Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:42 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 43 18 5 4339 1118 171 Max 44 19 6 4352 1142 182 Sum 1573 649 187 156353 40619 6393 bravais-lattice index = 14 lattice parameter (alat) = 7.2584 a.u. unit-cell volume = 1028.1056 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 44.0000 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)= 7.258438 celldm(2)= 1.000000 celldm(3)= 3.104400 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.104400 ) 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 0.322123 ) PseudoPot. # 1 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 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 ) ( -1.5521999 ) 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 ) ( 1.5521999 ) 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 ) ( -1.5521999 ) 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 ) ( -1.5521999 ) 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 ) ( 1.5521999 ) 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 ) ( 1.5521999 ) 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 ) ( 1.5521999 ) 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 ) ( -1.5521999 ) 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 ) ( 1.5521999 ) 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 ) ( 1.5521999 ) 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 ) ( -1.5521999 ) 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 ) ( -1.5521999 ) 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 0.1073745), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1073745), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1073745), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1073745), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1073745), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1073745), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1073745), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1073745), 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: 156353 G-vectors FFT dimensions: ( 50, 50, 150) Smooth grid: 40619 G-vectors FFT dimensions: ( 32, 32, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 318, 76) NL pseudopotentials 0.82 Mb ( 159, 340) Each V/rho on FFT grid 0.19 Mb ( 12500) Each G-vector array 0.03 Mb ( 4344) G-vector shells 0.02 Mb ( 2127) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 318, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.79 Mb ( 340, 2, 76) Arrays for rho mixing 1.53 Mb ( 12500, 8) Initial potential from superposition of free atoms starting charge 63.99600, renormalised to 64.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 35.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 8.6 secs total energy = -328.99716674 Ry Harris-Foulkes estimate = -329.61632865 Ry estimated scf accuracy < 0.91050674 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.9 total cpu time spent up to now is 13.5 secs total energy = -329.08605110 Ry Harris-Foulkes estimate = -329.86884908 Ry estimated scf accuracy < 1.72246469 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.6 total cpu time spent up to now is 17.4 secs total energy = -329.41177907 Ry Harris-Foulkes estimate = -329.44503907 Ry estimated scf accuracy < 0.06142436 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-05, avg # of iterations = 3.5 total cpu time spent up to now is 22.1 secs total energy = -329.43845877 Ry Harris-Foulkes estimate = -329.45197793 Ry estimated scf accuracy < 0.03456249 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 25.4 secs total energy = -329.44358767 Ry Harris-Foulkes estimate = -329.44405865 Ry estimated scf accuracy < 0.00109288 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 6.3 total cpu time spent up to now is 31.8 secs total energy = -329.44420157 Ry Harris-Foulkes estimate = -329.44425126 Ry estimated scf accuracy < 0.00010775 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 2.2 total cpu time spent up to now is 35.5 secs total energy = -329.44422922 Ry Harris-Foulkes estimate = -329.44422974 Ry estimated scf accuracy < 0.00000270 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 4.1 total cpu time spent up to now is 40.6 secs total energy = -329.44422978 Ry Harris-Foulkes estimate = -329.44423065 Ry estimated scf accuracy < 0.00000245 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-09, avg # of iterations = 1.1 total cpu time spent up to now is 43.5 secs total energy = -329.44422982 Ry Harris-Foulkes estimate = -329.44422998 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-10, avg # of iterations = 3.1 total cpu time spent up to now is 47.9 secs total energy = -329.44422997 Ry Harris-Foulkes estimate = -329.44422999 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 51.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5069 PWs) bands (ev): -0.1275 -0.1275 0.4581 0.4581 1.8800 1.8800 3.7773 3.7773 4.3079 4.3079 5.8769 5.8769 5.9786 5.9786 6.1984 6.1984 6.5386 6.5386 6.5404 6.5404 6.6170 6.6170 6.7781 6.7781 7.0696 7.0696 7.0762 7.0762 7.4503 7.4503 7.9576 7.9576 7.9819 7.9819 8.3870 8.3870 8.5258 8.5258 8.6284 8.6284 8.8704 8.8704 8.8950 8.8950 9.0529 9.0529 9.2874 9.2874 9.4962 9.4962 10.7123 10.7123 12.8006 12.8006 13.5059 13.5059 13.5493 13.5493 14.6609 14.6609 14.9057 14.9057 15.2740 15.2740 15.3927 15.3927 15.3945 15.3945 15.7375 15.7375 15.7655 15.7655 16.8185 16.8185 17.4096 17.4096 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 0.0136 0.0136 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1074 ( 5100 PWs) bands (ev): -0.0213 -0.0213 0.2541 0.2541 2.2686 2.2686 3.0689 3.0689 4.9754 4.9754 5.6243 5.6243 6.1290 6.1290 6.2577 6.2577 6.3920 6.3920 6.4116 6.4116 6.6287 6.6287 6.8237 6.8237 6.8899 6.8899 7.0185 7.0185 7.6478 7.6478 7.8611 7.8611 8.1459 8.1459 8.4306 8.4306 8.4421 8.4421 8.5552 8.5552 8.9026 8.9026 8.9964 8.9964 9.0292 9.0292 9.3325 9.3325 9.6789 9.6789 10.3977 10.3977 13.0803 13.0803 13.6517 13.6517 13.8189 13.8189 13.8516 13.8516 14.3284 14.3284 14.7011 14.7011 15.6586 15.6586 15.9393 15.9393 16.3908 16.3908 16.5894 16.5894 16.7071 16.7071 17.2549 17.2550 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 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 0.1650-0.0000 ( 5075 PWs) bands (ev): 0.1402 0.1402 0.6974 0.6974 2.1691 2.1691 4.0185 4.0185 4.3138 4.3138 5.2705 5.2705 6.1109 6.1109 6.2751 6.2751 6.4599 6.4599 6.5084 6.5084 6.8003 6.8003 6.8530 6.8530 7.0488 7.0488 7.1275 7.1275 7.5760 7.5760 7.8643 7.8643 8.0005 8.0005 8.3124 8.3124 8.4602 8.4602 8.6079 8.6079 8.7437 8.7437 9.0018 9.0018 9.0666 9.0666 9.3839 9.3839 9.4771 9.4771 10.3823 10.3823 12.4667 12.4667 12.9074 12.9074 13.5112 13.5112 13.7858 13.7858 13.9565 13.9565 14.7883 14.7883 14.8993 14.8993 15.0975 15.0975 15.2233 15.2233 15.7962 15.7962 16.8204 16.8204 16.9363 16.9363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0093 0.0093 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 0.1074 ( 5088 PWs) bands (ev): 0.2430 0.2430 0.5067 0.5067 2.5357 2.5357 3.2982 3.2982 4.9121 4.9121 5.2431 5.2431 6.0811 6.0811 6.1202 6.1202 6.4703 6.4703 6.5348 6.5348 6.8186 6.8186 6.8698 6.8698 6.9836 6.9836 7.0881 7.0881 7.6720 7.6720 7.8651 7.8651 8.0058 8.0058 8.2973 8.2973 8.4233 8.4233 8.4969 8.4969 8.8788 8.8788 8.9856 8.9856 9.0377 9.0377 9.2680 9.2680 9.7941 9.7941 10.3258 10.3258 12.4734 12.4734 12.9350 12.9350 13.2390 13.2390 13.7653 13.7653 13.9627 13.9627 14.3437 14.3437 14.8096 14.8096 15.3216 15.3216 15.9305 15.9305 16.0548 16.0548 16.5163 16.5163 16.8001 16.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5069 PWs) bands (ev): 0.8912 0.8912 1.3633 1.3633 2.9760 2.9760 4.3243 4.3243 4.4032 4.4032 4.5185 4.5185 5.8287 5.8287 6.2314 6.2314 6.4125 6.4125 6.5221 6.5221 6.8339 6.8339 6.9712 6.9712 7.1097 7.1097 7.2781 7.2781 7.6819 7.6819 7.8450 7.8450 8.1454 8.1454 8.3005 8.3005 8.3903 8.3903 8.6339 8.6339 8.7753 8.7753 9.0809 9.0809 9.1530 9.1530 9.3969 9.3969 9.5223 9.5223 10.0287 10.0287 11.1946 11.1946 11.6236 11.6236 11.8436 11.8436 12.2860 12.2860 12.8857 12.8857 13.7603 13.7603 14.0000 14.0000 14.5060 14.5060 15.0330 15.0330 15.7815 15.7815 16.3085 16.3085 16.4248 16.4264 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 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 0.1074 ( 5066 PWs) bands (ev): 0.9829 0.9829 1.2102 1.2102 3.2661 3.2661 3.8525 3.8525 4.5314 4.5314 4.5739 4.5739 5.9814 5.9814 6.2019 6.2019 6.4151 6.4151 6.4481 6.4481 6.8471 6.8471 6.9401 6.9401 7.1484 7.1484 7.3124 7.3124 7.6820 7.6820 7.8569 7.8569 8.1222 8.1222 8.2013 8.2013 8.3790 8.3790 8.5133 8.5133 8.7972 8.7972 9.0279 9.0279 9.1921 9.1921 9.3251 9.3251 9.8124 9.8124 10.2668 10.2668 11.0233 11.0233 11.6268 11.6268 11.9979 11.9979 12.3055 12.3055 12.5845 12.5845 13.0027 13.0027 14.6982 14.6982 14.8958 14.8958 15.1882 15.1882 15.7238 15.7238 15.8774 15.8774 16.1632 16.1632 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 0.0000 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 ( 5068 PWs) bands (ev): 1.8626 1.8626 2.2233 2.2233 3.7198 3.7198 3.9311 3.9311 4.0425 4.0425 4.4854 4.4854 5.5753 5.5753 5.8619 5.8619 6.2345 6.2345 6.3927 6.3927 7.0468 7.0468 7.0761 7.0761 7.2986 7.2986 7.4442 7.4442 7.7856 7.7856 8.0332 8.0332 8.2860 8.2860 8.6023 8.6023 8.6362 8.6362 8.8085 8.8085 9.0179 9.0179 9.2302 9.2302 9.3243 9.3243 9.4161 9.4161 9.6171 9.6171 9.6625 9.6625 9.9888 9.9888 10.4016 10.4016 10.5473 10.5473 10.8073 10.8073 11.5458 11.5458 12.8391 12.8391 13.2105 13.2105 14.5161 14.5161 15.0289 15.0289 15.4980 15.4980 15.7929 15.7929 15.8864 15.8864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1074 ( 5057 PWs) bands (ev): 1.9374 1.9374 2.1139 2.1139 3.7906 3.7906 3.8880 3.8880 4.1621 4.1621 4.3884 4.3884 5.6205 5.6205 5.7565 5.7565 6.2877 6.2877 6.3732 6.3732 7.0498 7.0498 7.0993 7.0993 7.2716 7.2716 7.3515 7.3515 8.0036 8.0036 8.0698 8.0698 8.2740 8.2740 8.4752 8.4752 8.6267 8.6267 8.6866 8.6866 9.0514 9.0514 9.1839 9.1839 9.3621 9.3621 9.4084 9.4084 9.5967 9.5967 9.7214 9.7214 9.9552 9.9552 10.2041 10.2041 10.9091 10.9091 11.2244 11.2244 11.3837 11.3837 12.0639 12.0639 13.9761 13.9761 14.5834 14.5834 14.6986 14.6986 15.0439 15.0439 15.9640 15.9640 16.0667 16.0667 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 0.0000 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 ( 5085 PWs) bands (ev): 0.6526 0.6526 1.1524 1.1524 2.7211 2.7211 4.3096 4.3096 4.3720 4.3720 4.7179 4.7179 6.0005 6.0005 6.1788 6.1788 6.3879 6.3879 6.6400 6.6400 6.7393 6.7393 7.0129 7.0129 7.0530 7.0530 7.2182 7.2182 7.5841 7.5841 7.8772 7.8772 8.1401 8.1401 8.3374 8.3374 8.4099 8.4099 8.4419 8.4419 8.8202 8.8202 9.0511 9.0511 9.1980 9.1980 9.4198 9.4198 9.4761 9.4761 9.9550 9.9550 11.4296 11.4296 12.2633 12.2633 12.4793 12.4793 12.8472 12.8472 13.0199 13.0199 13.3529 13.3529 14.4039 14.4039 15.0770 15.0770 15.2064 15.2064 15.4805 15.4805 15.7084 15.7084 16.9136 16.9136 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 0.9991 0.9991 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 0.1074 ( 5075 PWs) bands (ev): 0.7480 0.7480 0.9874 0.9874 3.0380 3.0380 3.6929 3.6929 4.7063 4.7063 4.7436 4.7436 6.0629 6.0629 6.1747 6.1747 6.4231 6.4231 6.5392 6.5392 6.7772 6.7772 6.9229 6.9229 7.1220 7.1220 7.2261 7.2261 7.7255 7.7255 7.8796 7.8796 8.0265 8.0265 8.1991 8.1991 8.3907 8.3907 8.4252 8.4252 8.7680 8.7680 9.0247 9.0247 9.1829 9.1829 9.2443 9.2443 9.8964 9.8964 10.2217 10.2217 11.5572 11.5572 11.8024 11.8024 12.2519 12.2519 12.6827 12.6827 13.2990 13.2990 13.5126 13.5126 14.3894 14.3894 14.4694 14.4694 15.3619 15.3619 15.9967 15.9967 16.2117 16.2117 16.5547 16.5547 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 0.0084 0.0084 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 ( 5060 PWs) bands (ev): 1.5599 1.5599 1.9509 1.9509 3.6693 3.6693 4.0503 4.0503 4.1956 4.1956 4.4294 4.4294 5.9945 5.9945 6.0446 6.0446 6.2686 6.2686 6.3609 6.3609 6.7918 6.7918 7.0632 7.0632 7.1914 7.1914 7.3603 7.3603 7.5997 7.5997 8.0359 8.0359 8.1039 8.1039 8.3664 8.3664 8.5915 8.5915 8.7259 8.7259 8.9540 8.9540 9.2084 9.2084 9.3320 9.3320 9.3835 9.3835 9.5760 9.5760 9.7209 9.7209 9.9672 9.9672 10.7529 10.7529 11.2423 11.2423 11.5255 11.5255 12.0979 12.0979 12.3588 12.3588 13.2663 13.2663 14.3554 14.3554 14.6996 14.6996 15.5197 15.5197 15.6445 15.6445 16.5993 16.5993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1074 ( 5056 PWs) bands (ev): 1.6396 1.6396 1.8304 1.8304 3.8715 3.8715 4.0847 4.0847 4.1518 4.1518 4.2615 4.2615 6.0040 6.0040 6.0365 6.0365 6.2800 6.2800 6.3320 6.3320 6.8534 6.8534 7.0038 7.0038 7.2431 7.2431 7.3648 7.3648 7.7228 7.7228 7.9302 7.9302 8.1288 8.1288 8.2905 8.2905 8.4954 8.4954 8.5682 8.5682 8.8825 8.8825 9.2111 9.2111 9.3293 9.3293 9.3822 9.3822 9.6784 9.6784 9.9777 9.9777 10.4202 10.4202 10.7342 10.7342 10.9532 10.9532 11.4622 11.4622 11.9172 11.9172 12.2499 12.2499 13.4225 13.4225 13.9058 13.9058 15.1445 15.1445 15.7420 15.7420 16.1798 16.1798 16.4077 16.4077 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 0.8639 0.8639 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 ( 5060 PWs) bands (ev): 2.2810 2.2810 2.5945 2.5945 3.4888 3.4888 3.6885 3.6885 4.3960 4.3960 4.5600 4.5600 5.4531 5.4531 5.9534 5.9534 6.1392 6.1392 6.4240 6.4240 6.9445 6.9445 7.1201 7.1201 7.2397 7.2397 7.5207 7.5207 7.9629 7.9629 8.1465 8.1465 8.3110 8.3110 8.4379 8.4379 8.5244 8.5244 8.7590 8.7590 8.8578 8.8578 9.0691 9.0691 9.2896 9.2896 9.4222 9.4222 9.5617 9.5617 9.7417 9.7417 9.9993 9.9993 10.1408 10.1408 10.2355 10.2355 10.5880 10.5880 11.8840 11.8840 12.0288 12.0288 12.5911 12.5911 13.8667 13.8667 14.7677 14.7677 15.4409 15.4409 16.0069 16.0069 16.4827 16.4827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1074 ( 5064 PWs) bands (ev): 2.3470 2.3470 2.5010 2.5010 3.5449 3.5449 3.6427 3.6427 4.4465 4.4465 4.5350 4.5350 5.5658 5.5658 5.8196 5.8196 6.1817 6.1817 6.3388 6.3388 6.9426 6.9426 7.0562 7.0562 7.3882 7.3882 7.5696 7.5696 8.0289 8.0289 8.1203 8.1203 8.2599 8.2599 8.4256 8.4256 8.5389 8.5389 8.6636 8.6636 8.8102 8.8102 9.1002 9.1002 9.2435 9.2435 9.3695 9.3695 9.5678 9.5678 9.6918 9.6918 9.8916 9.8916 10.0000 10.0000 10.6313 10.6313 11.0292 11.0292 11.5377 11.5377 11.8195 11.8195 12.9892 12.9892 13.5124 13.5124 14.9122 14.9122 15.1664 15.1664 16.0870 16.0870 16.7738 16.7738 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5050 PWs) bands (ev): 2.4692 2.4692 2.7517 2.7517 3.4309 3.4309 3.6476 3.6476 4.4852 4.4852 4.5646 4.5646 5.8431 5.8431 5.8985 5.8985 6.0339 6.0339 6.4560 6.4560 7.0364 7.0364 7.1249 7.1249 7.3139 7.3139 7.4329 7.4329 7.7909 7.7909 7.9077 7.9077 8.0517 8.0517 8.1576 8.1576 8.4976 8.4976 8.6576 8.6576 8.8255 8.8255 9.0225 9.0225 9.1579 9.1579 9.4026 9.4026 9.5298 9.5298 9.7913 9.7913 9.8306 9.8306 10.5702 10.5702 10.6686 10.6686 10.7931 10.7931 11.6979 11.6979 12.0640 12.0640 12.2776 12.2776 12.6438 12.6438 14.3545 14.3545 15.9086 15.9086 16.5188 16.5188 16.8584 16.8584 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 k = 0.2857 0.4949 0.1074 ( 5062 PWs) bands (ev): 2.5290 2.5290 2.6678 2.6678 3.4894 3.4894 3.5964 3.5964 4.4995 4.4995 4.5666 4.5666 5.8639 5.8639 5.8999 5.8999 6.1512 6.1512 6.4227 6.4227 6.8456 6.8456 6.9402 6.9402 7.4190 7.4190 7.5988 7.5988 7.8462 7.8462 7.9228 7.9228 8.0550 8.0550 8.3056 8.3056 8.4571 8.4571 8.4975 8.4975 8.8175 8.8175 8.9264 8.9264 9.0448 9.0448 9.2994 9.2994 9.5842 9.5842 9.7281 9.7281 10.3165 10.3165 10.3732 10.3732 10.7443 10.7443 11.1306 11.1306 11.4520 11.4520 11.5727 11.5727 12.5415 12.5415 12.7125 12.7125 14.7247 14.7247 15.5217 15.5217 16.1886 16.1886 16.5108 16.5108 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 the Fermi energy is 13.4477 ev ! total energy = -329.44422997 Ry Harris-Foulkes estimate = -329.44422998 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 34.31729488 Ry hartree contribution = 39.94622115 Ry xc contribution = -132.75753042 Ry ewald contribution = -270.95006376 Ry smearing contrib. (-TS) = -0.00015182 Ry convergence has been achieved in 11 iterations Writing output data file Si3Pt2.save init_run : 1.65s CPU 2.27s WALL ( 1 calls) electrons : 44.61s CPU 46.81s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.75s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 35.97s CPU 36.51s WALL ( 11 calls) sum_band : 6.48s CPU 7.23s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 2.09s CPU 3.04s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 368 calls) cegterg : 33.28s CPU 33.74s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.95s CPU 1.94s WALL ( 176 calls) addusdens : 1.08s CPU 1.81s WALL ( 11 calls) Called by *egterg: h_psi : 18.93s CPU 19.19s WALL ( 739 calls) s_psi : 3.12s CPU 3.18s WALL ( 739 calls) g_psi : 0.06s CPU 0.05s WALL ( 547 calls) cdiaghg : 8.79s CPU 8.82s WALL ( 723 calls) cegterg:over : 1.50s CPU 1.50s WALL ( 547 calls) cegterg:upda : 1.00s CPU 1.09s WALL ( 547 calls) cegterg:last : 0.35s CPU 0.37s WALL ( 179 calls) cdiaghg:chol : 0.50s CPU 0.53s WALL ( 723 calls) cdiaghg:inve : 0.35s CPU 0.36s WALL ( 723 calls) cdiaghg:para : 0.67s CPU 0.67s WALL ( 1446 calls) Called by h_psi: h_psi:vloc : 12.26s CPU 12.52s WALL ( 739 calls) h_psi:vnl : 6.60s CPU 6.60s WALL ( 739 calls) add_vuspsi : 3.76s CPU 3.67s WALL ( 739 calls) General routines calbec : 3.82s CPU 3.87s WALL ( 915 calls) fft : 0.34s CPU 0.30s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 12.59s CPU 12.72s WALL ( 195500 calls) interpolate : 0.07s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 5.92s CPU 6.03s WALL ( 195948 calls) PWSCF : 49.14s CPU 53.52s WALL This run was terminated on: 21: 7:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=