Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:25:50 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 53 23 7 3823 1107 171 Max 54 24 8 3832 1146 177 Sum 1921 847 253 137771 40601 6255 bravais-lattice index = 14 lattice parameter (alat) = 8.0313 a.u. unit-cell volume = 904.6609 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.031335 celldm(2)= 1.000000 celldm(3)= 2.016471 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 2.016471 ) 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 0.495916 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Hf 12.00 178.49000 Hf( 1.00) Al 3.00 26.98150 Al( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( -1.0082353 ) 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 ) ( 1.0082353 ) 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 ) ( -1.0082353 ) 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 ) ( -1.0082353 ) 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 ) ( 1.0082353 ) 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 ) ( 1.0082353 ) 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 ) ( 1.0082353 ) 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 ) ( -1.0082353 ) 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 ) ( 1.0082353 ) 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 ) ( 1.0082353 ) 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 ) ( -1.0082353 ) 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 ) ( -1.0082353 ) 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 0.1653053), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1653053), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1653053), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1653053), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1653053), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1653053), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1653053), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1653053), 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: 137771 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 40601 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 304, 84) NL pseudopotentials 0.63 Mb ( 152, 272) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3828) G-vector shells 0.01 Mb ( 1788) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 304, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.70 Mb ( 272, 2, 84) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 69.99115, renormalised to 70.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 44.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.7 secs total energy = -520.18331897 Ry Harris-Foulkes estimate = -521.53321082 Ry estimated scf accuracy < 1.72236368 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 3.8 total cpu time spent up to now is 13.8 secs total energy = -520.37507927 Ry Harris-Foulkes estimate = -522.98199047 Ry estimated scf accuracy < 6.86699416 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 3.6 total cpu time spent up to now is 18.3 secs total energy = -521.19240128 Ry Harris-Foulkes estimate = -521.24129752 Ry estimated scf accuracy < 0.09539267 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 5.1 total cpu time spent up to now is 24.3 secs total energy = -521.25823877 Ry Harris-Foulkes estimate = -521.28270358 Ry estimated scf accuracy < 0.10892050 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 1.3 total cpu time spent up to now is 27.3 secs total energy = -521.25227535 Ry Harris-Foulkes estimate = -521.26350042 Ry estimated scf accuracy < 0.02626741 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 4.1 total cpu time spent up to now is 32.0 secs total energy = -521.25936306 Ry Harris-Foulkes estimate = -521.26191197 Ry estimated scf accuracy < 0.00620959 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-06, avg # of iterations = 2.4 total cpu time spent up to now is 35.8 secs total energy = -521.26073815 Ry Harris-Foulkes estimate = -521.26086973 Ry estimated scf accuracy < 0.00028499 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-07, avg # of iterations = 3.9 total cpu time spent up to now is 40.3 secs total energy = -521.26085843 Ry Harris-Foulkes estimate = -521.26085996 Ry estimated scf accuracy < 0.00001806 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.6 total cpu time spent up to now is 44.0 secs total energy = -521.26085753 Ry Harris-Foulkes estimate = -521.26086112 Ry estimated scf accuracy < 0.00001226 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.0 total cpu time spent up to now is 47.2 secs total energy = -521.26085849 Ry Harris-Foulkes estimate = -521.26085876 Ry estimated scf accuracy < 0.00000128 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 4.0 total cpu time spent up to now is 52.3 secs total energy = -521.26085908 Ry Harris-Foulkes estimate = -521.26085911 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-11, avg # of iterations = 3.8 total cpu time spent up to now is 56.8 secs total energy = -521.26085908 Ry Harris-Foulkes estimate = -521.26085911 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-11, avg # of iterations = 1.8 total cpu time spent up to now is 59.9 secs total energy = -521.26085909 Ry Harris-Foulkes estimate = -521.26085909 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 3.6 total cpu time spent up to now is 64.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5093 PWs) bands (ev): -46.9366 -46.9366 -46.9363 -46.9363 -21.3635 -21.3635 -21.3630 -21.3630 -13.8449 -13.8449 -13.8416 -13.8416 -13.6461 -13.6461 -13.6342 -13.6342 4.9712 4.9712 6.5918 6.5918 8.2275 8.2275 8.9987 8.9987 9.0511 9.0511 9.0603 9.0603 9.5529 9.5529 9.6819 9.6819 9.7497 9.7497 9.9317 9.9317 9.9623 9.9623 10.1606 10.1606 10.3338 10.3338 10.6537 10.6537 10.6605 10.6605 10.7113 10.7113 11.5165 11.5165 12.0214 12.0214 12.1636 12.1636 12.6680 12.6680 12.6764 12.6764 12.9332 12.9332 13.1270 13.1270 13.2622 13.2622 14.4038 14.4038 14.4778 14.4778 15.7538 15.7538 15.8104 15.8104 16.2115 16.2115 17.2276 17.2276 17.2549 17.2549 17.4999 17.4999 18.2205 18.2205 18.3019 18.3019 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 0.0000 0.0000 k = 0.0000 0.0000 0.1653 ( 5064 PWs) bands (ev): -46.9365 -46.9365 -46.9363 -46.9363 -21.3631 -21.3631 -21.3630 -21.3630 -13.8439 -13.8439 -13.8421 -13.8421 -13.6432 -13.6432 -13.6373 -13.6373 5.2447 5.2447 5.9695 5.9695 8.9665 8.9665 9.1191 9.1191 9.1532 9.1532 9.3180 9.3180 9.3473 9.3473 9.3490 9.3490 9.7636 9.7636 9.8957 9.8957 9.9282 9.9282 10.2800 10.2800 10.3274 10.3274 10.5200 10.5200 10.7486 10.7486 10.8912 10.8912 11.3093 11.3093 11.6689 11.6689 12.0259 12.0259 12.3837 12.3837 12.6962 12.6962 12.7797 12.7797 12.8806 12.8806 13.1788 13.1788 14.7808 14.7808 14.8941 14.8941 15.5151 15.5151 15.5837 15.5837 16.8760 16.8760 17.4325 17.4325 17.4946 17.4946 17.7153 17.7153 17.8732 17.8732 17.9880 17.9880 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5047 PWs) bands (ev): -46.9365 -46.9365 -46.9361 -46.9361 -21.3641 -21.3641 -21.3640 -21.3640 -13.8513 -13.8513 -13.8480 -13.8480 -13.6465 -13.6465 -13.6359 -13.6359 5.2706 5.2706 6.7674 6.7674 8.3457 8.3457 8.9552 8.9552 9.1679 9.1679 9.3112 9.3112 9.5297 9.5297 9.6887 9.6887 9.7381 9.7381 9.8507 9.8507 9.9673 9.9673 10.2028 10.2028 10.3018 10.3018 10.5995 10.5995 10.8185 10.8185 10.8905 10.8905 11.5721 11.5721 12.0111 12.0111 12.4510 12.4510 12.6306 12.6306 12.7361 12.7361 12.8295 12.8295 12.9912 12.9912 13.1218 13.1218 13.8573 13.8573 14.3256 14.3256 15.5557 15.5557 15.7404 15.7404 16.0350 16.0350 16.7098 16.7098 17.1192 17.1192 17.5942 17.5942 17.9586 17.9586 18.1017 18.1017 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 0.0000 0.0000 k = 0.0000 0.1650 0.1653 ( 5073 PWs) bands (ev): -46.9364 -46.9364 -46.9362 -46.9362 -21.3642 -21.3642 -21.3641 -21.3641 -13.8505 -13.8505 -13.8489 -13.8489 -13.6441 -13.6441 -13.6387 -13.6387 5.5359 5.5359 6.2213 6.2213 8.7149 8.7149 9.1138 9.1138 9.2079 9.2079 9.2767 9.2767 9.4301 9.4301 9.6556 9.6556 9.8142 9.8142 9.9166 9.9166 9.9698 9.9698 10.3652 10.3652 10.4878 10.4878 10.6185 10.6185 10.7548 10.7548 10.9758 10.9758 11.3349 11.3349 11.6705 11.6705 12.1748 12.1748 12.2656 12.2656 12.6142 12.6142 12.7175 12.7175 12.8545 12.8545 13.1560 13.1560 14.2725 14.2725 14.7433 14.7433 15.1526 15.1526 15.5004 15.5004 16.5391 16.5391 17.0438 17.0438 17.2936 17.2936 17.5536 17.5536 17.7293 17.7293 17.9625 17.9625 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 0.0018 0.0018 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 0.3299-0.0000 ( 5061 PWs) bands (ev): -46.9361 -46.9361 -46.9358 -46.9358 -21.3666 -21.3666 -21.3664 -21.3664 -13.8660 -13.8660 -13.8634 -13.8634 -13.6476 -13.6476 -13.6398 -13.6398 6.1116 6.1116 7.2356 7.2356 8.6559 8.6559 8.8488 8.8488 9.0766 9.0766 9.4327 9.4327 9.4746 9.4746 9.7318 9.7318 9.9221 9.9221 10.0571 10.0571 10.0938 10.0938 10.3498 10.3498 10.5846 10.5846 10.8500 10.8500 11.0488 11.0488 11.2092 11.2092 11.5706 11.5706 11.9658 11.9658 12.2328 12.2328 12.3324 12.3324 12.4417 12.4417 12.6637 12.6637 12.8743 12.8743 13.2757 13.2757 13.4150 13.4150 14.1590 14.1590 14.9835 14.9835 15.1772 15.1772 15.6233 15.6233 15.9670 15.9670 16.3479 16.3479 16.8306 16.8306 17.3915 17.3915 17.7282 17.7282 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 0.0000 0.0000 k = 0.0000 0.3299 0.1653 ( 5069 PWs) bands (ev): -46.9360 -46.9360 -46.9359 -46.9359 -21.3666 -21.3666 -21.3665 -21.3665 -13.8653 -13.8653 -13.8641 -13.8641 -13.6457 -13.6457 -13.6418 -13.6418 6.3514 6.3514 6.9048 6.9048 8.6567 8.6567 8.8160 8.8160 9.2631 9.2631 9.3878 9.3878 9.5112 9.5112 9.6440 9.6440 9.7817 9.7817 10.0728 10.0728 10.3817 10.3817 10.5033 10.5033 10.6592 10.6592 10.7837 10.7837 11.0753 11.0753 11.2968 11.2968 11.3987 11.3987 11.8012 11.8012 12.0858 12.0858 12.2759 12.2759 12.4842 12.4842 12.5616 12.5616 12.9705 12.9705 13.0584 13.0584 13.3585 13.3585 14.3027 14.3027 14.5744 14.5744 15.1718 15.1718 15.6600 15.6600 16.2415 16.2415 16.3278 16.3278 16.9197 16.9197 17.3183 17.3183 17.7157 17.7158 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 0.9977 0.9977 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 0.4949-0.0000 ( 5082 PWs) bands (ev): -46.9357 -46.9357 -46.9356 -46.9356 -21.3687 -21.3687 -21.3683 -21.3683 -13.8775 -13.8775 -13.8762 -13.8762 -13.6477 -13.6477 -13.6431 -13.6431 7.2637 7.2637 7.8223 7.8223 8.2815 8.2815 8.8102 8.8102 9.0921 9.0921 9.1478 9.1478 9.5895 9.5895 9.7151 9.7151 10.1404 10.1404 10.1844 10.1844 10.5110 10.5110 10.7952 10.7952 10.8470 10.8470 10.9873 10.9873 11.1208 11.1208 11.2939 11.2939 11.6145 11.6145 11.7929 11.7929 12.0640 12.0640 12.1427 12.1427 12.2391 12.2391 12.5811 12.5811 13.0163 13.0163 13.0987 13.0987 13.2583 13.2583 13.8005 13.8005 14.3786 14.3786 14.6537 14.6537 15.3478 15.3478 15.6987 15.6987 15.7729 15.7729 16.0464 16.0464 16.5021 16.5021 16.7343 16.7343 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 0.5660 0.5660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1653 ( 5090 PWs) bands (ev): -46.9357 -46.9357 -46.9356 -46.9356 -21.3686 -21.3686 -21.3685 -21.3685 -13.8773 -13.8773 -13.8766 -13.8766 -13.6466 -13.6466 -13.6443 -13.6443 7.4636 7.4636 7.7510 7.7510 8.3581 8.3581 8.6839 8.6839 9.1498 9.1498 9.2977 9.2977 9.4876 9.4876 9.7561 9.7561 9.9129 9.9129 10.0510 10.0510 10.4204 10.4204 10.5435 10.5435 10.8215 10.8215 10.9117 10.9117 11.2793 11.2793 11.4401 11.4401 11.7270 11.7270 11.8507 11.8507 11.9861 11.9861 12.2581 12.2581 12.3331 12.3331 12.5767 12.5767 12.8488 12.8488 12.9813 12.9813 13.3600 13.3600 13.9741 13.9741 14.4817 14.4817 14.6382 14.6382 14.9551 14.9551 15.3974 15.3974 15.8193 15.8193 16.1564 16.1564 16.4034 16.4034 16.5419 16.5419 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 0.8022 0.8022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5071 PWs) bands (ev): -46.9362 -46.9362 -46.9359 -46.9359 -21.3661 -21.3661 -21.3656 -21.3656 -13.8623 -13.8623 -13.8587 -13.8587 -13.6475 -13.6475 -13.6387 -13.6387 5.8421 5.8421 7.0936 7.0936 8.5690 8.5690 8.9716 8.9716 9.0475 9.0475 9.4330 9.4330 9.6574 9.6574 9.7116 9.7116 9.7643 9.7643 9.8492 9.8492 10.0633 10.0633 10.2956 10.2956 10.5042 10.5042 10.7664 10.7664 11.0091 11.0091 11.1081 11.1081 11.6188 11.6188 11.9183 11.9183 12.3638 12.3638 12.4125 12.4125 12.6232 12.6232 12.7292 12.7292 12.8631 12.8631 13.2490 13.2490 13.4538 13.4538 14.0117 14.0117 15.2996 15.2996 15.5601 15.5601 15.7195 15.7195 15.8164 15.8164 16.7363 16.7363 17.1936 17.1936 17.4527 17.4527 17.7294 17.7294 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 0.0000 0.0000 k = 0.1429 0.2474 0.1653 ( 5070 PWs) bands (ev): -46.9361 -46.9361 -46.9360 -46.9360 -21.3661 -21.3661 -21.3656 -21.3656 -13.8619 -13.8619 -13.8591 -13.8591 -13.6454 -13.6454 -13.6410 -13.6410 6.0907 6.0907 6.6916 6.6916 8.6756 8.6756 8.9296 8.9296 9.2578 9.2578 9.2863 9.2863 9.5036 9.5036 9.6965 9.6965 9.7819 9.7819 10.0333 10.0333 10.2927 10.2927 10.4357 10.4357 10.6671 10.6671 10.7624 10.7624 10.9442 10.9442 11.2378 11.2378 11.4253 11.4253 11.6287 11.6287 12.1012 12.1012 12.2814 12.2814 12.5188 12.5188 12.5369 12.5369 12.9638 12.9638 13.0908 13.0908 13.6857 13.6857 14.3302 14.3302 14.8051 14.8051 15.1042 15.1042 16.0217 16.0217 16.3795 16.3795 16.7266 16.7266 16.8707 16.8707 17.8958 17.8958 17.9558 17.9558 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 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5094 PWs) bands (ev): -46.9358 -46.9358 -46.9356 -46.9356 -21.3687 -21.3687 -21.3676 -21.3676 -13.8769 -13.8769 -13.8710 -13.8710 -13.6481 -13.6481 -13.6427 -13.6427 6.8553 6.8553 7.6602 7.6602 8.5243 8.5243 8.8776 8.8776 9.0225 9.0225 9.3368 9.3368 9.6918 9.6918 9.8268 9.8268 9.9930 9.9930 10.2036 10.2036 10.2673 10.2673 10.5548 10.5548 10.7486 10.7486 10.9031 10.9031 11.1606 11.1606 11.3259 11.3259 11.5439 11.5439 11.7876 11.7876 12.0138 12.0138 12.2182 12.2182 12.3535 12.3535 12.6039 12.6039 12.8336 12.8336 13.1416 13.1416 13.3309 13.3309 14.1054 14.1054 14.2675 14.2675 14.7513 14.7513 15.2884 15.2884 15.6983 15.6983 16.1045 16.1045 16.3918 16.3918 16.7135 16.7135 17.1070 17.1071 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1653 ( 5076 PWs) bands (ev): -46.9358 -46.9358 -46.9357 -46.9357 -21.3686 -21.3686 -21.3675 -21.3675 -13.8768 -13.8768 -13.8711 -13.8711 -13.6467 -13.6467 -13.6440 -13.6440 7.0699 7.0699 7.4849 7.4849 8.6113 8.6113 8.8264 8.8264 9.1581 9.1581 9.2504 9.2504 9.4922 9.4922 9.8449 9.8449 9.8993 9.8993 10.1036 10.1036 10.3663 10.3663 10.6170 10.6170 10.7383 10.7383 10.9426 10.9426 11.1506 11.1506 11.3727 11.3727 11.6247 11.6247 11.7636 11.7636 11.9840 11.9840 12.1976 12.1976 12.3659 12.3659 12.4698 12.4698 12.8942 12.8942 13.0580 13.0580 13.3483 13.3483 13.8861 13.8861 14.4009 14.4009 14.5659 14.5659 15.4220 15.4220 15.8067 15.8067 15.9460 15.9460 16.1813 16.1813 16.8193 16.8193 16.9989 16.9989 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5076 PWs) bands (ev): -46.9356 -46.9356 -46.9355 -46.9355 -21.3697 -21.3697 -21.3683 -21.3683 -13.8834 -13.8834 -13.8763 -13.8763 -13.6478 -13.6478 -13.6447 -13.6447 7.8370 7.8370 7.9701 7.9701 8.2025 8.2025 8.6613 8.6613 9.0062 9.0062 9.3875 9.3875 9.5507 9.5507 9.9474 9.9474 10.1013 10.1013 10.2639 10.2639 10.3413 10.3413 10.7621 10.7621 10.9202 10.9202 10.9683 10.9683 11.0567 11.0567 11.3184 11.3184 11.5686 11.5686 11.6613 11.6613 11.9283 11.9283 12.2269 12.2269 12.3767 12.3767 12.6461 12.6461 12.8210 12.8210 13.1465 13.1465 13.5118 13.5118 13.7071 13.7071 13.7636 13.7636 14.1721 14.1721 15.3580 15.3580 15.5677 15.5677 15.8121 15.8121 16.2187 16.2187 16.2938 16.2938 16.4993 16.4993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1653 ( 5092 PWs) bands (ev): -46.9356 -46.9356 -46.9356 -46.9356 -21.3697 -21.3697 -21.3684 -21.3684 -13.8834 -13.8834 -13.8764 -13.8764 -13.6472 -13.6472 -13.6456 -13.6456 7.9947 7.9947 8.0922 8.0922 8.2071 8.2071 8.6619 8.6619 9.0964 9.0964 9.3256 9.3256 9.3806 9.3806 9.9328 9.9328 9.9800 9.9800 10.0890 10.0890 10.4151 10.4151 10.5182 10.5182 10.7410 10.7410 10.9186 10.9186 11.2567 11.2567 11.3834 11.3834 11.6383 11.6383 11.7327 11.7327 12.0029 12.0029 12.2037 12.2037 12.3683 12.3683 12.4449 12.4449 12.7550 12.7550 12.8986 12.8986 13.6402 13.6402 13.6807 13.6807 14.3855 14.3855 14.4203 14.4203 15.2574 15.2574 15.3589 15.3589 15.6740 15.6740 15.8604 15.8604 16.1851 16.1851 16.4864 16.4864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5101 PWs) bands (ev): -46.9356 -46.9356 -46.9355 -46.9355 -21.3703 -21.3703 -21.3684 -21.3684 -13.8861 -13.8861 -13.8759 -13.8759 -13.6480 -13.6480 -13.6459 -13.6459 7.7919 7.7919 8.2193 8.2193 8.3541 8.3541 8.6769 8.6769 9.1902 9.1902 9.3683 9.3683 9.5984 9.5984 9.8183 9.8183 10.1153 10.1153 10.2593 10.2593 10.3748 10.3748 10.7562 10.7562 10.8197 10.8197 10.9357 10.9357 11.1456 11.1456 11.1842 11.1842 11.5245 11.5245 11.6652 11.6652 11.7391 11.7391 12.2639 12.2639 12.3793 12.3793 12.6948 12.6948 12.7887 12.7887 13.0199 13.0199 13.1824 13.1824 13.7566 13.7566 13.9152 13.9152 14.1816 14.1816 14.9633 14.9633 15.6527 15.6527 15.8314 15.8314 16.2364 16.2364 16.5018 16.5018 16.6957 16.6958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1653 ( 5085 PWs) bands (ev): -46.9356 -46.9356 -46.9355 -46.9355 -21.3702 -21.3702 -21.3683 -21.3683 -13.8861 -13.8861 -13.8759 -13.8759 -13.6475 -13.6475 -13.6464 -13.6464 7.9423 7.9423 8.2126 8.2126 8.4905 8.4905 8.8675 8.8675 9.0564 9.0564 9.2579 9.2579 9.4590 9.4590 9.8371 9.8371 10.0975 10.0975 10.1740 10.1740 10.3220 10.3220 10.4873 10.4873 10.7615 10.7615 10.8939 10.8939 11.2097 11.2097 11.3102 11.3102 11.5442 11.5442 11.6808 11.6808 11.9351 11.9351 12.1042 12.1042 12.3272 12.3272 12.4416 12.4416 12.8406 12.8406 12.9915 12.9915 13.0582 13.0582 13.3525 13.3525 14.4295 14.4295 15.0118 15.0118 15.1817 15.1817 15.4958 15.4958 15.7552 15.7552 15.9087 15.9087 16.0264 16.0264 16.6964 16.6964 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 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 14.6573 ev ! total energy = -521.26085909 Ry Harris-Foulkes estimate = -521.26085909 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -13.66905709 Ry hartree contribution = 64.03692592 Ry xc contribution = -183.53486831 Ry ewald contribution = -388.09371339 Ry smearing contrib. (-TS) = -0.00014623 Ry convergence has been achieved in 14 iterations Writing output data file HfAlPt2.save init_run : 1.86s CPU 2.01s WALL ( 1 calls) electrons : 56.12s CPU 59.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.33s CPU 1.36s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 45.31s CPU 45.91s WALL ( 14 calls) sum_band : 8.06s CPU 9.38s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 2.72s CPU 4.17s WALL ( 15 calls) mix_rho : 0.06s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 464 calls) cegterg : 42.68s CPU 43.18s WALL ( 224 calls) Called by sum_band: sum_band:bec : 2.05s CPU 2.05s WALL ( 224 calls) addusdens : 1.48s CPU 2.73s WALL ( 14 calls) Called by *egterg: h_psi : 23.30s CPU 23.67s WALL ( 943 calls) s_psi : 4.44s CPU 4.50s WALL ( 943 calls) g_psi : 0.08s CPU 0.06s WALL ( 703 calls) cdiaghg : 11.02s CPU 11.18s WALL ( 927 calls) cegterg:over : 1.82s CPU 1.80s WALL ( 703 calls) cegterg:upda : 1.39s CPU 1.36s WALL ( 703 calls) cegterg:last : 0.59s CPU 0.57s WALL ( 239 calls) cdiaghg:chol : 0.64s CPU 0.67s WALL ( 927 calls) cdiaghg:inve : 0.48s CPU 0.45s WALL ( 927 calls) cdiaghg:para : 0.82s CPU 0.84s WALL ( 1854 calls) Called by h_psi: h_psi:vloc : 16.53s CPU 16.87s WALL ( 943 calls) h_psi:vnl : 6.70s CPU 6.70s WALL ( 943 calls) add_vuspsi : 3.81s CPU 3.69s WALL ( 943 calls) General routines calbec : 3.94s CPU 4.07s WALL ( 1167 calls) fft : 0.27s CPU 0.27s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 17.74s CPU 18.13s WALL ( 254024 calls) interpolate : 0.06s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 7.64s CPU 7.70s WALL ( 254589 calls) PWSCF : 1m 1.90s CPU 1m 8.59s WALL This run was terminated on: 19:26:59 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=