Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:43:19 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 108 72 19 5708 3129 443 Max 109 73 20 5712 3148 450 Sum 3889 2611 703 205531 112979 16059 bravais-lattice index = 14 lattice parameter (alat) = 14.3623 a.u. unit-cell volume = 2682.3123 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 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)= 14.362295 celldm(2)= 1.000000 celldm(3)= 1.045459 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 1.045459 ) 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 0.956517 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ni 10.00 58.69340 Ni( 1.00) Al 3.00 26.98150 Al( 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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 ) ( 0.5227297 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3188391), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3188391), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3188391), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3188391), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 205531 G-vectors FFT dimensions: ( 75, 75, 80) Smooth grid: 112979 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 806, 112) NL pseudopotentials 4.60 Mb ( 403, 748) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5710) G-vector shells 0.02 Mb ( 2623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.51 Mb ( 806, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.56 Mb ( 748, 2, 112) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 93.94904, renormalised to 94.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 17.1 secs total energy = -440.58626137 Ry Harris-Foulkes estimate = -442.52979702 Ry estimated scf accuracy < 2.31913217 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 9.6 total cpu time spent up to now is 29.9 secs total energy = -434.35502743 Ry Harris-Foulkes estimate = -455.22764516 Ry estimated scf accuracy < 146.81052211 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 5.4 total cpu time spent up to now is 40.6 secs total energy = -442.37720188 Ry Harris-Foulkes estimate = -442.43152532 Ry estimated scf accuracy < 0.27017569 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 3.5 total cpu time spent up to now is 48.1 secs total energy = -442.36756073 Ry Harris-Foulkes estimate = -442.42273531 Ry estimated scf accuracy < 0.41190762 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 54.7 secs total energy = -442.37664265 Ry Harris-Foulkes estimate = -442.39050053 Ry estimated scf accuracy < 0.08151754 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-05, avg # of iterations = 2.2 total cpu time spent up to now is 61.3 secs total energy = -442.37745943 Ry Harris-Foulkes estimate = -442.38177620 Ry estimated scf accuracy < 0.02177333 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 7.9 total cpu time spent up to now is 71.8 secs total energy = -442.38324592 Ry Harris-Foulkes estimate = -442.38374421 Ry estimated scf accuracy < 0.00233299 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 3.5 total cpu time spent up to now is 79.2 secs total energy = -442.38312325 Ry Harris-Foulkes estimate = -442.38343962 Ry estimated scf accuracy < 0.00120544 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 2.2 total cpu time spent up to now is 86.1 secs total energy = -442.38331138 Ry Harris-Foulkes estimate = -442.38332628 Ry estimated scf accuracy < 0.00005189 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 7.8 total cpu time spent up to now is 97.3 secs total energy = -442.38333031 Ry Harris-Foulkes estimate = -442.38334075 Ry estimated scf accuracy < 0.00003194 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 103.8 secs total energy = -442.38332986 Ry Harris-Foulkes estimate = -442.38333325 Ry estimated scf accuracy < 0.00002147 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 4.1 total cpu time spent up to now is 110.9 secs total energy = -442.38333095 Ry Harris-Foulkes estimate = -442.38333169 Ry estimated scf accuracy < 0.00000516 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 4.8 total cpu time spent up to now is 119.3 secs total energy = -442.38333238 Ry Harris-Foulkes estimate = -442.38333256 Ry estimated scf accuracy < 0.00000046 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 3.6 total cpu time spent up to now is 127.1 secs total energy = -442.38333247 Ry Harris-Foulkes estimate = -442.38333249 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 1.0 total cpu time spent up to now is 133.3 secs total energy = -442.38333246 Ry Harris-Foulkes estimate = -442.38333248 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 3.4 total cpu time spent up to now is 140.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14157 PWs) bands (ev): -33.9698 -33.9698 -33.9659 -33.9659 -15.2428 -15.2428 -15.2292 -15.2292 -14.8739 -14.8739 -14.8672 -14.8672 -14.8651 -14.8651 -14.8201 -14.8201 -2.7394 -2.7394 -0.7750 -0.7750 -0.1175 -0.1175 0.1169 0.1169 0.1211 0.1211 0.3280 0.3280 1.3685 1.3685 1.3709 1.3709 1.8900 1.8900 1.8945 1.8945 2.0929 2.0929 2.6379 2.6379 2.6429 2.6429 2.7173 2.7173 2.7217 2.7217 2.9460 2.9460 3.2681 3.2681 3.9707 3.9707 4.0083 4.0083 4.5618 4.5618 4.6407 4.6407 4.7155 4.7155 4.7444 4.7444 4.8811 4.8811 4.9455 4.9455 5.0672 5.0672 5.0747 5.0747 5.1738 5.1738 5.1940 5.1940 5.2624 5.2624 5.7594 5.7594 6.5183 6.5183 7.2426 7.2426 7.2441 7.2441 7.4497 7.4497 7.9307 7.9307 8.0028 8.0028 8.0291 8.0291 8.0316 8.0316 8.3621 8.3621 8.3647 8.3647 8.4658 8.4658 8.7580 8.7580 9.0597 9.0597 9.0648 9.0648 9.4038 9.4038 9.4406 9.4406 9.4669 9.4669 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3188 ( 14132 PWs) bands (ev): -33.9688 -33.9688 -33.9669 -33.9669 -15.2388 -15.2388 -15.2321 -15.2321 -14.8717 -14.8717 -14.8673 -14.8673 -14.8561 -14.8561 -14.8325 -14.8325 -2.4813 -2.4813 -1.7230 -1.7230 0.3564 0.3564 0.3606 0.3606 0.4339 0.4339 1.0554 1.0554 1.0594 1.0594 1.1979 1.1979 1.4396 1.4396 1.5789 1.5789 1.5812 1.5812 2.1669 2.1669 2.1688 2.1688 3.4308 3.4308 3.4733 3.4733 3.6715 3.6715 3.6813 3.6813 4.1235 4.1235 4.2561 4.2561 4.2588 4.2588 4.2591 4.2591 4.8392 4.8392 4.8780 4.8780 4.9361 4.9361 4.9636 4.9636 5.0515 5.0515 5.2915 5.2915 5.4073 5.4073 5.4243 5.4243 5.5087 5.5087 5.5229 5.5229 6.7413 6.7413 6.7527 6.7527 6.8110 6.8110 6.8167 6.8167 6.9161 6.9161 6.9168 6.9168 7.3835 7.3835 8.2377 8.2377 8.2563 8.2563 8.2787 8.2787 8.2822 8.2822 8.2877 8.2877 8.6617 8.6617 8.6710 8.6710 8.8091 8.8091 8.8667 8.8667 8.8856 8.8856 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 14137 PWs) bands (ev): -33.9698 -33.9698 -33.9659 -33.9659 -15.2428 -15.2428 -15.2292 -15.2292 -14.8739 -14.8739 -14.8672 -14.8672 -14.8651 -14.8651 -14.8201 -14.8201 -2.5554 -2.5554 -0.9877 -0.9877 -0.6063 -0.6063 -0.0739 -0.0739 0.1889 0.1889 0.8346 0.8346 0.9043 0.9043 1.6052 1.6052 1.7068 1.7068 1.8202 1.8202 1.9252 1.9252 2.4417 2.4417 2.5423 2.5423 3.3399 3.3399 3.3805 3.3805 3.6435 3.6435 3.7648 3.7648 4.1000 4.1000 4.2068 4.2068 4.5723 4.5723 4.6478 4.6478 4.6844 4.6844 4.7056 4.7056 4.8530 4.8530 4.8801 4.8801 5.1289 5.1289 5.1412 5.1412 5.2190 5.2190 5.3075 5.3075 5.3457 5.3457 5.9063 5.9063 5.9410 5.9410 5.9494 5.9494 6.8055 6.8055 7.1230 7.1230 7.3652 7.3652 7.8529 7.8529 7.9103 7.9103 8.0880 8.0880 8.1137 8.1137 8.1165 8.1165 8.2011 8.2011 8.3607 8.3607 8.6948 8.6948 8.9200 8.9201 9.0102 9.0102 9.2110 9.2110 9.4107 9.4108 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3188 ( 14136 PWs) bands (ev): -33.9688 -33.9688 -33.9669 -33.9669 -15.2389 -15.2389 -15.2321 -15.2321 -14.8717 -14.8717 -14.8673 -14.8673 -14.8561 -14.8561 -14.8325 -14.8325 -2.2994 -2.2994 -1.5501 -1.5501 -0.7135 -0.7135 0.0175 0.0175 0.1611 0.1611 0.8423 0.8423 1.0427 1.0427 1.5826 1.5826 1.7337 1.7337 2.0539 2.0539 2.1367 2.1367 2.6876 2.6876 2.7238 2.7238 3.0081 3.0081 3.5779 3.5779 3.5991 3.5991 4.0110 4.0110 4.1954 4.1954 4.2244 4.2244 4.4247 4.4247 4.4822 4.4822 4.6392 4.6392 4.8363 4.8363 4.8983 4.8983 4.9782 4.9782 5.0177 5.0177 5.2153 5.2153 5.2888 5.2888 5.4213 5.4213 5.6467 5.6467 5.8641 5.8641 5.9664 5.9664 6.0193 6.0193 6.1601 6.1601 6.2770 6.2770 6.8058 6.8058 7.0024 7.0024 7.2623 7.2623 7.5464 7.5464 8.2144 8.2144 8.2776 8.2776 8.3517 8.3517 8.4853 8.4853 8.5458 8.5458 8.9821 8.9821 9.0271 9.0271 9.1455 9.1455 9.4234 9.4234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 14094 PWs) bands (ev): -33.9698 -33.9698 -33.9659 -33.9659 -15.2428 -15.2428 -15.2292 -15.2292 -14.8739 -14.8739 -14.8672 -14.8672 -14.8651 -14.8651 -14.8200 -14.8200 -2.1892 -2.1892 -1.6778 -1.6778 -0.2716 -0.2716 -0.2077 -0.2077 0.2389 0.2389 0.4919 0.4919 0.7602 0.7602 1.0625 1.0625 1.4371 1.4371 2.4020 2.4020 2.4610 2.4610 3.0923 3.0923 3.1057 3.1057 3.1860 3.1860 3.2328 3.2328 3.5882 3.5882 4.0702 4.0702 4.0855 4.0855 4.4679 4.4679 4.5753 4.5753 4.6166 4.6166 4.6521 4.6521 4.7631 4.7631 4.7968 4.7968 5.1321 5.1321 5.1958 5.1958 5.3010 5.3010 5.3337 5.3337 5.6720 5.6720 5.7533 5.7533 5.9033 5.9033 5.9793 5.9793 6.0067 6.0067 6.1236 6.1236 6.2188 6.2188 6.7229 6.7229 7.1070 7.1070 7.1604 7.1604 7.3401 7.3401 7.4526 7.4526 8.0094 8.0094 8.1222 8.1222 8.3876 8.3876 8.4824 8.4824 8.6062 8.6062 9.0593 9.0593 9.2857 9.2858 9.4427 9.4427 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.3188 ( 14132 PWs) bands (ev): -33.9688 -33.9688 -33.9669 -33.9669 -15.2389 -15.2389 -15.2321 -15.2321 -14.8717 -14.8717 -14.8673 -14.8673 -14.8561 -14.8561 -14.8325 -14.8325 -1.9391 -1.9391 -1.4500 -1.4500 -1.1540 -1.1540 -0.6616 -0.6616 0.0252 0.0252 0.6992 0.6992 0.9460 0.9460 1.6437 1.6437 1.9098 1.9098 2.4079 2.4079 3.2680 3.2680 3.2771 3.2771 3.3684 3.3684 3.4050 3.4050 3.4416 3.4416 3.7996 3.7996 3.8103 3.8103 3.8225 3.8225 4.0092 4.0092 4.0867 4.0867 4.2944 4.2944 4.6000 4.6000 4.6352 4.6352 4.8164 4.8164 5.0144 5.0144 5.0955 5.0955 5.1636 5.1636 5.2324 5.2324 5.3168 5.3168 5.4791 5.4791 5.5194 5.5194 5.8516 5.8516 6.1458 6.1458 6.2069 6.2069 6.2798 6.2798 6.5023 6.5023 7.2724 7.2724 7.3563 7.3563 7.3720 7.3720 7.4092 7.4092 7.8075 7.8075 7.9919 7.9919 8.1843 8.1843 8.3871 8.3871 9.1220 9.1220 9.1467 9.1467 9.3355 9.3355 9.3799 9.3799 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 14118 PWs) bands (ev): -33.9698 -33.9698 -33.9659 -33.9659 -15.2428 -15.2428 -15.2292 -15.2292 -14.8739 -14.8739 -14.8672 -14.8672 -14.8651 -14.8651 -14.8200 -14.8200 -2.2192 -2.2192 -1.5796 -1.5796 -0.4928 -0.4928 -0.2938 -0.2938 0.3254 0.3254 0.5147 0.5147 1.1319 1.1319 1.2094 1.2094 1.5329 1.5329 1.7543 1.7543 2.2790 2.2790 3.0072 3.0072 3.0627 3.0627 3.2620 3.2620 3.3655 3.3655 4.0456 4.0456 4.0973 4.0973 4.1870 4.1870 4.3175 4.3175 4.3603 4.3603 4.6765 4.6765 4.7487 4.7487 4.8248 4.8248 4.8412 4.8412 5.0552 5.0552 5.1081 5.1081 5.1510 5.1510 5.3174 5.3174 5.5357 5.5357 5.7254 5.7254 5.9102 5.9102 5.9967 5.9967 6.2291 6.2291 6.3326 6.3326 6.5046 6.5046 6.9024 6.9024 6.9159 6.9159 6.9376 6.9376 7.4499 7.4499 7.4868 7.4868 7.5680 7.5680 8.1506 8.1506 8.3178 8.3178 8.3265 8.3265 8.4629 8.4629 8.8575 8.8575 9.1171 9.1171 9.2808 9.3473 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3188 ( 14133 PWs) bands (ev): -33.9688 -33.9688 -33.9669 -33.9669 -15.2389 -15.2389 -15.2321 -15.2321 -14.8717 -14.8717 -14.8673 -14.8673 -14.8561 -14.8561 -14.8325 -14.8325 -1.9677 -1.9677 -1.3778 -1.3778 -1.1550 -1.1550 -0.5722 -0.5722 -0.2499 -0.2499 0.4483 0.4483 1.7050 1.7050 1.9221 1.9221 1.9743 1.9743 2.3390 2.3390 2.5120 2.5120 2.6519 2.6519 3.2548 3.2548 3.3418 3.3418 3.4347 3.4347 3.7630 3.7630 3.8184 3.8184 4.0024 4.0024 4.2788 4.2788 4.3172 4.3172 4.5150 4.5150 4.6645 4.6645 4.7884 4.7884 4.8104 4.8104 4.9227 4.9227 5.1364 5.1364 5.2263 5.2263 5.2579 5.2579 5.5243 5.5243 5.6789 5.6789 5.7909 5.7909 5.9611 5.9611 6.0810 6.0810 6.1181 6.1181 6.2222 6.2222 6.3553 6.3553 6.6931 6.6931 6.9871 6.9871 7.0450 7.0450 7.7224 7.7224 7.8312 7.8312 7.8901 7.8901 8.2800 8.2800 8.3100 8.3100 8.6520 8.6520 8.8237 8.8237 9.3290 9.3290 9.6449 9.6449 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2496 0.2496 0.0001 0.0001 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 7.7074 ev ! total energy = -442.38333246 Ry Harris-Foulkes estimate = -442.38333247 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.43426418 Ry hartree contribution = 128.42940917 Ry xc contribution = -154.25570751 Ry ewald contribution = -269.12248689 Ry smearing contrib. (-TS) = -0.00028306 Ry convergence has been achieved in 16 iterations Writing output data file CaAl9Ni.save init_run : 8.24s CPU 5.23s WALL ( 1 calls) electrons : 195.70s CPU 130.98s WALL ( 1 calls) Called by init_run: wfcinit : 5.69s CPU 3.69s WALL ( 1 calls) potinit : 0.31s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 137.98s CPU 99.38s WALL ( 16 calls) sum_band : 39.48s CPU 21.00s WALL ( 16 calls) v_of_rho : 0.51s CPU 0.27s WALL ( 17 calls) v_h : 0.04s CPU 0.01s WALL ( 17 calls) v_xc : 0.47s CPU 0.25s WALL ( 17 calls) newd : 17.84s CPU 10.25s WALL ( 17 calls) mix_rho : 0.54s CPU 0.31s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.65s CPU 0.85s WALL ( 264 calls) cegterg : 115.60s CPU 87.88s WALL ( 128 calls) Called by sum_band: sum_band:bec : 11.05s CPU 5.60s WALL ( 128 calls) addusdens : 7.09s CPU 4.26s WALL ( 16 calls) Called by *egterg: h_psi : 75.04s CPU 50.66s WALL ( 672 calls) s_psi : 14.80s CPU 11.84s WALL ( 672 calls) g_psi : 0.12s CPU 0.12s WALL ( 536 calls) cdiaghg : 15.18s CPU 15.04s WALL ( 664 calls) cegterg:over : 3.90s CPU 3.89s WALL ( 536 calls) cegterg:upda : 4.40s CPU 4.03s WALL ( 536 calls) cegterg:last : 1.64s CPU 1.64s WALL ( 144 calls) cdiaghg:chol : 0.95s CPU 0.92s WALL ( 664 calls) cdiaghg:inve : 0.54s CPU 0.66s WALL ( 664 calls) cdiaghg:para : 1.26s CPU 1.24s WALL ( 1328 calls) Called by h_psi: h_psi:vloc : 38.34s CPU 24.74s WALL ( 672 calls) h_psi:vnl : 36.42s CPU 25.70s WALL ( 672 calls) add_vuspsi : 19.32s CPU 13.87s WALL ( 672 calls) General routines calbec : 26.95s CPU 16.85s WALL ( 800 calls) fft : 1.09s CPU 0.57s WALL ( 511 calls) ffts : 0.14s CPU 0.07s WALL ( 132 calls) fftw : 42.36s CPU 26.13s WALL ( 190280 calls) interpolate : 0.32s CPU 0.16s WALL ( 132 calls) Parallel routines fft_scatter : 22.91s CPU 15.05s WALL ( 190923 calls) PWSCF : 3m28.60s CPU 2m24.92s WALL This run was terminated on: 18:45:44 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=