Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:43:46 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-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 28 23 7 1158 877 139 Max 29 24 8 1169 898 144 Sum 1039 859 253 41959 31909 5069 bravais-lattice index = 14 lattice parameter (alat) = 7.9312 a.u. unit-cell volume = 668.2157 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 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)= 7.931180 celldm(2)= 1.000000 celldm(3)= 1.546581 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 1.546581 ) 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 0.646588 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 ) ( 0.7732904 ) 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 0.1616469), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3232938), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1616469), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3232938), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1616469), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3232938), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1616469), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3232938), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1616469), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3232938), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1616469), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3232938), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1616469), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3232938), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1616469), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3232938), 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: 41959 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 31909 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 240, 68) NL pseudopotentials 0.31 Mb ( 120, 168) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1169) G-vector shells 0.00 Mb ( 599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 240, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.35 Mb ( 168, 2, 68) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 55.98979, renormalised to 56.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 35.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.68E-04, avg # of iterations = 1.8 total cpu time spent up to now is 8.9 secs total energy = -607.03682914 Ry Harris-Foulkes estimate = -607.37315129 Ry estimated scf accuracy < 0.43029359 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 3.2 total cpu time spent up to now is 12.5 secs total energy = -607.00683005 Ry Harris-Foulkes estimate = -607.79463709 Ry estimated scf accuracy < 2.24232557 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.8 secs total energy = -607.28343012 Ry Harris-Foulkes estimate = -607.28812272 Ry estimated scf accuracy < 0.01081775 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 4.7 total cpu time spent up to now is 20.9 secs total energy = -607.28915209 Ry Harris-Foulkes estimate = -607.29071262 Ry estimated scf accuracy < 0.00375627 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-06, avg # of iterations = 2.6 total cpu time spent up to now is 24.0 secs total energy = -607.28981440 Ry Harris-Foulkes estimate = -607.28987373 Ry estimated scf accuracy < 0.00015544 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.2 total cpu time spent up to now is 27.4 secs total energy = -607.28985395 Ry Harris-Foulkes estimate = -607.28986685 Ry estimated scf accuracy < 0.00003677 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 2.4 total cpu time spent up to now is 30.4 secs total energy = -607.28986123 Ry Harris-Foulkes estimate = -607.28986569 Ry estimated scf accuracy < 0.00001432 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.0 total cpu time spent up to now is 33.2 secs total energy = -607.28986372 Ry Harris-Foulkes estimate = -607.28986386 Ry estimated scf accuracy < 0.00000055 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-10, avg # of iterations = 3.2 total cpu time spent up to now is 36.6 secs total energy = -607.28986385 Ry Harris-Foulkes estimate = -607.28986385 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 4.1 total cpu time spent up to now is 40.7 secs total energy = -607.28986384 Ry Harris-Foulkes estimate = -607.28986385 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 2.6 total cpu time spent up to now is 43.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3969 PWs) bands (ev): -3.8524 -3.8524 -3.8456 -3.8456 -3.8307 -3.8307 -3.8263 -3.8263 -3.3960 -3.3960 -3.3959 -3.3959 -3.3894 -3.3894 -3.3797 -3.3797 -3.3737 -3.3737 -3.3602 -3.3602 1.3236 1.3236 3.8709 3.8709 6.2786 6.2786 6.5488 6.5488 6.6813 6.6813 7.0362 7.0362 7.1439 7.1439 7.2209 7.2209 7.3137 7.3137 7.3780 7.3780 7.6470 7.6470 7.8129 7.8129 8.1957 8.1957 9.3671 9.3671 9.3883 9.3883 10.2671 10.2671 11.0426 11.0426 11.0657 11.0657 11.9714 11.9714 12.0309 12.0309 13.6137 13.6137 13.6782 13.6782 13.7384 13.7384 14.0523 14.0524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1616 ( 3970 PWs) bands (ev): -3.8491 -3.8491 -3.8427 -3.8427 -3.8335 -3.8335 -3.8293 -3.8293 -3.3937 -3.3937 -3.3906 -3.3906 -3.3874 -3.3874 -3.3816 -3.3816 -3.3761 -3.3761 -3.3654 -3.3654 1.5621 1.5621 3.2159 3.2159 6.6223 6.6223 6.7284 6.7284 6.7614 6.7614 6.9633 6.9633 7.1082 7.1082 7.1890 7.1890 7.3669 7.3669 7.3820 7.3820 7.5743 7.5743 7.6970 7.6970 8.6908 8.6908 9.6737 9.6737 9.6884 9.6884 10.3955 10.3955 11.2476 11.2476 11.2578 11.2578 11.3410 11.3410 11.3673 11.3673 12.8465 12.8465 12.9062 12.9062 13.6033 13.6033 13.6948 13.6948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3233 ( 3976 PWs) bands (ev): -3.8411 -3.8411 -3.8411 -3.8411 -3.8360 -3.8360 -3.8360 -3.8360 -3.3880 -3.3880 -3.3880 -3.3880 -3.3811 -3.3811 -3.3811 -3.3811 -3.3782 -3.3782 -3.3782 -3.3782 2.2416 2.2416 2.2416 2.2416 6.7947 6.7947 6.7947 6.7947 6.9431 6.9431 6.9431 6.9431 7.0914 7.0914 7.0914 7.0914 7.4370 7.4370 7.4370 7.4370 7.5049 7.5049 7.5049 7.5049 9.9465 9.9465 9.9465 9.9465 10.4059 10.4059 10.4059 10.4059 10.4199 10.4199 10.4199 10.4199 11.8603 11.8603 11.8603 11.8603 11.8860 11.8860 11.8860 11.8860 13.1361 13.1361 13.1361 13.1361 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3993 PWs) bands (ev): -3.8493 -3.8493 -3.8443 -3.8443 -3.8308 -3.8308 -3.8286 -3.8286 -3.3945 -3.3945 -3.3915 -3.3915 -3.3892 -3.3892 -3.3773 -3.3773 -3.3752 -3.3752 -3.3636 -3.3636 1.5801 1.5801 3.8924 3.8924 6.4569 6.4569 6.6334 6.6334 6.7640 6.7640 6.9607 6.9607 7.1783 7.1783 7.2261 7.2261 7.3430 7.3430 7.4702 7.4702 7.6714 7.6714 7.8791 7.8791 8.1156 8.1156 8.8520 8.8520 9.4862 9.4862 10.2410 10.2410 10.4630 10.4630 10.5111 10.5111 11.3974 11.3974 12.1434 12.1434 13.1251 13.1251 13.6474 13.6474 13.7708 13.7708 14.5860 14.5862 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1616 ( 3985 PWs) bands (ev): -3.8476 -3.8476 -3.8412 -3.8412 -3.8343 -3.8343 -3.8293 -3.8293 -3.3935 -3.3935 -3.3889 -3.3889 -3.3854 -3.3854 -3.3792 -3.3792 -3.3769 -3.3769 -3.3670 -3.3670 1.8095 1.8095 3.3460 3.3460 6.5064 6.5064 6.7784 6.7784 6.9135 6.9135 6.9584 6.9584 7.1235 7.1235 7.1868 7.1868 7.3716 7.3716 7.4971 7.4971 7.6052 7.6052 7.7641 7.7641 8.6905 8.6905 9.0951 9.0951 9.7253 9.7253 10.2395 10.2395 10.4109 10.4109 10.4974 10.4974 11.3736 11.3736 11.8443 11.8443 12.3182 12.3182 12.8153 12.8153 14.3316 14.3316 14.4206 14.4206 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3233 ( 3958 PWs) bands (ev): -3.8421 -3.8421 -3.8421 -3.8421 -3.8336 -3.8336 -3.8336 -3.8336 -3.3890 -3.3890 -3.3890 -3.3890 -3.3808 -3.3808 -3.3808 -3.3808 -3.3751 -3.3751 -3.3751 -3.3751 2.4550 2.4550 2.4550 2.4550 6.7262 6.7262 6.7262 6.7262 6.9618 6.9618 6.9618 6.9618 7.1153 7.1153 7.1153 7.1153 7.4679 7.4679 7.4679 7.4679 7.5969 7.5969 7.5969 7.5969 9.5788 9.5788 9.5788 9.5788 10.0446 10.0446 10.0446 10.0446 10.2327 10.2327 10.2327 10.2327 11.6436 11.6436 11.6436 11.6436 11.9386 11.9386 11.9386 11.9386 13.7464 13.7464 13.7464 13.7464 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3968 PWs) bands (ev): -3.8448 -3.8448 -3.8385 -3.8385 -3.8325 -3.8325 -3.8312 -3.8312 -3.3935 -3.3935 -3.3849 -3.3849 -3.3818 -3.3818 -3.3795 -3.3795 -3.3731 -3.3731 -3.3677 -3.3677 2.3104 2.3104 3.9478 3.9478 6.5484 6.5484 6.7652 6.7652 6.8273 6.8273 7.0027 7.0027 7.2640 7.2640 7.3154 7.3154 7.4224 7.4224 7.6046 7.6046 7.6464 7.6464 7.7568 7.7568 8.2315 8.2315 8.3739 8.3739 9.2934 9.2934 9.4721 9.4721 9.8369 9.8369 10.2044 10.2044 10.5141 10.5141 12.5065 12.5065 12.5347 12.5347 13.1558 13.1558 13.5727 13.5727 13.6630 13.6630 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 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 0.1616 ( 3987 PWs) bands (ev): -3.8445 -3.8445 -3.8387 -3.8387 -3.8338 -3.8338 -3.8299 -3.8299 -3.3933 -3.3933 -3.3867 -3.3867 -3.3802 -3.3802 -3.3778 -3.3778 -3.3742 -3.3742 -3.3683 -3.3683 2.5084 2.5084 3.6620 3.6620 6.3338 6.3338 6.6287 6.6287 7.0291 7.0291 7.1139 7.1139 7.2143 7.2143 7.2746 7.2746 7.4503 7.4503 7.6180 7.6180 7.6647 7.6647 7.8841 7.8841 8.0039 8.0039 8.7151 8.7151 9.3825 9.3825 9.5743 9.5743 9.8531 9.8531 10.3874 10.3874 10.8708 10.8708 11.7645 11.7645 12.3248 12.3248 12.6926 12.6926 13.7034 13.7034 14.3202 14.3202 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3233 ( 3990 PWs) bands (ev): -3.8422 -3.8422 -3.8422 -3.8422 -3.8311 -3.8311 -3.8311 -3.8311 -3.3908 -3.3908 -3.3908 -3.3908 -3.3781 -3.3781 -3.3781 -3.3781 -3.3712 -3.3712 -3.3712 -3.3712 3.0378 3.0378 3.0378 3.0378 6.4204 6.4204 6.4204 6.4204 7.1099 7.1099 7.1099 7.1099 7.2113 7.2113 7.2113 7.2113 7.5326 7.5326 7.5326 7.5326 7.7514 7.7514 7.7514 7.7514 8.3776 8.3776 8.3776 8.3776 9.7763 9.7763 9.7763 9.7763 10.3165 10.3165 10.3165 10.3165 11.1545 11.1545 11.1545 11.1545 12.2295 12.2295 12.2295 12.2295 13.9417 13.9417 13.9417 13.9417 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3992 PWs) bands (ev): -3.8434 -3.8434 -3.8361 -3.8361 -3.8333 -3.8333 -3.8305 -3.8305 -3.3944 -3.3944 -3.3833 -3.3833 -3.3822 -3.3822 -3.3756 -3.3756 -3.3691 -3.3691 -3.3680 -3.3680 3.3286 3.3286 3.9319 3.9319 5.5821 5.5821 6.9162 6.9162 7.0590 7.0590 7.3066 7.3066 7.3520 7.3520 7.4086 7.4086 7.5323 7.5323 7.5709 7.5709 7.6427 7.6427 7.7430 7.7430 7.9241 7.9241 8.4513 8.4513 8.7202 8.7202 9.1287 9.1287 9.9205 9.9205 10.1063 10.1063 10.2457 10.2457 12.1857 12.1857 12.5557 12.5557 12.6221 12.6221 12.9112 12.9112 13.6716 13.6716 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 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 0.1616 ( 3993 PWs) bands (ev): -3.8426 -3.8426 -3.8381 -3.8381 -3.8317 -3.8317 -3.8305 -3.8305 -3.3934 -3.3934 -3.3868 -3.3868 -3.3801 -3.3801 -3.3749 -3.3749 -3.3717 -3.3717 -3.3652 -3.3652 3.4561 3.4561 3.9028 3.9028 5.6518 5.6518 6.5004 6.5004 7.1536 7.1536 7.2718 7.2718 7.3505 7.3505 7.3761 7.3761 7.5300 7.5300 7.5668 7.5668 7.6538 7.6538 7.7282 7.7282 7.8950 7.8950 8.0298 8.0298 8.8881 8.8881 9.9077 9.9077 9.9536 9.9536 10.2693 10.2693 10.3967 10.3967 11.7506 11.7506 12.5190 12.5190 12.8031 12.8031 12.8651 12.8651 13.7444 13.7444 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 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 0.4949-0.3233 ( 3992 PWs) bands (ev): -3.8407 -3.8407 -3.8407 -3.8407 -3.8307 -3.8307 -3.8307 -3.8307 -3.3904 -3.3904 -3.3904 -3.3904 -3.3786 -3.3786 -3.3786 -3.3786 -3.3668 -3.3668 -3.3668 -3.3668 3.7286 3.7286 3.7286 3.7286 5.9427 5.9427 5.9427 5.9427 7.1851 7.1851 7.1851 7.1851 7.3605 7.3605 7.3605 7.3605 7.5585 7.5585 7.5585 7.5585 7.6889 7.6889 7.6889 7.6889 7.8743 7.8743 7.8743 7.8743 9.3610 9.3610 9.3610 9.3610 10.6209 10.6209 10.6209 10.6209 10.9462 10.9462 10.9462 10.9462 12.6431 12.6431 12.6431 12.6431 13.1875 13.1875 13.1875 13.1875 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 0.9162 0.9162 0.9162 0.9162 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 = 0.1429 0.2474-0.0000 ( 3981 PWs) bands (ev): -3.8452 -3.8452 -3.8409 -3.8409 -3.8317 -3.8317 -3.8309 -3.8309 -3.3913 -3.3913 -3.3892 -3.3892 -3.3840 -3.3840 -3.3787 -3.3787 -3.3725 -3.3725 -3.3681 -3.3681 2.0745 2.0745 3.9392 3.9392 6.7063 6.7063 6.7143 6.7143 6.7590 6.7590 6.9513 6.9513 7.2367 7.2367 7.2955 7.2955 7.3925 7.3925 7.5839 7.5839 7.6614 7.6614 7.8626 7.8626 8.1602 8.1602 8.4467 8.4467 9.2696 9.2696 9.4201 9.4201 10.1254 10.1254 10.3904 10.3904 10.7172 10.7172 12.4272 12.4272 12.6894 12.6894 13.3557 13.3557 13.6050 13.6050 13.9984 13.9985 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 1.0000 1.0000 0.0091 0.0091 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 0.1616 ( 3972 PWs) bands (ev): -3.8450 -3.8450 -3.8390 -3.8390 -3.8347 -3.8347 -3.8295 -3.8295 -3.3925 -3.3925 -3.3873 -3.3873 -3.3816 -3.3816 -3.3789 -3.3789 -3.3737 -3.3737 -3.3692 -3.3692 2.2836 2.2836 3.5729 3.5729 6.4116 6.4116 6.7388 6.7388 6.9427 6.9427 7.0855 7.0855 7.1813 7.1813 7.2681 7.2681 7.4162 7.4162 7.6036 7.6036 7.6317 7.6317 7.8725 7.8725 8.2815 8.2815 8.9414 8.9414 9.1029 9.1029 9.5310 9.5310 10.1637 10.1637 10.5047 10.5047 10.9397 10.9397 12.0581 12.0581 12.1744 12.1744 12.6300 12.6300 13.9335 13.9335 14.4784 14.4784 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3233 ( 3986 PWs) bands (ev): -3.8432 -3.8432 -3.8414 -3.8414 -3.8328 -3.8328 -3.8306 -3.8306 -3.3921 -3.3921 -3.3881 -3.3881 -3.3790 -3.3790 -3.3776 -3.3776 -3.3747 -3.3747 -3.3717 -3.3717 2.8540 2.8540 2.8556 2.8556 6.5385 6.5385 6.5611 6.5611 6.9963 6.9963 7.0908 7.0908 7.1600 7.1600 7.2396 7.2396 7.4998 7.4998 7.5001 7.5001 7.7179 7.7179 7.7200 7.7200 8.7095 8.7095 8.7491 8.7491 9.6349 9.6349 9.6560 9.6560 10.3162 10.3162 10.3265 10.3265 11.5134 11.5134 11.5347 11.5347 11.9423 11.9423 11.9642 11.9642 14.1892 14.1892 14.2220 14.2220 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3988 PWs) bands (ev): -3.8416 -3.8416 -3.8365 -3.8365 -3.8343 -3.8343 -3.8315 -3.8315 -3.3909 -3.3909 -3.3855 -3.3855 -3.3816 -3.3816 -3.3773 -3.3773 -3.3706 -3.3706 -3.3689 -3.3689 2.9634 2.9634 4.0079 4.0079 6.1952 6.1952 6.7086 6.7086 6.9657 6.9657 7.1765 7.1765 7.2818 7.2818 7.4034 7.4034 7.4666 7.4666 7.6417 7.6417 7.6703 7.6703 7.7297 7.7297 8.1107 8.1107 8.2458 8.2458 8.8227 8.8227 9.0354 9.0354 9.6064 9.6064 10.0320 10.0320 10.7536 10.7536 12.3760 12.3760 12.6267 12.6267 12.9042 12.9042 13.0951 13.0951 13.5452 13.5452 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 1.0000 1.0000 0.0006 0.0006 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 0.1616 ( 3991 PWs) bands (ev): -3.8417 -3.8417 -3.8383 -3.8383 -3.8332 -3.8332 -3.8305 -3.8305 -3.3911 -3.3911 -3.3868 -3.3868 -3.3806 -3.3806 -3.3749 -3.3749 -3.3731 -3.3731 -3.3679 -3.3679 3.1233 3.1233 3.8856 3.8856 6.1525 6.1525 6.4801 6.4801 7.0913 7.0913 7.1816 7.1816 7.2756 7.2756 7.4065 7.4065 7.4816 7.4816 7.6062 7.6062 7.6958 7.6958 7.7485 7.7485 7.9698 7.9698 8.0716 8.0716 9.0359 9.0359 9.1446 9.1446 9.8861 9.8861 10.4154 10.4154 10.7583 10.7583 11.9054 11.9054 12.4342 12.4342 12.8653 12.8653 12.9490 12.9490 14.0946 14.0946 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 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3233 ( 4014 PWs) bands (ev): -3.8415 -3.8415 -3.8399 -3.8399 -3.8323 -3.8323 -3.8299 -3.8299 -3.3916 -3.3916 -3.3876 -3.3876 -3.3782 -3.3782 -3.3771 -3.3771 -3.3719 -3.3719 -3.3682 -3.3682 3.5134 3.5134 3.5205 3.5205 6.2271 6.2271 6.2311 6.2311 7.1048 7.1048 7.1452 7.1452 7.3301 7.3301 7.3939 7.3939 7.5460 7.5460 7.5673 7.5673 7.7564 7.7564 7.7939 7.7939 7.8852 7.8852 7.8869 7.8869 9.1692 9.1692 9.1779 9.1779 10.5486 10.5486 10.5514 10.5514 11.0423 11.0423 11.0607 11.0607 12.5613 12.5613 12.5707 12.5707 13.3566 13.3566 13.3657 13.3657 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 0.9995 0.9995 0.9994 0.9994 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 = 0.1429 0.5774-0.0000 ( 3979 PWs) bands (ev): -3.8411 -3.8411 -3.8365 -3.8365 -3.8335 -3.8335 -3.8307 -3.8307 -3.3919 -3.3919 -3.3857 -3.3857 -3.3790 -3.3790 -3.3767 -3.3767 -3.3689 -3.3689 -3.3680 -3.3680 3.8203 3.8203 3.8455 3.8455 5.5449 5.5449 6.9860 6.9860 7.0170 7.0170 7.1571 7.1571 7.3195 7.3195 7.4045 7.4045 7.4937 7.4937 7.5543 7.5543 7.6580 7.6580 7.7320 7.7320 7.8733 7.8733 8.0194 8.0194 8.9394 8.9394 9.3392 9.3392 9.3859 9.3859 9.6673 9.6673 11.0094 11.0094 12.2689 12.2689 12.4214 12.4214 12.6081 12.6081 13.1992 13.1992 13.6040 13.6041 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1616 ( 3994 PWs) bands (ev): -3.8407 -3.8407 -3.8376 -3.8376 -3.8327 -3.8327 -3.8307 -3.8307 -3.3910 -3.3910 -3.3865 -3.3865 -3.3798 -3.3798 -3.3743 -3.3743 -3.3730 -3.3730 -3.3657 -3.3657 3.8738 3.8738 3.9046 3.9046 5.6287 5.6287 6.5293 6.5293 7.1411 7.1411 7.1941 7.1941 7.2853 7.2853 7.4065 7.4065 7.4651 7.4651 7.5507 7.5507 7.6580 7.6580 7.7273 7.7273 7.8521 7.8521 7.9198 7.9198 8.9338 8.9338 9.0036 9.0036 10.0752 10.0752 10.1309 10.1309 10.9555 10.9555 11.7526 11.7526 12.4125 12.4125 12.7279 12.7279 13.2969 13.2969 13.4304 13.4304 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3233 ( 3996 PWs) bands (ev): -3.8394 -3.8394 -3.8390 -3.8390 -3.8321 -3.8321 -3.8306 -3.8306 -3.3899 -3.3899 -3.3864 -3.3864 -3.3798 -3.3798 -3.3781 -3.3781 -3.3691 -3.3691 -3.3664 -3.3664 3.9414 3.9414 3.9565 3.9565 5.9369 5.9369 5.9501 5.9501 7.1564 7.1564 7.1622 7.1622 7.3700 7.3700 7.3817 7.3817 7.4597 7.4597 7.5363 7.5363 7.6884 7.6884 7.7046 7.7046 7.8328 7.8328 7.8583 7.8583 8.9301 8.9301 8.9366 8.9366 10.6660 10.6660 10.6825 10.6825 10.9293 10.9293 10.9313 10.9313 12.7810 12.7810 12.7856 12.7856 13.0372 13.0372 13.0526 13.0526 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 0.2852 0.2852 0.1059 0.1059 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 = 0.2857 0.4949-0.0000 ( 3999 PWs) bands (ev): -3.8376 -3.8376 -3.8368 -3.8368 -3.8352 -3.8352 -3.8320 -3.8320 -3.3879 -3.3879 -3.3851 -3.3851 -3.3823 -3.3823 -3.3772 -3.3772 -3.3695 -3.3695 -3.3683 -3.3683 3.7612 3.7612 4.0692 4.0692 6.2282 6.2282 6.2564 6.2564 6.9652 6.9652 7.1726 7.1726 7.2717 7.2717 7.3573 7.3573 7.5053 7.5053 7.5751 7.5751 7.7236 7.7236 7.7752 7.7752 7.8700 7.8700 8.0499 8.0499 8.1018 8.1018 9.3526 9.3526 9.6083 9.6083 9.8253 9.8253 11.2119 11.2119 12.3852 12.3852 12.5606 12.5606 12.6790 12.6790 12.9943 12.9943 13.5175 13.5175 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1616 ( 4010 PWs) bands (ev): -3.8378 -3.8378 -3.8374 -3.8374 -3.8341 -3.8341 -3.8319 -3.8319 -3.3883 -3.3883 -3.3834 -3.3834 -3.3818 -3.3818 -3.3773 -3.3773 -3.3714 -3.3714 -3.3679 -3.3679 3.8473 3.8473 4.0773 4.0773 6.1659 6.1659 6.2541 6.2541 7.0796 7.0796 7.1376 7.1376 7.1785 7.1785 7.3678 7.3678 7.4738 7.4738 7.5562 7.5562 7.6884 7.6884 7.7563 7.7563 7.8209 7.8209 7.9532 7.9532 8.1808 8.1808 9.2549 9.2549 9.9751 9.9751 10.0136 10.0136 11.2786 11.2786 11.8119 11.8119 12.0769 12.0769 12.9627 12.9627 13.2929 13.2929 13.7312 13.7312 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3233 ( 4008 PWs) bands (ev): -3.8379 -3.8379 -3.8376 -3.8376 -3.8331 -3.8331 -3.8318 -3.8318 -3.3880 -3.3880 -3.3836 -3.3836 -3.3786 -3.3786 -3.3783 -3.3783 -3.3733 -3.3733 -3.3678 -3.3678 4.0006 4.0006 4.0233 4.0233 6.1385 6.1385 6.1541 6.1541 7.1051 7.1051 7.1276 7.1276 7.2698 7.2698 7.3689 7.3689 7.4566 7.4566 7.5331 7.5331 7.6703 7.6703 7.7454 7.7454 7.7852 7.7852 7.8571 7.8571 8.5629 8.5629 8.5949 8.5949 10.6492 10.6492 10.6732 10.6732 10.9233 10.9233 10.9272 10.9272 12.5636 12.5636 12.5719 12.5719 13.4260 13.4260 13.4342 13.4342 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 0.5770 0.5770 0.1895 0.1895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6535 ev ! total energy = -607.28986385 Ry Harris-Foulkes estimate = -607.28986385 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -306.39515014 Ry hartree contribution = 221.61457594 Ry xc contribution = -189.27206779 Ry ewald contribution = -333.23705193 Ry smearing contrib. (-TS) = -0.00016992 Ry convergence has been achieved in 11 iterations Writing output data file ZrGaCu.save init_run : 1.49s CPU 1.55s WALL ( 1 calls) electrons : 39.00s CPU 40.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.31s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.09s CPU 34.02s WALL ( 12 calls) sum_band : 5.17s CPU 5.25s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.74s CPU 0.75s WALL ( 12 calls) mix_rho : 0.01s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 600 calls) cegterg : 31.56s CPU 32.10s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.27s WALL ( 288 calls) addusdens : 0.36s CPU 0.38s WALL ( 12 calls) Called by *egterg: h_psi : 18.91s CPU 19.32s WALL ( 1151 calls) s_psi : 1.46s CPU 1.58s WALL ( 1151 calls) g_psi : 0.06s CPU 0.05s WALL ( 839 calls) cdiaghg : 8.91s CPU 9.11s WALL ( 1103 calls) cegterg:over : 1.18s CPU 1.12s WALL ( 839 calls) cegterg:upda : 0.91s CPU 0.88s WALL ( 839 calls) cegterg:last : 0.32s CPU 0.33s WALL ( 288 calls) cdiaghg:chol : 0.57s CPU 0.54s WALL ( 1103 calls) cdiaghg:inve : 0.35s CPU 0.34s WALL ( 1103 calls) cdiaghg:para : 0.53s CPU 0.59s WALL ( 2206 calls) Called by h_psi: h_psi:vloc : 15.34s CPU 15.72s WALL ( 1151 calls) h_psi:vnl : 3.50s CPU 3.53s WALL ( 1151 calls) add_vuspsi : 1.93s CPU 1.90s WALL ( 1151 calls) General routines calbec : 2.06s CPU 2.13s WALL ( 1439 calls) fft : 0.05s CPU 0.06s WALL ( 366 calls) ffts : 0.02s CPU 0.01s WALL ( 96 calls) fftw : 17.22s CPU 17.59s WALL ( 254732 calls) interpolate : 0.03s CPU 0.03s WALL ( 96 calls) Parallel routines fft_scatter : 7.05s CPU 7.16s WALL ( 255194 calls) PWSCF : 43.65s CPU 46.88s WALL This run was terminated on: 17:44:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=