.1572 ( 4272 PWs) bands (ev): -32.8800 -32.8800 -32.8630 -32.8630 -13.9232 -13.9232 -13.8739 -13.8739 -12.5355 -12.5355 -12.4953 -12.4953 -12.4590 -12.4590 -12.3747 -12.3747 2.1431 2.1431 2.2201 2.2201 2.2915 2.2915 2.3112 2.3112 2.4630 2.4630 2.5709 2.5709 2.6287 2.6287 2.6472 2.6472 2.6567 2.6567 2.6713 2.6713 3.1817 3.1817 4.1074 4.1074 5.5104 5.5104 6.3144 6.3144 7.6282 7.6282 7.7442 7.7442 8.4016 8.4016 9.2590 9.2590 9.8159 9.8159 10.6570 10.6570 11.5398 11.5398 12.1957 12.1957 12.3443 12.3443 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 = 0.1429 0.4124-0.3144 ( 4288 PWs) bands (ev): -32.8715 -32.8715 -32.8715 -32.8715 -13.8965 -13.8965 -13.8963 -13.8963 -12.4813 -12.4813 -12.4809 -12.4809 -12.4550 -12.4550 -12.4550 -12.4550 2.1509 2.1509 2.2226 2.2226 2.2933 2.2933 2.3072 2.3072 2.4719 2.4719 2.5711 2.5711 2.6280 2.6280 2.6447 2.6447 2.6589 2.6589 2.6638 2.6638 3.5799 3.5799 3.5953 3.5953 5.8422 5.8422 5.8468 5.8468 7.8422 7.8422 7.8611 7.8611 9.1249 9.1249 9.1279 9.1279 9.8734 9.8734 9.8760 9.8760 11.6463 11.6463 11.6543 11.6543 12.8309 12.8333 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 = 0.1429 0.5774-0.0000 ( 4299 PWs) bands (ev): -32.8831 -32.8831 -32.8592 -32.8592 -13.9376 -13.9376 -13.8696 -13.8696 -12.5650 -12.5650 -12.5094 -12.5094 -12.4578 -12.4578 -12.3395 -12.3395 2.1455 2.1455 2.2241 2.2241 2.3024 2.3024 2.3278 2.3278 2.4802 2.4802 2.5797 2.5797 2.6452 2.6452 2.6591 2.6591 2.6708 2.6708 2.6833 2.6833 3.9692 3.9692 4.2699 4.2699 4.6139 4.6139 6.0564 6.0564 7.2517 7.2517 8.1545 8.1545 8.2094 8.2094 8.3236 8.3236 10.0136 10.0136 11.2335 11.2335 12.0038 12.0038 12.0738 12.0738 12.4238 12.4239 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 = 0.1429 0.5774 0.1572 ( 4287 PWs) bands (ev): -32.8796 -32.8796 -32.8627 -32.8627 -13.9254 -13.9254 -13.8775 -13.8775 -12.5364 -12.5364 -12.5024 -12.5024 -12.4647 -12.4647 -12.3757 -12.3757 2.1523 2.1523 2.2265 2.2265 2.3053 2.3053 2.3241 2.3241 2.4835 2.4835 2.5795 2.5795 2.6431 2.6431 2.6546 2.6546 2.6731 2.6731 2.6835 2.6835 4.0371 4.0371 4.4539 4.4539 4.4894 4.4894 5.6508 5.6508 7.3924 7.3924 7.9236 7.9236 8.6594 8.6594 8.8507 8.8507 9.9014 9.9014 10.5924 10.5924 11.9561 11.9561 12.0891 12.0891 12.3603 12.3603 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 = 0.1429 0.5774-0.3144 ( 4272 PWs) bands (ev): -32.8712 -32.8712 -32.8712 -32.8712 -13.8994 -13.8994 -13.8992 -13.8992 -12.4878 -12.4878 -12.4874 -12.4874 -12.4557 -12.4557 -12.4557 -12.4557 2.1594 2.1594 2.2286 2.2286 2.3138 2.3138 2.3147 2.3147 2.4870 2.4870 2.5792 2.5792 2.6448 2.6448 2.6459 2.6459 2.6769 2.6769 2.6829 2.6829 4.2256 4.2256 4.2376 4.2376 4.9715 4.9715 4.9719 4.9719 7.6890 7.6890 7.7058 7.7058 9.4496 9.4496 9.4530 9.4530 9.5892 9.5892 9.5936 9.5936 12.2391 12.2392 12.2517 12.2517 12.5871 12.5872 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 0.7929 0.7929 0.7492 0.7492 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4313 PWs) bands (ev): -32.8830 -32.8830 -32.8591 -32.8591 -13.9380 -13.9380 -13.8704 -13.8704 -12.5644 -12.5644 -12.5108 -12.5108 -12.4601 -12.4601 -12.3404 -12.3404 2.1476 2.1476 2.2610 2.2610 2.3004 2.3004 2.3209 2.3209 2.4517 2.4517 2.6048 2.6048 2.6423 2.6423 2.6541 2.6541 2.6654 2.6654 2.6819 2.6819 3.9009 3.9009 4.7792 4.7792 4.8369 4.8369 5.6401 5.6401 6.3286 6.3286 8.1338 8.1338 8.3550 8.3550 8.5731 8.5731 10.7522 10.7522 11.4775 11.4775 11.7323 11.7323 11.9641 11.9641 11.9774 11.9774 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 = 0.2857 0.4949 0.1572 ( 4291 PWs) bands (ev): -32.8795 -32.8795 -32.8626 -32.8626 -13.9260 -13.9260 -13.8782 -13.8782 -12.5354 -12.5354 -12.5035 -12.5035 -12.4674 -12.4674 -12.3768 -12.3768 2.1528 2.1528 2.2635 2.2635 2.3051 2.3051 2.3197 2.3197 2.4554 2.4554 2.6054 2.6054 2.6393 2.6393 2.6494 2.6494 2.6684 2.6684 2.6822 2.6822 4.0052 4.0052 4.6261 4.6261 4.9006 4.9006 5.4667 5.4667 6.5517 6.5517 7.8629 7.8629 8.6128 8.6128 8.9015 8.9015 10.4229 10.4229 10.7602 10.7602 11.3907 11.3907 12.1937 12.1937 12.3088 12.3088 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 = 0.2857 0.4949-0.3144 ( 4280 PWs) bands (ev): -32.8711 -32.8711 -32.8711 -32.8711 -13.9002 -13.9002 -13.8998 -13.8998 -12.4867 -12.4867 -12.4860 -12.4860 -12.4590 -12.4590 -12.4588 -12.4588 2.1580 2.1580 2.2658 2.2658 2.3135 2.3135 2.3149 2.3149 2.4593 2.4593 2.6058 2.6058 2.6403 2.6403 2.6411 2.6411 2.6705 2.6705 2.6833 2.6833 4.2773 4.2773 4.2911 4.2911 5.1421 5.1421 5.1442 5.1442 7.1382 7.1382 7.1591 7.1591 9.4267 9.4267 9.4284 9.4284 9.7487 9.7487 9.7515 9.7515 11.9116 11.9116 11.9130 11.9130 12.7220 12.7274 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 0.9538 0.9538 0.9481 0.9481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4679 ev ! total energy = -473.94661436 Ry Harris-Foulkes estimate = -473.94661436 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -199.71841713 Ry hartree contribution = 140.88906643 Ry xc contribution = -135.29143293 Ry ewald contribution = -279.82563215 Ry smearing contrib. (-TS) = -0.00019857 Ry convergence has been achieved in 9 iterations Writing output data file YAlZn.save init_run : 1.71s CPU 1.78s WALL ( 1 calls) electrons : 36.36s CPU 36.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.39s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 29.84s CPU 30.32s WALL ( 10 calls) sum_band : 5.42s CPU 5.48s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 1.13s CPU 1.15s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 504 calls) cegterg : 28.16s CPU 28.53s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.56s WALL ( 240 calls) addusdens : 0.74s CPU 0.75s WALL ( 10 calls) Called by *egterg: h_psi : 17.10s CPU 17.40s WALL ( 1093 calls) s_psi : 1.76s CPU 1.69s WALL ( 1093 calls) g_psi : 0.02s CPU 0.04s WALL ( 829 calls) cdiaghg : 8.06s CPU 7.95s WALL ( 1045 calls) cegterg:over : 0.72s CPU 0.94s WALL ( 829 calls) cegterg:upda : 0.76s CPU 0.81s WALL ( 829 calls) cegterg:last : 0.26s CPU 0.26s WALL ( 240 calls) cdiaghg:chol : 0.55s CPU 0.47s WALL ( 1045 calls) cdiaghg:inve : 0.38s CPU 0.31s WALL ( 1045 calls) cdiaghg:para : 0.49s CPU 0.51s WALL ( 2090 calls) Called by h_psi: h_psi:vloc : 13.56s CPU 13.79s WALL ( 1093 calls) h_psi:vnl : 3.49s CPU 3.55s WALL ( 1093 calls) add_vuspsi : 1.98s CPU 1.95s WALL ( 1093 calls) General routines calbec : 1.97s CPU 2.10s WALL ( 1333 calls) fft : 0.09s CPU 0.07s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 15.00s CPU 15.27s WALL ( 197212 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 5.58s CPU 5.75s WALL ( 197596 calls) PWSCF : 41.90s CPU 44.11s WALL This run was terminated on: 19:41:48 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=