Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:54: 2 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 14 4 2602 928 148 Max 29 15 5 2619 957 163 Sum 1027 511 151 94007 33861 5519 bravais-lattice index = 14 lattice parameter (alat) = 6.0779 a.u. unit-cell volume = 689.7438 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.077926 celldm(2)= 1.000000 celldm(3)= 3.547244 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 3.547244 ) 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 0.281909 ) 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sc 11.00 44.95590 Sc( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( -1.7736219 ) 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 ) ( 1.7736219 ) 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 ) ( -1.7736219 ) 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 ) ( -1.7736219 ) 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 ) ( 1.7736219 ) 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 ) ( 1.7736219 ) 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 ) ( 1.7736219 ) 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 ) ( -1.7736219 ) 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 ) ( 1.7736219 ) 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 ) ( 1.7736219 ) 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 ) ( -1.7736219 ) 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 ) ( -1.7736219 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0939697), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0939697), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0939697), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0939697), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0939697), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0939697), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0939697), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0939697), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0939697), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0939697), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 94007 G-vectors FFT dimensions: ( 40, 40, 144) Smooth grid: 33861 G-vectors FFT dimensions: ( 27, 27, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 230, 82) NL pseudopotentials 0.34 Mb ( 115, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2604) G-vector shells 0.01 Mb ( 1296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 230, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 67.99441, renormalised to 68.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 51.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 7.2 secs total energy = -570.28364376 Ry Harris-Foulkes estimate = -572.18327371 Ry estimated scf accuracy < 2.41845898 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 5.2 total cpu time spent up to now is 13.2 secs total energy = -570.08471076 Ry Harris-Foulkes estimate = -573.23334795 Ry estimated scf accuracy < 8.10540296 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 4.2 total cpu time spent up to now is 18.3 secs total energy = -571.69019249 Ry Harris-Foulkes estimate = -571.74035482 Ry estimated scf accuracy < 0.15958110 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 2.1 total cpu time spent up to now is 21.5 secs total energy = -571.69658822 Ry Harris-Foulkes estimate = -571.71092595 Ry estimated scf accuracy < 0.05320723 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-05, avg # of iterations = 3.4 total cpu time spent up to now is 24.9 secs total energy = -571.69229862 Ry Harris-Foulkes estimate = -571.70184602 Ry estimated scf accuracy < 0.01902847 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 4.8 total cpu time spent up to now is 31.1 secs total energy = -571.70170647 Ry Harris-Foulkes estimate = -571.70618240 Ry estimated scf accuracy < 0.01301742 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 1.0 total cpu time spent up to now is 33.8 secs total energy = -571.70044643 Ry Harris-Foulkes estimate = -571.70228700 Ry estimated scf accuracy < 0.00380956 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-06, avg # of iterations = 4.5 total cpu time spent up to now is 39.5 secs total energy = -571.70242554 Ry Harris-Foulkes estimate = -571.70288810 Ry estimated scf accuracy < 0.00134881 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 1.1 total cpu time spent up to now is 42.2 secs total energy = -571.70235551 Ry Harris-Foulkes estimate = -571.70249833 Ry estimated scf accuracy < 0.00036798 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-07, avg # of iterations = 4.7 total cpu time spent up to now is 47.4 secs total energy = -571.70258146 Ry Harris-Foulkes estimate = -571.70259012 Ry estimated scf accuracy < 0.00011670 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.0 total cpu time spent up to now is 50.1 secs total energy = -571.70255450 Ry Harris-Foulkes estimate = -571.70258187 Ry estimated scf accuracy < 0.00009590 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 52.8 secs total energy = -571.70254786 Ry Harris-Foulkes estimate = -571.70255835 Ry estimated scf accuracy < 0.00003180 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 4.8 total cpu time spent up to now is 57.6 secs total energy = -571.70256298 Ry Harris-Foulkes estimate = -571.70256392 Ry estimated scf accuracy < 0.00000429 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 1.1 total cpu time spent up to now is 60.3 secs total energy = -571.70256201 Ry Harris-Foulkes estimate = -571.70256309 Ry estimated scf accuracy < 0.00000216 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 4.8 total cpu time spent up to now is 65.2 secs total energy = -571.70256303 Ry Harris-Foulkes estimate = -571.70256307 Ry estimated scf accuracy < 0.00000066 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 67.8 secs total energy = -571.70256287 Ry Harris-Foulkes estimate = -571.70256303 Ry estimated scf accuracy < 0.00000055 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-10, avg # of iterations = 1.2 total cpu time spent up to now is 70.6 secs total energy = -571.70256285 Ry Harris-Foulkes estimate = -571.70256289 Ry estimated scf accuracy < 0.00000015 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 5.3 total cpu time spent up to now is 75.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4165 PWs) bands (ev): -40.2670 -40.2670 -40.2670 -40.2670 -19.2172 -19.2172 -19.2155 -19.2155 -18.7077 -18.7077 -18.7068 -18.7068 -18.5235 -18.5235 -18.5234 -18.5234 -10.1462 -10.1462 -9.9758 -9.9758 -9.0982 -9.0982 -8.8779 -8.8779 1.9360 1.9360 3.1918 3.1918 3.6148 3.6148 4.0880 4.0880 4.1093 4.1093 4.3257 4.3257 4.3413 4.3413 5.3577 5.3577 5.6082 5.6082 5.6765 5.6765 5.6891 5.6891 5.7882 5.7882 6.3838 6.3838 6.4162 6.4162 7.0750 7.0750 7.0950 7.0950 7.3162 7.3162 7.3208 7.3208 7.5187 7.5187 7.6435 7.6435 8.1743 8.1743 8.2732 8.2732 11.0048 11.0048 11.8994 11.8994 11.9007 11.9007 11.9132 11.9132 11.9137 11.9137 12.3935 12.3935 12.4820 12.4820 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 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 k = 0.0000 0.0000 0.0940 ( 4189 PWs) bands (ev): -40.2670 -40.2670 -40.2670 -40.2670 -19.2168 -19.2168 -19.2159 -19.2159 -18.7076 -18.7076 -18.7070 -18.7070 -18.5236 -18.5236 -18.5234 -18.5234 -10.1093 -10.1093 -10.0253 -10.0253 -9.0364 -9.0364 -8.9274 -8.9274 2.1164 2.1164 2.6194 2.6194 4.1367 4.1367 4.1572 4.1572 4.2525 4.2525 4.2711 4.2711 4.2908 4.2908 5.0305 5.0305 5.7157 5.7157 5.7226 5.7226 5.8262 5.8262 5.8416 5.8416 6.1586 6.1586 6.1960 6.1960 7.0850 7.0850 7.0927 7.0927 7.3172 7.3172 7.3196 7.3196 7.7296 7.7296 7.8398 7.8398 8.0431 8.0431 8.1438 8.1438 11.3231 11.3231 11.9035 11.9035 11.9040 11.9040 11.9106 11.9106 11.9106 11.9106 12.0293 12.0293 12.4862 12.4862 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 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 k = 0.0000 0.1443-0.0000 ( 4218 PWs) bands (ev): -40.2580 -40.2580 -40.2580 -40.2580 -19.2207 -19.2207 -19.2196 -19.2196 -18.7420 -18.7420 -18.7413 -18.7413 -18.5739 -18.5739 -18.5738 -18.5738 -9.9996 -9.9996 -9.8273 -9.8273 -9.1565 -9.1565 -8.9430 -8.9430 2.1030 2.1030 3.2350 3.2350 3.3470 3.3470 3.8583 3.8583 4.1765 4.1765 4.4270 4.4270 4.7806 4.7806 5.2754 5.2754 5.4289 5.4289 5.5512 5.5512 5.6135 5.6135 6.0194 6.0194 6.2419 6.2419 6.3806 6.3806 7.0932 7.0932 7.0994 7.0994 7.3437 7.3437 7.3460 7.3460 7.5471 7.5471 7.6662 7.6662 8.0619 8.0619 8.1862 8.1862 11.2025 11.2025 11.6647 11.6647 11.8657 11.8657 12.1050 12.1050 12.1283 12.1283 12.4010 12.4010 12.4860 12.4860 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 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 k = 0.0000 0.1443 0.0940 ( 4196 PWs) bands (ev): -40.2580 -40.2580 -40.2580 -40.2580 -19.2204 -19.2204 -19.2198 -19.2198 -18.7418 -18.7418 -18.7414 -18.7414 -18.5738 -18.5738 -18.5738 -18.5738 -9.9635 -9.9635 -9.8790 -9.8790 -9.0945 -9.0945 -8.9895 -8.9895 2.2627 2.2627 2.7006 2.7006 3.7505 3.7505 3.8616 3.8616 4.2269 4.2269 4.3487 4.3487 4.9029 4.9029 5.2579 5.2579 5.3883 5.3883 5.5085 5.5085 5.7148 5.7148 6.0476 6.0476 6.0897 6.0897 6.2784 6.2784 7.0950 7.0950 7.0982 7.0982 7.3433 7.3433 7.3438 7.3438 7.6982 7.6982 7.8127 7.8127 7.9491 7.9491 8.0714 8.0714 11.4019 11.4019 11.6297 11.6297 11.9120 11.9120 12.1108 12.1108 12.1228 12.1228 12.1726 12.1726 12.5686 12.5686 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 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 k = 0.0000 0.2887-0.0000 ( 4228 PWs) bands (ev): -40.2361 -40.2361 -40.2361 -40.2361 -19.2684 -19.2684 -19.2681 -19.2681 -18.8301 -18.8301 -18.8297 -18.8297 -18.6393 -18.6393 -18.6392 -18.6392 -9.6818 -9.6818 -9.5049 -9.5049 -9.2667 -9.2667 -9.0679 -9.0679 2.4879 2.4879 2.9662 2.9662 3.5207 3.5207 3.7681 3.7681 4.3478 4.3478 4.5659 4.5659 4.6418 4.6418 4.6543 4.6543 5.0337 5.0337 5.3342 5.3342 5.7174 5.7174 5.9326 5.9326 6.6065 6.6065 6.6771 6.6771 7.1982 7.1982 7.2361 7.2361 7.4626 7.4626 7.4696 7.4696 7.6335 7.6335 7.7696 7.7696 7.8591 7.8591 8.0627 8.0627 11.1759 11.1759 11.6377 11.6377 11.7281 11.7281 12.2486 12.2486 12.5377 12.5377 12.5718 12.5718 12.5788 12.5788 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 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 k = 0.0000 0.2887 0.0940 ( 4239 PWs) bands (ev): -40.2361 -40.2361 -40.2361 -40.2361 -19.2684 -19.2684 -19.2682 -19.2682 -18.8300 -18.8300 -18.8298 -18.8298 -18.6393 -18.6393 -18.6393 -18.6393 -9.6499 -9.6499 -9.5678 -9.5678 -9.1984 -9.1984 -9.1054 -9.1054 2.5817 2.5817 2.8093 2.8093 3.6186 3.6186 3.7399 3.7399 4.4017 4.4017 4.5165 4.5165 4.5427 4.5427 4.5938 4.5938 5.2591 5.2591 5.4994 5.4994 5.5767 5.5767 5.7880 5.7880 6.6499 6.6499 6.6787 6.6787 7.2174 7.2174 7.2357 7.2357 7.4653 7.4653 7.4694 7.4694 7.7014 7.7014 7.7872 7.7872 7.8139 7.8139 7.9779 7.9779 11.2676 11.2676 11.4610 11.4610 11.9319 11.9319 12.1546 12.1546 12.5468 12.5468 12.5640 12.5640 12.6086 12.6086 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 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 k = 0.0000 0.4330-0.0000 ( 4248 PWs) bands (ev): -40.2141 -40.2141 -40.2141 -40.2141 -19.3801 -19.3801 -19.3793 -19.3793 -18.8821 -18.8821 -18.8818 -18.8818 -18.6632 -18.6632 -18.6631 -18.6631 -9.5881 -9.5881 -9.4105 -9.4105 -9.1575 -9.1575 -8.9672 -8.9672 2.6631 2.6631 3.1187 3.1187 3.2170 3.2170 3.9175 3.9175 4.0508 4.0508 4.4760 4.4760 4.5294 4.5294 4.8166 4.8166 4.9421 4.9421 5.1651 5.1651 5.4058 5.4058 5.7154 5.7154 6.6939 6.6939 6.7412 6.7412 7.5366 7.5366 7.5631 7.5631 7.6228 7.6228 7.7427 7.7427 7.8124 7.8124 7.9231 7.9231 8.0052 8.0052 8.1288 8.1288 10.9122 10.9122 11.5732 11.5732 11.7429 11.7429 12.4060 12.4060 12.6202 12.6202 12.7164 12.7164 12.8981 12.8981 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 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 k = 0.0000 0.4330 0.0940 ( 4257 PWs) bands (ev): -40.2141 -40.2141 -40.2141 -40.2141 -19.3799 -19.3799 -19.3796 -19.3796 -18.8820 -18.8820 -18.8819 -18.8819 -18.6632 -18.6632 -18.6631 -18.6631 -9.5554 -9.5554 -9.4723 -9.4723 -9.0926 -9.0926 -9.0032 -9.0032 2.7230 2.7230 2.8949 2.8949 3.5042 3.5042 3.8147 3.8147 4.0925 4.0925 4.3082 4.3082 4.5315 4.5315 4.6815 4.6815 5.1670 5.1670 5.3437 5.3437 5.3670 5.3670 5.6017 5.6017 6.7082 6.7082 6.7320 6.7320 7.5349 7.5349 7.5530 7.5530 7.6375 7.6375 7.6966 7.6966 7.8170 7.8170 7.9284 7.9284 8.0283 8.0283 8.1049 8.1049 11.0466 11.0466 11.3352 11.3352 11.9810 11.9810 12.2730 12.2730 12.6339 12.6339 12.6782 12.6782 12.9037 12.9037 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 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 k = 0.0000-0.5774 0.0000 ( 4238 PWs) bands (ev): -40.2050 -40.2050 -40.2050 -40.2050 -19.4398 -19.4398 -19.4388 -19.4388 -18.8936 -18.8936 -18.8932 -18.8932 -18.6658 -18.6658 -18.6658 -18.6658 -9.6277 -9.6277 -9.4534 -9.4534 -9.0340 -9.0340 -8.8431 -8.8431 2.6310 2.6310 2.9903 2.9903 3.2766 3.2766 3.9176 3.9176 4.0469 4.0469 4.5061 4.5061 4.6981 4.6981 4.8251 4.8251 4.8632 4.8632 5.1136 5.1136 5.1572 5.1572 5.6626 5.6626 6.6684 6.6684 6.7126 6.7126 7.5375 7.5375 7.6356 7.6356 7.6361 7.6361 7.7757 7.7757 7.8824 7.8824 8.0131 8.0131 8.3208 8.3208 8.5043 8.5043 10.8319 10.8319 11.4957 11.4957 11.9706 11.9706 12.2335 12.2335 12.6358 12.6358 13.0287 13.0287 13.0358 13.0358 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 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 k = 0.0000-0.5774 0.0940 ( 4264 PWs) bands (ev): -40.2050 -40.2050 -40.2050 -40.2050 -19.4396 -19.4396 -19.4391 -19.4391 -18.8936 -18.8936 -18.8933 -18.8933 -18.6659 -18.6659 -18.6658 -18.6658 -9.5930 -9.5930 -9.5089 -9.5089 -8.9744 -8.9744 -8.8820 -8.8820 2.6872 2.6872 2.8420 2.8420 3.4781 3.4781 3.7627 3.7627 4.1621 4.1621 4.4176 4.4176 4.5612 4.5612 4.7132 4.7132 5.0524 5.0524 5.1556 5.1556 5.3128 5.3128 5.5566 5.5566 6.6812 6.6812 6.7035 6.7035 7.5680 7.5680 7.6255 7.6255 7.6568 7.6568 7.7592 7.7592 7.8292 7.8292 7.9392 7.9392 8.4128 8.4128 8.4887 8.4887 10.9516 10.9516 11.2501 11.2501 12.1222 12.1222 12.2139 12.2139 12.8051 12.8051 13.0306 13.0307 13.0339 13.1500 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 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 k = 0.1250 0.2165-0.0000 ( 4223 PWs) bands (ev): -40.2425 -40.2425 -40.2425 -40.2425 -19.2454 -19.2454 -19.2450 -19.2450 -18.8017 -18.8017 -18.8013 -18.8013 -18.6338 -18.6338 -18.6337 -18.6337 -9.7582 -9.7582 -9.5825 -9.5825 -9.2500 -9.2500 -9.0473 -9.0473 2.3907 2.3907 2.9983 2.9983 3.6033 3.6033 3.6711 3.6711 4.2487 4.2487 4.5025 4.5025 4.8221 4.8221 4.9870 4.9870 5.0345 5.0345 5.3198 5.3198 5.7528 5.7528 5.8942 5.8942 6.5667 6.5667 6.5992 6.5992 7.0818 7.0818 7.0984 7.0984 7.4416 7.4416 7.4511 7.4511 7.6051 7.6051 7.7360 7.7360 7.9259 7.9259 8.0659 8.0659 11.3845 11.3845 11.5146 11.5146 11.9573 11.9573 12.1716 12.1716 12.2411 12.2411 12.3582 12.3582 12.6719 12.6719 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 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 k = 0.1250 0.2165 0.0940 ( 4222 PWs) bands (ev): -40.2425 -40.2425 -40.2425 -40.2425 -19.2454 -19.2454 -19.2451 -19.2451 -18.8017 -18.8017 -18.8014 -18.8014 -18.6338 -18.6338 -18.6337 -18.6337 -9.7248 -9.7248 -9.6413 -9.6413 -9.1845 -9.1845 -9.0875 -9.0875 2.5049 2.5049 2.7902 2.7902 3.6793 3.6793 3.6897 3.6897 4.2966 4.2966 4.4203 4.4203 4.7919 4.7919 4.9016 4.9016 5.2661 5.2661 5.4812 5.4812 5.5940 5.5940 5.7606 5.7606 6.5940 6.5940 6.6255 6.6255 7.0827 7.0827 7.0916 7.0916 7.4445 7.4445 7.4502 7.4502 7.6890 7.6890 7.7884 7.7884 7.8506 7.8506 7.9802 7.9802 11.4303 11.4303 11.4995 11.4995 12.0526 12.0526 12.1753 12.1753 12.2375 12.2375 12.2836 12.2836 12.6989 12.6989 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 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 k = 0.1250 0.3608-0.0000 ( 4250 PWs) bands (ev): -40.2206 -40.2206 -40.2206 -40.2206 -19.3253 -19.3253 -19.3249 -19.3249 -18.8645 -18.8645 -18.8642 -18.8642 -18.6852 -18.6852 -18.6850 -18.6850 -9.5020 -9.5020 -9.3229 -9.3229 -9.2995 -9.2995 -9.1114 -9.1114 2.7413 2.7413 2.9777 2.9777 3.5141 3.5141 3.8052 3.8052 4.2021 4.2021 4.3051 4.3051 4.5711 4.5711 4.7525 4.7525 5.0557 5.0557 5.0735 5.0735 5.5643 5.5643 5.5854 5.5854 6.8585 6.8585 6.9075 6.9075 7.2518 7.2518 7.3299 7.3299 7.6322 7.6322 7.6997 7.6997 7.7546 7.7546 7.8636 7.8636 7.9230 7.9230 7.9807 7.9807 11.1058 11.1058 11.8547 11.8547 11.8622 11.8622 12.1727 12.1727 12.3622 12.3622 12.5170 12.5170 12.8738 12.8739 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 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 k = 0.1250 0.3608 0.0940 ( 4247 PWs) bands (ev): -40.2206 -40.2206 -40.2206 -40.2206 -19.3252 -19.3252 -19.3250 -19.3250 -18.8645 -18.8645 -18.8643 -18.8643 -18.6852 -18.6852 -18.6851 -18.6851 -9.4770 -9.4770 -9.4081 -9.4081 -9.2121 -9.2121 -9.1386 -9.1386 2.7857 2.7857 2.8979 2.8979 3.6419 3.6419 3.8067 3.8067 4.1391 4.1391 4.1989 4.1989 4.5542 4.5542 4.6731 4.6731 5.1936 5.1936 5.2669 5.2669 5.4743 5.4743 5.5225 5.5225 6.8782 6.8782 6.9024 6.9024 7.2708 7.2708 7.3148 7.3148 7.6256 7.6256 7.6724 7.6724 7.7896 7.7896 7.8703 7.8703 7.9089 7.9089 7.9461 7.9461 11.2470 11.2470 11.5586 11.5586 12.0549 12.0549 12.1485 12.1485 12.4069 12.4069 12.4832 12.4832 12.8792 12.8792 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 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 k = 0.1250 0.5052-0.0000 ( 4252 PWs) bands (ev): -40.2050 -40.2050 -40.2050 -40.2050 -19.4077 -19.4077 -19.4069 -19.4069 -18.8969 -18.8969 -18.8964 -18.8964 -18.7010 -18.7010 -18.7009 -18.7009 -9.5435 -9.5435 -9.3669 -9.3669 -9.1149 -9.1149 -8.9267 -8.9267 2.7799 2.7799 3.2057 3.2057 3.2270 3.2270 3.9184 3.9184 3.9705 3.9705 4.5138 4.5138 4.5269 4.5269 4.6652 4.6652 4.9292 4.9292 5.1691 5.1691 5.2308 5.2308 5.3747 5.3747 6.8368 6.8368 6.8479 6.8479 7.5153 7.5153 7.5332 7.5332 7.6010 7.6010 7.7354 7.7354 7.8674 7.8674 8.0056 8.0056 8.2501 8.2501 8.4195 8.4195 11.0900 11.0900 11.6923 11.6923 11.8915 11.8915 12.4912 12.4912 12.5570 12.5570 12.7012 12.7012 12.9378 12.9378 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 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 k = 0.1250 0.5052 0.0940 ( 4254 PWs) bands (ev): -40.2050 -40.2050 -40.2050 -40.2050 -19.4075 -19.4075 -19.4071 -19.4071 -18.8968 -18.8968 -18.8965 -18.8965 -18.7010 -18.7010 -18.7010 -18.7010 -9.5109 -9.5109 -9.4282 -9.4282 -9.0507 -9.0507 -8.9622 -8.9622 2.8300 2.8300 2.9784 2.9784 3.5152 3.5152 3.8003 3.8003 4.0459 4.0459 4.2831 4.2831 4.5679 4.5679 4.6575 4.6575 5.0695 5.0695 5.2114 5.2114 5.2534 5.2534 5.3190 5.3190 6.8377 6.8377 6.8446 6.8446 7.5152 7.5152 7.5276 7.5276 7.6231 7.6231 7.7276 7.7276 7.8355 7.8355 7.9335 7.9335 8.3354 8.3354 8.4062 8.4062 11.1861 11.1861 11.4353 11.4353 12.1398 12.1398 12.3614 12.3614 12.6694 12.6694 12.7148 12.7149 12.9675 12.9675 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 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 k = 0.2500 0.4330-0.0000 ( 4273 PWs) bands (ev): -40.2050 -40.2050 -40.2050 -40.2050 -19.3716 -19.3716 -19.3710 -19.3710 -18.9023 -18.9023 -18.9018 -18.9018 -18.7382 -18.7382 -18.7380 -18.7380 -9.3894 -9.3894 -9.2661 -9.2661 -9.2070 -9.2070 -9.0833 -9.0833 3.0412 3.0412 3.0718 3.0718 3.5921 3.5921 3.7253 3.7253 4.0076 4.0076 4.3760 4.3760 4.6448 4.6448 4.6635 4.6635 4.7098 4.7098 4.7954 4.7954 5.3042 5.3042 5.4271 5.4271 7.0566 7.0566 7.0784 7.0784 7.3097 7.3097 7.3795 7.3795 7.6137 7.6137 7.7400 7.7400 7.7796 7.7796 8.0257 8.0257 8.2028 8.2028 8.3497 8.3497 11.5969 11.5969 11.6331 11.6331 11.9809 11.9809 12.2940 12.2940 12.3606 12.3606 12.7771 12.7771 12.8678 12.8678 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 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 k = 0.2500 0.4330 0.0940 ( 4252 PWs) bands (ev): -40.2050 -40.2050 -40.2050 -40.2050 -19.3715 -19.3715 -19.3711 -19.3711 -18.9022 -18.9022 -18.9017 -18.9017 -18.7381 -18.7381 -18.7380 -18.7380 -9.3701 -9.3701 -9.3166 -9.3166 -9.1564 -9.1564 -9.1026 -9.1026 3.0344 3.0344 3.0504 3.0504 3.6753 3.6753 3.7895 3.7895 3.9868 3.9868 4.2423 4.2423 4.4604 4.4604 4.5713 4.5713 4.9186 4.9186 4.9257 4.9257 5.3352 5.3352 5.3892 5.3892 7.0605 7.0605 7.0745 7.0745 7.3183 7.3183 7.3571 7.3571 7.6073 7.6073 7.7212 7.7212 7.8034 7.8034 7.9542 7.9542 8.2771 8.2771 8.3397 8.3397 11.6038 11.6038 11.6200 11.6200 12.0371 12.0371 12.1603 12.1603 12.5092 12.5092 12.6678 12.6678 13.0034 13.0034 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 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 k = 0.2500 0.5774-0.0000 ( 4255 PWs) bands (ev): -40.1985 -40.1985 -40.1985 -40.1985 -19.3844 -19.3844 -19.3838 -19.3838 -18.9329 -18.9329 -18.9322 -18.9322 -18.7511 -18.7511 -18.7509 -18.7509 -9.3914 -9.3914 -9.2126 -9.2126 -9.2019 -9.2019 -9.0184 -9.0184 3.0759 3.0759 3.2489 3.2489 3.5546 3.5546 3.8292 3.8292 4.1012 4.1012 4.2613 4.2613 4.2695 4.2695 4.6511 4.6511 4.7325 4.7325 4.8579 4.8579 5.0487 5.0487 5.4279 5.4279 7.0795 7.0795 7.0915 7.0915 7.4152 7.4152 7.4352 7.4352 7.5982 7.5982 7.6995 7.6995 7.7719 7.7719 8.0833 8.0833 8.4350 8.4350 8.4815 8.4815 11.3627 11.3627 11.9189 11.9189 12.4289 12.4289 12.5451 12.5451 12.6087 12.6087 12.7582 12.7582 12.9344 12.9344 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 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 k = 0.2500 0.5774 0.0940 ( 4255 PWs) bands (ev): -40.1985 -40.1985 -40.1985 -40.1985 -19.3844 -19.3844 -19.3839 -19.3839 -18.9329 -18.9329 -18.9323 -18.9323 -18.7510 -18.7510 -18.7509 -18.7509 -9.3672 -9.3672 -9.2996 -9.2996 -9.1138 -9.1138 -9.0437 -9.0437 3.0981 3.0981 3.1735 3.1735 3.7020 3.7020 3.8852 3.8852 4.0000 4.0000 4.1365 4.1365 4.3140 4.3140 4.4658 4.4658 4.8894 4.8894 4.9173 4.9173 5.1495 5.1495 5.3362 5.3362 7.0786 7.0786 7.0879 7.0879 7.4151 7.4151 7.4266 7.4266 7.5940 7.5940 7.7168 7.7168 7.8066 7.8066 8.0055 8.0055 8.4637 8.4637 8.4851 8.4851 11.4692 11.4692 11.7331 11.7331 12.4441 12.4441 12.4906 12.4906 12.6594 12.6594 12.7286 12.7286 13.1525 13.1525 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 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 the Fermi energy is 9.8375 ev ! total energy = -571.70256291 Ry Harris-Foulkes estimate = -571.70256291 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.75139681 Ry hartree contribution = 155.90381845 Ry xc contribution = -154.35872402 Ry ewald contribution = -368.49626052 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file ScCuO2.save init_run : 1.63s CPU 1.79s WALL ( 1 calls) electrons : 70.13s CPU 71.52s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.28s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 59.05s CPU 60.21s WALL ( 18 calls) sum_band : 9.13s CPU 9.25s WALL ( 18 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.08s CPU 0.08s WALL ( 19 calls) newd : 1.82s CPU 1.85s WALL ( 19 calls) mix_rho : 0.06s CPU 0.06s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 740 calls) cegterg : 56.98s CPU 57.78s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.82s WALL ( 360 calls) addusdens : 1.40s CPU 1.41s WALL ( 18 calls) Called by *egterg: h_psi : 29.31s CPU 29.84s WALL ( 1446 calls) s_psi : 4.81s CPU 4.84s WALL ( 1446 calls) g_psi : 0.06s CPU 0.07s WALL ( 1066 calls) cdiaghg : 17.13s CPU 17.36s WALL ( 1426 calls) cegterg:over : 2.32s CPU 2.31s WALL ( 1066 calls) cegterg:upda : 1.76s CPU 1.75s WALL ( 1066 calls) cegterg:last : 0.64s CPU 0.64s WALL ( 363 calls) cdiaghg:chol : 1.10s CPU 1.03s WALL ( 1426 calls) cdiaghg:inve : 0.64s CPU 0.72s WALL ( 1426 calls) cdiaghg:para : 1.29s CPU 1.32s WALL ( 2852 calls) Called by h_psi: h_psi:vloc : 23.31s CPU 23.77s WALL ( 1446 calls) h_psi:vnl : 5.92s CPU 5.97s WALL ( 1446 calls) add_vuspsi : 3.13s CPU 3.13s WALL ( 1446 calls) General routines calbec : 3.82s CPU 3.86s WALL ( 1806 calls) fft : 0.17s CPU 0.18s WALL ( 573 calls) ffts : 0.04s CPU 0.02s WALL ( 148 calls) fftw : 25.52s CPU 26.19s WALL ( 373472 calls) interpolate : 0.09s CPU 0.07s WALL ( 148 calls) Parallel routines fft_scatter : 10.84s CPU 10.79s WALL ( 374193 calls) PWSCF : 1m15.21s CPU 1m18.00s WALL This run was terminated on: 17:55:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=