Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:37:13 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 30 20 5 1590 866 131 Max 31 21 6 1597 887 142 Sum 1111 745 211 57371 31575 4913 bravais-lattice index = 14 lattice parameter (alat) = 7.6628 a.u. unit-cell volume = 749.8432 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 7.662839 celldm(2)= 1.000000 celldm(3)= 1.924291 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 1.924291 ) 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 0.519672 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ca 10.00 40.07800 Ca( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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 ) ( 0.9621455 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1732240), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1732240), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1732240), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1732240), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1732240), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1732240), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1732240), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1732240), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 57371 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 31575 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 232, 62) NL pseudopotentials 0.36 Mb ( 116, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1595) G-vector shells 0.01 Mb ( 735) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 232, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 51.98951, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 43.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 6.4 total cpu time spent up to now is 10.7 secs total energy = -423.91740705 Ry Harris-Foulkes estimate = -424.14541862 Ry estimated scf accuracy < 0.30028993 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 4.4 total cpu time spent up to now is 13.6 secs total energy = -423.90275443 Ry Harris-Foulkes estimate = -424.40373285 Ry estimated scf accuracy < 1.36447773 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 3.4 total cpu time spent up to now is 16.0 secs total energy = -424.08864656 Ry Harris-Foulkes estimate = -424.09351294 Ry estimated scf accuracy < 0.01033508 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.99E-05, avg # of iterations = 7.2 total cpu time spent up to now is 19.9 secs total energy = -424.09701502 Ry Harris-Foulkes estimate = -424.09734707 Ry estimated scf accuracy < 0.00129337 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 4.6 total cpu time spent up to now is 22.5 secs total energy = -424.09704013 Ry Harris-Foulkes estimate = -424.09728111 Ry estimated scf accuracy < 0.00057794 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.4 total cpu time spent up to now is 24.7 secs total energy = -424.09717871 Ry Harris-Foulkes estimate = -424.09721685 Ry estimated scf accuracy < 0.00012734 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 2.6 total cpu time spent up to now is 26.8 secs total energy = -424.09720098 Ry Harris-Foulkes estimate = -424.09720137 Ry estimated scf accuracy < 0.00000084 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 5.2 total cpu time spent up to now is 30.5 secs total energy = -424.09720268 Ry Harris-Foulkes estimate = -424.09720293 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-10, avg # of iterations = 4.1 total cpu time spent up to now is 33.5 secs total energy = -424.09720274 Ry Harris-Foulkes estimate = -424.09720298 Ry estimated scf accuracy < 0.00000066 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 35.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3949 PWs) bands (ev): -31.4159 -31.4159 -31.4099 -31.4099 -12.7189 -12.7189 -12.6761 -12.6761 -12.3674 -12.3674 -12.3009 -12.3009 -12.2975 -12.2975 -12.2865 -12.2865 -1.9830 -1.9830 -1.3060 -1.3060 4.7210 4.7210 4.9409 4.9409 5.0608 5.0608 5.1254 5.1254 5.2610 5.2610 5.9221 5.9221 6.2147 6.2147 6.2443 6.2443 6.2618 6.2618 6.4253 6.4253 6.5850 6.5850 7.9856 7.9856 9.0606 9.0606 9.1030 9.1030 9.9034 9.9034 9.9344 9.9344 10.7963 10.7963 11.0265 11.0265 11.1728 11.1728 11.5308 11.5308 11.5324 11.5324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8654 0.8654 0.3962 0.3962 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 0.1732 ( 3980 PWs) bands (ev): -31.4144 -31.4144 -31.4114 -31.4114 -12.7063 -12.7063 -12.6850 -12.6850 -12.3533 -12.3533 -12.3200 -12.3200 -12.2948 -12.2948 -12.2893 -12.2893 -1.8310 -1.8310 -1.4951 -1.4951 4.9860 4.9860 5.0781 5.0781 5.1079 5.1079 5.1204 5.1204 5.2092 5.2092 5.7511 5.7511 6.2079 6.2079 6.2338 6.2338 6.2997 6.2997 6.3809 6.3809 6.7066 6.7066 7.3004 7.3004 9.2241 9.2241 9.2643 9.2643 9.6241 9.6241 9.6587 9.6587 11.0396 11.0396 11.1542 11.1542 11.8002 11.8002 11.8048 11.8048 11.8456 11.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3939 PWs) bands (ev): -31.4146 -31.4146 -31.4087 -31.4087 -12.7210 -12.7210 -12.6832 -12.6832 -12.3698 -12.3698 -12.3122 -12.3122 -12.3009 -12.3009 -12.2971 -12.2971 -1.8015 -1.8015 -1.2146 -1.2146 4.8718 4.8718 4.8844 4.8844 4.9899 4.9899 5.1099 5.1099 5.2866 5.2866 5.9485 5.9485 6.1648 6.1648 6.2499 6.2499 6.2646 6.2646 6.4664 6.4664 6.5860 6.5860 8.0445 8.0445 8.0606 8.0606 8.5281 8.5281 8.8310 8.8310 9.1419 9.1419 10.7738 10.7738 11.3169 11.3169 11.8020 11.8020 12.2508 12.2508 12.3927 12.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1732 ( 3966 PWs) bands (ev): -31.4131 -31.4131 -31.4102 -31.4102 -12.7097 -12.7097 -12.6909 -12.6909 -12.3557 -12.3557 -12.3237 -12.3237 -12.3053 -12.3053 -12.3001 -12.3001 -1.6673 -1.6673 -1.3755 -1.3755 4.8426 4.8426 4.9391 4.9391 5.1430 5.1430 5.2352 5.2352 5.2741 5.2741 5.7451 5.7451 6.1975 6.1975 6.2481 6.2481 6.3126 6.3126 6.4091 6.4091 6.7875 6.7875 7.4366 7.4366 8.1988 8.1988 8.4859 8.4859 8.9102 8.9102 9.0661 9.0661 11.0647 11.0647 11.6364 11.6364 11.8004 11.8004 12.1358 12.1358 12.2207 12.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3946 PWs) bands (ev): -31.4117 -31.4117 -31.4060 -31.4060 -12.7275 -12.7275 -12.7007 -12.7007 -12.3765 -12.3765 -12.3422 -12.3422 -12.3178 -12.3178 -12.3019 -12.3019 -1.3342 -1.3342 -0.9840 -0.9840 4.4278 4.4278 4.6394 4.6394 5.1864 5.1864 5.3529 5.3529 5.4932 5.4932 5.8593 5.8593 6.1384 6.1384 6.2558 6.2558 6.2879 6.2879 6.4998 6.4998 6.8093 6.8093 6.8833 6.8833 7.1539 7.1539 8.1035 8.1035 8.1687 8.1687 8.2570 8.2570 10.4378 10.4378 10.8705 10.8705 11.7056 11.7056 12.9501 12.9505 12.9818 13.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1732 ( 3954 PWs) bands (ev): -31.4103 -31.4103 -31.4074 -31.4074 -12.7192 -12.7192 -12.7058 -12.7058 -12.3639 -12.3639 -12.3440 -12.3440 -12.3198 -12.3198 -12.3145 -12.3145 -1.2495 -1.2495 -1.0745 -1.0745 4.4262 4.4262 4.5055 4.5055 5.3808 5.3808 5.4157 5.4157 5.4667 5.4667 5.6934 5.6934 6.2003 6.2003 6.2462 6.2462 6.3481 6.3481 6.4487 6.4487 6.9173 6.9173 7.0230 7.0230 7.2178 7.2178 7.9279 7.9279 8.1434 8.1434 8.2198 8.2198 10.4865 10.4865 10.6934 10.6934 11.8090 11.8090 12.3282 12.3282 12.8740 12.8741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3948 PWs) bands (ev): -31.4094 -31.4094 -31.4039 -31.4039 -12.7347 -12.7347 -12.7163 -12.7163 -12.3839 -12.3839 -12.3644 -12.3644 -12.3298 -12.3298 -12.3024 -12.3024 -0.8748 -0.8748 -0.7541 -0.7541 3.7541 3.7541 4.4033 4.4033 5.4080 5.4080 5.6425 5.6425 5.6878 5.6878 5.7312 5.7312 6.1881 6.1881 6.2160 6.2160 6.2802 6.2802 6.3638 6.3638 6.4314 6.4314 6.4492 6.4492 7.3842 7.3842 7.4658 7.4658 7.7560 7.7560 8.1309 8.1309 10.1142 10.1142 10.1344 10.1344 12.1771 12.1771 13.0982 13.0982 13.2593 13.2593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1732 ( 3959 PWs) bands (ev): -31.4080 -31.4080 -31.4053 -31.4053 -12.7287 -12.7287 -12.7195 -12.7195 -12.3744 -12.3744 -12.3643 -12.3643 -12.3294 -12.3294 -12.3159 -12.3159 -0.8428 -0.8428 -0.7824 -0.7824 3.8645 3.8645 4.1681 4.1681 5.4965 5.4965 5.5973 5.5973 5.6835 5.6835 5.7101 5.7101 6.2104 6.2104 6.2221 6.2221 6.2978 6.2978 6.3391 6.3391 6.4553 6.4553 6.4658 6.4658 7.4732 7.4732 7.6564 7.6564 7.7669 7.7669 8.1834 8.1834 9.9692 9.9692 10.1584 10.1584 11.8125 11.8125 11.9245 11.9245 13.4422 13.4422 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 0.0485 0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3948 PWs) bands (ev): -31.4125 -31.4125 -31.4067 -31.4067 -12.7253 -12.7253 -12.6955 -12.6955 -12.3738 -12.3738 -12.3332 -12.3332 -12.3133 -12.3133 -12.3029 -12.3029 -1.4752 -1.4752 -1.0521 -1.0521 4.6640 4.6640 4.7128 4.7128 5.1061 5.1061 5.2635 5.2635 5.4129 5.4129 5.9104 5.9104 6.1212 6.1212 6.2598 6.2598 6.2732 6.2732 6.5040 6.5040 6.7176 6.7176 7.2036 7.2036 7.4888 7.4888 8.0867 8.0867 8.1496 8.1496 8.2790 8.2790 11.0055 11.0055 11.1590 11.1590 11.9985 11.9985 12.1271 12.1271 12.7584 12.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1732 ( 3950 PWs) bands (ev): -31.4111 -31.4111 -31.4082 -31.4082 -12.7162 -12.7162 -12.7013 -12.7013 -12.3603 -12.3603 -12.3357 -12.3357 -12.3161 -12.3161 -12.3150 -12.3150 -1.3748 -1.3748 -1.1637 -1.1637 4.6191 4.6191 4.6331 4.6331 5.2862 5.2862 5.3300 5.3300 5.4326 5.4326 5.7187 5.7187 6.1889 6.1889 6.2477 6.2477 6.3381 6.3381 6.4437 6.4437 7.0068 7.0068 7.2934 7.2934 7.3599 7.3599 7.8531 7.8531 8.1504 8.1504 8.2555 8.2555 10.8410 10.8410 11.4915 11.4915 11.6455 11.6455 12.2743 12.2743 12.3963 12.3963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3939 PWs) bands (ev): -31.4099 -31.4099 -31.4043 -31.4043 -12.7323 -12.7323 -12.7117 -12.7117 -12.3789 -12.3789 -12.3578 -12.3578 -12.3312 -12.3312 -12.3053 -12.3053 -0.9908 -0.9908 -0.8158 -0.8158 4.1343 4.1343 4.4505 4.4505 5.3669 5.3669 5.4997 5.4997 5.6495 5.6495 5.7418 5.7418 6.1350 6.1350 6.2603 6.2603 6.2875 6.2875 6.4587 6.4587 6.4695 6.4695 6.5703 6.5703 7.2213 7.2213 7.3048 7.3048 7.4547 7.4547 8.2191 8.2191 10.5193 10.5193 11.0557 11.0557 12.2204 12.2204 12.2720 12.2720 12.9479 12.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1732 ( 3944 PWs) bands (ev): -31.4085 -31.4085 -31.4057 -31.4057 -12.7257 -12.7257 -12.7154 -12.7154 -12.3677 -12.3677 -12.3567 -12.3567 -12.3324 -12.3324 -12.3199 -12.3199 -0.9460 -0.9460 -0.8584 -0.8584 4.1750 4.1750 4.3196 4.3196 5.4444 5.4444 5.5089 5.5089 5.6319 5.6319 5.6743 5.6743 6.1671 6.1671 6.2478 6.2478 6.3418 6.3418 6.4222 6.4222 6.4958 6.4958 6.5542 6.5542 7.3046 7.3046 7.4054 7.4054 7.6059 7.6059 8.1624 8.1624 10.2500 10.2500 10.7254 10.7254 12.0740 12.0740 12.4443 12.4443 13.1865 13.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3954 PWs) bands (ev): -31.4088 -31.4088 -31.4033 -31.4033 -12.7361 -12.7361 -12.7192 -12.7192 -12.3817 -12.3817 -12.3684 -12.3684 -12.3381 -12.3381 -12.3063 -12.3063 -0.7475 -0.7475 -0.6781 -0.6781 3.8024 3.8024 4.3458 4.3458 5.4950 5.4950 5.6035 5.6035 5.6457 5.6457 5.8067 5.8067 6.0778 6.0778 6.1481 6.1481 6.2369 6.2369 6.2856 6.2856 6.3961 6.3961 6.4325 6.4325 6.9789 6.9789 7.1084 7.1084 7.7240 7.7240 8.0731 8.0731 10.2049 10.2049 10.9321 10.9321 12.0463 12.0463 12.5355 12.5355 13.7125 13.7126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1732 ( 3959 PWs) bands (ev): -31.4074 -31.4074 -31.4046 -31.4046 -12.7304 -12.7304 -12.7221 -12.7221 -12.3724 -12.3724 -12.3665 -12.3665 -12.3377 -12.3377 -12.3211 -12.3211 -0.7287 -0.7287 -0.6939 -0.6939 3.9086 3.9086 4.1722 4.1722 5.5064 5.5064 5.5612 5.5612 5.6827 5.6827 5.7749 5.7749 6.0720 6.0720 6.1790 6.1790 6.2256 6.2256 6.2691 6.2691 6.4193 6.4193 6.4503 6.4503 6.9799 6.9799 7.0985 7.0985 7.9932 7.9932 8.2380 8.2380 9.9875 9.9875 10.4157 10.4157 12.2566 12.2566 12.4081 12.4081 13.4749 13.4749 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 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3962 PWs) bands (ev): -31.4085 -31.4085 -31.4030 -31.4030 -12.7362 -12.7362 -12.7194 -12.7194 -12.3760 -12.3760 -12.3691 -12.3691 -12.3473 -12.3473 -12.3102 -12.3102 -0.6828 -0.6828 -0.6621 -0.6621 4.1750 4.1750 4.2617 4.2617 5.2737 5.2737 5.5266 5.5266 5.6221 5.6221 5.8797 5.8797 6.0106 6.0106 6.0811 6.0811 6.2135 6.2135 6.2714 6.2714 6.3747 6.3747 6.4338 6.4338 6.6620 6.6620 6.8434 6.8434 7.7465 7.7465 8.1381 8.1381 10.6285 10.6285 11.3460 11.3460 12.0975 12.0975 12.2066 12.2066 13.2483 13.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1732 ( 3934 PWs) bands (ev): -31.4071 -31.4071 -31.4044 -31.4044 -12.7305 -12.7305 -12.7222 -12.7222 -12.3653 -12.3653 -12.3644 -12.3644 -12.3489 -12.3489 -12.3268 -12.3268 -0.6765 -0.6765 -0.6659 -0.6659 4.1909 4.1909 4.2322 4.2322 5.3944 5.3944 5.5036 5.5036 5.5835 5.5835 5.7425 5.7425 5.9658 5.9658 6.1362 6.1362 6.1839 6.1839 6.2728 6.2728 6.3909 6.3909 6.4459 6.4459 6.6613 6.6613 6.8289 6.8289 8.0435 8.0435 8.2929 8.2929 10.1984 10.1984 10.5058 10.5058 12.6127 12.6127 13.0896 13.0896 13.5210 13.5232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9287 ev ! total energy = -424.09720283 Ry Harris-Foulkes estimate = -424.09720284 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -148.02770393 Ry hartree contribution = 115.45112916 Ry xc contribution = -122.45229739 Ry ewald contribution = -269.06827311 Ry smearing contrib. (-TS) = -0.00005756 Ry convergence has been achieved in 10 iterations Writing output data file CaCuP.save init_run : 1.08s CPU 1.37s WALL ( 1 calls) electrons : 30.06s CPU 31.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.84s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 24.96s CPU 26.23s WALL ( 11 calls) sum_band : 3.94s CPU 3.98s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.16s CPU 1.18s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 368 calls) cegterg : 23.80s CPU 24.12s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.14s WALL ( 176 calls) addusdens : 0.71s CPU 0.72s WALL ( 11 calls) Called by *egterg: h_psi : 12.26s CPU 12.48s WALL ( 1003 calls) s_psi : 1.33s CPU 1.34s WALL ( 1003 calls) g_psi : 0.03s CPU 0.03s WALL ( 811 calls) cdiaghg : 8.41s CPU 8.56s WALL ( 971 calls) cegterg:over : 0.84s CPU 0.84s WALL ( 811 calls) cegterg:upda : 0.75s CPU 0.75s WALL ( 811 calls) cegterg:last : 0.22s CPU 0.19s WALL ( 177 calls) cdiaghg:chol : 0.51s CPU 0.50s WALL ( 971 calls) cdiaghg:inve : 0.34s CPU 0.34s WALL ( 971 calls) cdiaghg:para : 0.56s CPU 0.57s WALL ( 1942 calls) Called by h_psi: h_psi:vloc : 9.48s CPU 9.61s WALL ( 1003 calls) h_psi:vnl : 2.75s CPU 2.83s WALL ( 1003 calls) add_vuspsi : 1.60s CPU 1.58s WALL ( 1003 calls) General routines calbec : 1.50s CPU 1.61s WALL ( 1179 calls) fft : 0.12s CPU 0.10s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 10.19s CPU 10.28s WALL ( 158380 calls) interpolate : 0.05s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 4.15s CPU 4.16s WALL ( 158803 calls) PWSCF : 34.48s CPU 41.35s WALL This run was terminated on: 16:37:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=