Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:46 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 38 16 4 1878 526 82 Max 39 17 5 1885 549 91 Sum 1389 593 177 67733 19273 3179 bravais-lattice index = 14 lattice parameter (alat) = 5.6692 a.u. unit-cell volume = 315.8220 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 5.669178 celldm(2)= 1.000000 celldm(3)= 1.733333 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.733333 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576923 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0098765 k( 5) = ( 0.0000000 0.1111111 0.1153846), wk = 0.0197531 k( 6) = ( 0.0000000 0.1111111 0.2307692), wk = 0.0197531 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0098765 k( 8) = ( 0.0000000 0.2222222 0.1153846), wk = 0.0197531 k( 9) = ( 0.0000000 0.2222222 0.2307692), wk = 0.0197531 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0098765 k( 11) = ( 0.0000000 0.3333333 0.1153846), wk = 0.0197531 k( 12) = ( 0.0000000 0.3333333 0.2307692), wk = 0.0197531 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0098765 k( 14) = ( 0.0000000 0.4444444 0.1153846), wk = 0.0197531 k( 15) = ( 0.0000000 0.4444444 0.2307692), wk = 0.0197531 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0098765 k( 17) = ( 0.1111111 0.1111111 0.1153846), wk = 0.0197531 k( 18) = ( 0.1111111 0.1111111 0.2307692), wk = 0.0197531 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0197531 k( 20) = ( 0.1111111 0.2222222 0.1153846), wk = 0.0395062 k( 21) = ( 0.1111111 0.2222222 0.2307692), wk = 0.0395062 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0197531 k( 23) = ( 0.1111111 0.3333333 0.1153846), wk = 0.0395062 k( 24) = ( 0.1111111 0.3333333 0.2307692), wk = 0.0395062 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0197531 k( 26) = ( 0.1111111 0.4444444 0.1153846), wk = 0.0395062 k( 27) = ( 0.1111111 0.4444444 0.2307692), wk = 0.0395062 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0098765 k( 29) = ( 0.2222222 0.2222222 0.1153846), wk = 0.0197531 k( 30) = ( 0.2222222 0.2222222 0.2307692), wk = 0.0197531 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0197531 k( 32) = ( 0.2222222 0.3333333 0.1153846), wk = 0.0395062 k( 33) = ( 0.2222222 0.3333333 0.2307692), wk = 0.0395062 k( 34) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0197531 k( 35) = ( 0.2222222 0.4444444 0.1153846), wk = 0.0395062 k( 36) = ( 0.2222222 0.4444444 0.2307692), wk = 0.0395062 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0098765 k( 38) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0197531 k( 39) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0197531 k( 40) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0197531 k( 41) = ( 0.3333333 0.4444444 0.1153846), wk = 0.0395062 k( 42) = ( 0.3333333 0.4444444 0.2307692), wk = 0.0395062 k( 43) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0098765 k( 44) = ( 0.4444444 0.4444444 0.1153846), wk = 0.0197531 k( 45) = ( 0.4444444 0.4444444 0.2307692), wk = 0.0197531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0098765 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0197531 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0197531 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0098765 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0197531 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0197531 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0098765 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0197531 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0197531 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0098765 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0197531 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0197531 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0098765 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0197531 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0197531 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0197531 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0395062 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0395062 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0197531 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0395062 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0395062 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0197531 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0395062 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0395062 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0098765 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0197531 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0197531 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0197531 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0395062 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0395062 k( 34) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0197531 k( 35) = ( 0.2222222 0.4444444 0.2000000), wk = 0.0395062 k( 36) = ( 0.2222222 0.4444444 0.4000000), wk = 0.0395062 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0098765 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0197531 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0197531 k( 40) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0197531 k( 41) = ( 0.3333333 0.4444444 0.2000000), wk = 0.0395062 k( 42) = ( 0.3333333 0.4444444 0.4000000), wk = 0.0395062 k( 43) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0098765 k( 44) = ( 0.4444444 0.4444444 0.2000000), wk = 0.0197531 k( 45) = ( 0.4444444 0.4444444 0.4000000), wk = 0.0197531 Dense grid: 67733 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 19273 G-vectors FFT dimensions: ( 27, 27, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 138, 32) NL pseudopotentials 0.05 Mb ( 69, 48) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1883) G-vector shells 0.01 Mb ( 904) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 138, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 48, 2, 32) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 23.99962, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 21.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 4.4 secs total energy = -291.13809405 Ry Harris-Foulkes estimate = -291.46275011 Ry estimated scf accuracy < 0.41090678 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.8 total cpu time spent up to now is 6.3 secs total energy = -291.00286663 Ry Harris-Foulkes estimate = -292.73091414 Ry estimated scf accuracy < 7.90929580 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.6 total cpu time spent up to now is 8.1 secs total energy = -291.41080038 Ry Harris-Foulkes estimate = -291.42840099 Ry estimated scf accuracy < 0.04546627 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.4 total cpu time spent up to now is 9.7 secs total energy = -291.40813294 Ry Harris-Foulkes estimate = -291.42136994 Ry estimated scf accuracy < 0.14861629 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11.0 secs total energy = -291.41111508 Ry Harris-Foulkes estimate = -291.42170616 Ry estimated scf accuracy < 0.14367193 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.3 secs total energy = -291.41669909 Ry Harris-Foulkes estimate = -291.41959459 Ry estimated scf accuracy < 0.05029161 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.5 secs total energy = -291.41839990 Ry Harris-Foulkes estimate = -291.41838203 Ry estimated scf accuracy < 0.00181599 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-06, avg # of iterations = 1.8 total cpu time spent up to now is 15.0 secs total energy = -291.41813047 Ry Harris-Foulkes estimate = -291.41844262 Ry estimated scf accuracy < 0.00352265 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 16.2 secs total energy = -291.41831749 Ry Harris-Foulkes estimate = -291.41841574 Ry estimated scf accuracy < 0.00259445 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 17.5 secs total energy = -291.41836362 Ry Harris-Foulkes estimate = -291.41836277 Ry estimated scf accuracy < 0.00007598 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 2.2 total cpu time spent up to now is 19.0 secs total energy = -291.41836245 Ry Harris-Foulkes estimate = -291.41837002 Ry estimated scf accuracy < 0.00017057 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 20.3 secs total energy = -291.41836634 Ry Harris-Foulkes estimate = -291.41836635 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.8 total cpu time spent up to now is 22.6 secs total energy = -291.41836654 Ry Harris-Foulkes estimate = -291.41836655 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 2.1 total cpu time spent up to now is 24.1 secs total energy = -291.41836654 Ry Harris-Foulkes estimate = -291.41836655 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 1.0 total cpu time spent up to now is 25.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -79.6336 -79.6336 -48.4387 -48.4387 -43.9976 -43.9976 -43.9354 -43.9354 -12.3197 -12.3197 0.8960 0.8960 0.9885 0.9885 2.0791 2.0791 2.7954 2.7954 3.0002 3.0002 3.2358 3.2358 3.3238 3.3238 3.4031 3.4031 3.4293 3.4293 10.3787 10.3787 14.2121 14.2121 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 0.3274 0.3274 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1154 ( 2400 PWs) bands (ev): -79.6336 -79.6336 -48.4387 -48.4387 -43.9976 -43.9976 -43.9354 -43.9354 -12.3170 -12.3170 0.7109 0.7109 0.9890 0.9890 1.9162 1.9162 2.8362 2.8362 2.9613 2.9613 3.2955 3.2955 3.4425 3.4425 3.5026 3.5026 3.7860 3.7860 9.5641 9.5641 15.1254 15.1254 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 0.0060 0.0060 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 0.2308 ( 2400 PWs) bands (ev): -79.6336 -79.6336 -48.4387 -48.4387 -43.9976 -43.9976 -43.9354 -43.9354 -12.3127 -12.3127 0.4539 0.4539 0.9896 0.9896 1.8292 1.8292 2.8004 2.8004 2.9071 2.9071 3.2793 3.2793 3.5096 3.5096 3.5826 3.5826 4.7183 4.7183 8.3638 8.3638 16.6131 16.6131 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 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.0000 ( 2410 PWs) bands (ev): -79.6330 -79.6330 -48.4409 -48.4409 -44.0027 -44.0027 -43.9362 -43.9362 -12.2894 -12.2894 0.9851 0.9851 1.1935 1.1935 2.0058 2.0058 2.7519 2.7519 2.9754 2.9754 2.9877 2.9877 3.2470 3.2470 3.4491 3.4491 3.6532 3.6532 10.5379 10.5379 14.4090 14.4090 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 0.1768 0.1768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.1154 ( 2402 PWs) bands (ev): -79.6330 -79.6330 -48.4409 -48.4409 -44.0027 -44.0027 -43.9362 -43.9362 -12.2871 -12.2871 0.8611 0.8611 1.1304 1.1304 1.9203 1.9203 2.8008 2.8008 2.9354 2.9354 3.0883 3.0883 3.2257 3.2257 3.4911 3.4911 4.0499 4.0499 9.7908 9.7908 15.2583 15.2583 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 0.5066 0.5066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.2308 ( 2401 PWs) bands (ev): -79.6330 -79.6330 -48.4409 -48.4409 -44.0027 -44.0027 -43.9363 -43.9363 -12.2832 -12.2832 0.6326 0.6326 1.1067 1.1067 1.8852 1.8852 2.7244 2.7244 2.8850 2.8850 3.1836 3.1836 3.2825 3.2825 3.5532 3.5532 4.7766 4.7766 8.7190 8.7190 16.5877 16.5877 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 0.9577 0.9577 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.0000 ( 2398 PWs) bands (ev): -79.6314 -79.6314 -48.4465 -48.4465 -44.0167 -44.0167 -43.9372 -43.9372 -12.2114 -12.2114 1.0738 1.0738 1.7208 1.7208 1.9372 1.9372 2.3762 2.3762 2.8789 2.8789 2.9884 2.9884 3.1786 3.1786 3.5031 3.5031 4.0140 4.0140 10.9398 10.9398 13.8889 13.8889 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 0.9702 0.9702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.1154 ( 2410 PWs) bands (ev): -79.6314 -79.6314 -48.4465 -48.4465 -44.0167 -44.0167 -43.9372 -43.9372 -12.2098 -12.2098 1.0274 1.0274 1.6306 1.6306 1.9557 1.9557 2.5127 2.5127 2.8028 2.8028 2.8754 2.8754 3.1015 3.1015 3.5245 3.5245 4.4073 4.4073 10.3830 10.3830 13.9415 13.9415 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2308 ( 2418 PWs) bands (ev): -79.6314 -79.6314 -48.4465 -48.4465 -44.0167 -44.0167 -43.9372 -43.9372 -12.2072 -12.2072 0.9422 0.9422 1.5377 1.5377 2.0368 2.0368 2.5140 2.5140 2.6920 2.6920 2.8655 2.8655 3.0679 3.0679 3.5589 3.5589 4.9345 4.9345 9.6192 9.6192 14.0097 14.0097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2382 PWs) bands (ev): -79.6296 -79.6296 -48.4529 -48.4529 -44.0337 -44.0337 -43.9370 -43.9370 -12.1200 -12.1200 1.1516 1.1516 1.5504 1.5504 1.8046 1.8046 2.6316 2.6316 2.8312 2.8312 3.0942 3.0942 3.2516 3.2516 3.5574 3.5574 4.7624 4.7624 11.2104 11.2104 11.4530 11.4530 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 0.9999 0.9999 0.1325 0.1325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1154 ( 2407 PWs) bands (ev): -79.6296 -79.6296 -48.4529 -48.4529 -44.0337 -44.0337 -43.9370 -43.9370 -12.1194 -12.1194 1.1471 1.1471 1.6315 1.6315 1.8916 1.8916 2.5942 2.5942 2.7609 2.7609 2.9497 2.9497 3.1070 3.1070 3.5607 3.5607 5.0606 5.0606 10.9749 10.9749 11.4237 11.4237 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2308 ( 2413 PWs) bands (ev): -79.6296 -79.6296 -48.4529 -48.4529 -44.0337 -44.0337 -43.9370 -43.9370 -12.1183 -12.1183 1.1495 1.1495 1.8597 1.8597 2.0739 2.0739 2.2556 2.2556 2.6702 2.6702 2.7370 2.7370 3.0760 3.0760 3.5678 3.5678 5.4224 5.4224 10.7465 10.7465 11.2914 11.2914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.0000 ( 2406 PWs) bands (ev): -79.6284 -79.6284 -48.4571 -48.4571 -44.0451 -44.0451 -43.9364 -43.9364 -12.0588 -12.0588 1.1578 1.1578 1.4118 1.4118 1.5788 1.5788 2.5342 2.5342 3.0128 3.0128 3.2584 3.2584 3.3807 3.3807 3.5922 3.5922 6.2365 6.2365 8.7893 8.7893 11.7410 11.7410 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 0.0849 0.0849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.1154 ( 2416 PWs) bands (ev): -79.6284 -79.6284 -48.4571 -48.4571 -44.0451 -44.0451 -43.9364 -43.9364 -12.0588 -12.0588 1.1998 1.1998 1.5123 1.5123 1.6346 1.6346 2.5388 2.5388 2.9153 2.9153 3.1170 3.1170 3.2408 3.2408 3.5840 3.5840 6.4464 6.4464 8.7392 8.7392 11.8027 11.8027 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 0.9997 0.9997 0.2531 0.2531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.2308 ( 2429 PWs) bands (ev): -79.6285 -79.6285 -48.4571 -48.4571 -44.0451 -44.0451 -43.9364 -43.9364 -12.0588 -12.0588 1.2573 1.2573 1.7301 1.7301 1.8166 1.8166 2.4624 2.4624 2.5780 2.5780 2.9259 2.9259 3.1493 3.1493 3.5716 3.5716 6.7001 6.7001 8.7482 8.7482 11.8540 11.8540 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111-0.0000 ( 2400 PWs) bands (ev): -79.6324 -79.6324 -48.4431 -48.4431 -44.0075 -44.0075 -43.9374 -43.9374 -12.2596 -12.2596 1.1951 1.1951 1.2675 1.2675 1.9701 1.9701 2.6853 2.6853 2.8793 2.8793 2.9829 2.9829 3.2188 3.2188 3.2720 3.2720 3.8719 3.8719 10.7113 10.7113 14.5988 14.5988 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 0.6294 0.6294 0.0329 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.1154 ( 2415 PWs) bands (ev): -79.6324 -79.6324 -48.4431 -48.4431 -44.0075 -44.0075 -43.9374 -43.9374 -12.2575 -12.2575 1.0757 1.0757 1.1989 1.1989 1.9351 1.9351 2.7509 2.7509 2.8607 2.8607 3.0120 3.0120 3.1641 3.1641 3.3508 3.3508 4.2175 4.2175 10.0207 10.0207 15.4064 15.4064 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 0.9896 0.9896 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2308 ( 2401 PWs) bands (ev): -79.6324 -79.6324 -48.4431 -48.4431 -44.0075 -44.0075 -43.9374 -43.9374 -12.2541 -12.2541 0.8292 0.8292 1.2014 1.2014 1.9353 1.9353 2.6989 2.6989 2.8023 2.8023 3.1058 3.1058 3.1683 3.1683 3.4431 3.4431 4.8281 4.8281 9.0511 9.0511 16.7388 16.7388 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 0.9999 0.9999 0.9858 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222-0.0000 ( 2399 PWs) bands (ev): -79.6308 -79.6308 -48.4486 -48.4486 -44.0207 -44.0207 -43.9390 -43.9390 -12.1828 -12.1828 1.2957 1.2957 1.7495 1.7495 1.9548 1.9548 2.3908 2.3908 2.7842 2.7842 2.8589 2.8589 3.2135 3.2135 3.2662 3.2662 4.2426 4.2426 11.1529 11.1529 14.1219 14.1219 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 0.7161 0.7161 0.0498 0.0498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.1154 ( 2409 PWs) bands (ev): -79.6308 -79.6308 -48.4486 -48.4486 -44.0207 -44.0207 -43.9390 -43.9390 -12.1814 -12.1814 1.2495 1.2495 1.6644 1.6644 1.9874 1.9874 2.4896 2.4896 2.7148 2.7148 2.8164 2.8164 3.0923 3.0923 3.3413 3.3413 4.5495 4.5495 10.6228 10.6228 14.1866 14.1866 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 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2308 ( 2412 PWs) bands (ev): -79.6308 -79.6308 -48.4486 -48.4486 -44.0207 -44.0207 -43.9390 -43.9390 -12.1791 -12.1791 1.1574 1.1574 1.5894 1.5894 2.0673 2.0673 2.5109 2.5109 2.6218 2.6218 2.8254 2.8254 2.9943 2.9943 3.4126 3.4126 4.9996 4.9996 9.9041 9.9041 14.2622 14.2622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333-0.0000 ( 2405 PWs) bands (ev): -79.6290 -79.6290 -48.4550 -48.4550 -44.0371 -44.0371 -43.9394 -43.9394 -12.0930 -12.0930 1.3676 1.3676 1.6033 1.6033 1.8601 1.8601 2.4549 2.4549 2.8112 2.8112 2.9807 2.9807 3.2779 3.2779 3.3369 3.3369 5.0238 5.0238 11.4364 11.4364 11.7187 11.7187 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 0.0216 0.0216 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.1154 ( 2408 PWs) bands (ev): -79.6290 -79.6290 -48.4550 -48.4550 -44.0371 -44.0371 -43.9394 -43.9394 -12.0924 -12.0924 1.3577 1.3577 1.6827 1.6827 1.9273 1.9273 2.4105 2.4105 2.7524 2.7524 2.8965 2.8965 3.1139 3.1139 3.3979 3.3979 5.2434 5.2434 11.2429 11.2429 11.6328 11.6328 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2308 ( 2424 PWs) bands (ev): -79.6290 -79.6290 -48.4550 -48.4550 -44.0371 -44.0371 -43.9394 -43.9394 -12.0914 -12.0914 1.3584 1.3584 1.8733 1.8733 2.0613 2.0613 2.1976 2.1976 2.6340 2.6340 2.7804 2.7804 3.0161 3.0161 3.4263 3.4263 5.5394 5.5394 10.9879 10.9879 11.5146 11.5146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 2420 PWs) bands (ev): -79.6278 -79.6278 -48.4592 -48.4592 -44.0482 -44.0482 -43.9390 -43.9390 -12.0328 -12.0328 1.3422 1.3422 1.4817 1.4817 1.6696 1.6696 2.3467 2.3467 2.9160 2.9160 3.2184 3.2184 3.3668 3.3668 3.3947 3.3947 6.5483 6.5483 8.9568 8.9568 12.0618 12.0618 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 0.6365 0.6365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.1154 ( 2419 PWs) bands (ev): -79.6278 -79.6278 -48.4592 -48.4592 -44.0482 -44.0482 -43.9390 -43.9390 -12.0327 -12.0327 1.3938 1.3938 1.5668 1.5668 1.6994 1.6994 2.3272 2.3272 2.8813 2.8813 3.0647 3.0647 3.2365 3.2365 3.4415 3.4415 6.6964 6.6964 8.9263 8.9263 12.0635 12.0635 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 0.3162 0.3162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.2308 ( 2429 PWs) bands (ev): -79.6278 -79.6278 -48.4592 -48.4592 -44.0482 -44.0482 -43.9391 -43.9391 -12.0326 -12.0326 1.4686 1.4686 1.7554 1.7554 1.8142 1.8142 2.1904 2.1904 2.7392 2.7392 2.9132 2.9132 3.1132 3.1132 3.4368 3.4368 6.8785 6.8785 8.9507 8.9507 12.0419 12.0419 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 2408 PWs) bands (ev): -79.6292 -79.6292 -48.4541 -48.4541 -44.0321 -44.0321 -43.9423 -43.9423 -12.1093 -12.1093 1.7278 1.7278 1.8172 1.8172 2.0311 2.0311 2.3451 2.3451 2.6297 2.6297 2.6725 2.6725 2.9326 2.9326 3.2688 3.2688 4.7254 4.7254 11.7072 11.7072 14.6417 14.6417 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 0.0413 0.0413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.1154 ( 2420 PWs) bands (ev): -79.6292 -79.6292 -48.4541 -48.4541 -44.0321 -44.0321 -43.9423 -43.9423 -12.1083 -12.1083 1.6574 1.6574 1.8121 1.8121 2.0666 2.0666 2.3752 2.3752 2.5446 2.5446 2.6677 2.6677 3.0475 3.0475 3.1570 3.1570 4.9284 4.9284 11.2525 11.2525 14.5968 14.5969 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 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2308 ( 2424 PWs) bands (ev): -79.6292 -79.6292 -48.4541 -48.4541 -44.0321 -44.0321 -43.9423 -43.9423 -12.1066 -12.1066 1.5458 1.5458 1.8172 1.8172 2.1178 2.1178 2.4280 2.4280 2.4654 2.4654 2.7180 2.7180 2.9097 2.9097 3.2011 3.2011 5.2421 5.2421 10.6494 10.6494 14.5095 14.5095 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 0.8621 0.8621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333-0.0000 ( 2415 PWs) bands (ev): -79.6274 -79.6274 -48.4604 -48.4604 -44.0468 -44.0468 -43.9441 -43.9441 -12.0234 -12.0234 1.7213 1.7213 1.8284 1.8284 1.9800 1.9800 2.2415 2.2415 2.5899 2.5899 2.8786 2.8786 2.9425 2.9425 3.2774 3.2774 5.6395 5.6395 12.0342 12.0342 12.4344 12.4344 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 0.0224 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.1154 ( 2428 PWs) bands (ev): -79.6274 -79.6274 -48.4604 -48.4604 -44.0468 -44.0468 -43.9442 -43.9442 -12.0228 -12.0228 1.6612 1.6612 1.9069 1.9069 2.0043 2.0043 2.2290 2.2290 2.5456 2.5456 2.8520 2.8520 3.0009 3.0009 3.2111 3.2111 5.7469 5.7469 11.9376 11.9376 12.1874 12.1874 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 0.7499 0.7499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.2308 ( 2421 PWs) bands (ev): -79.6274 -79.6274 -48.4604 -48.4604 -44.0468 -44.0468 -43.9442 -43.9442 -12.0219 -12.0219 1.6170 1.6170 1.9616 1.9616 2.0533 2.0533 2.1775 2.1775 2.6044 2.6044 2.8050 2.8050 2.9671 2.9671 3.1546 3.1546 5.9166 5.9166 11.6097 11.6097 12.0722 12.0722 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 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444-0.0000 ( 2430 PWs) bands (ev): -79.6263 -79.6263 -48.4645 -48.4645 -44.0571 -44.0571 -43.9446 -43.9446 -11.9659 -11.9659 1.6009 1.6009 1.7286 1.7286 1.8217 1.8217 2.1952 2.1952 2.6762 2.6762 2.9460 2.9460 3.1645 3.1645 3.3265 3.3265 7.2537 7.2537 9.4844 9.4844 12.9410 12.9410 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 0.9893 0.9893 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.1154 ( 2421 PWs) bands (ev): -79.6262 -79.6262 -48.4645 -48.4645 -44.0571 -44.0571 -43.9446 -43.9446 -11.9656 -11.9656 1.5822 1.5822 1.7547 1.7547 1.8568 1.8568 2.1954 2.1954 2.6953 2.6953 2.9141 2.9141 3.1426 3.1426 3.2951 3.2951 7.3005 7.3005 9.4832 9.4832 12.7475 12.7475 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 0.9978 0.9978 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.2308 ( 2418 PWs) bands (ev): -79.6262 -79.6262 -48.4645 -48.4645 -44.0571 -44.0571 -43.9446 -43.9446 -11.9652 -11.9652 1.5832 1.5832 1.7734 1.7734 1.8992 1.8992 2.1708 2.1708 2.7873 2.7873 2.9154 2.9154 3.0709 3.0709 3.1989 3.1989 7.3564 7.3564 9.5144 9.5144 12.5080 12.5080 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 0.8801 0.8801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2428 PWs) bands (ev): -79.6256 -79.6256 -48.4665 -48.4665 -44.0597 -44.0597 -43.9477 -43.9477 -11.9422 -11.9422 1.6271 1.6271 1.8683 1.8683 2.1268 2.1268 2.3292 2.3292 2.4049 2.4049 2.8641 2.8641 2.9548 2.9548 3.2176 3.2176 6.6271 6.6271 12.3008 12.3008 13.3747 13.3747 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 0.6499 0.6499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1154 ( 2431 PWs) bands (ev): -79.6256 -79.6256 -48.4665 -48.4665 -44.0597 -44.0597 -43.9477 -43.9477 -11.9417 -11.9417 1.5229 1.5229 1.8920 1.8920 2.0934 2.0934 2.2769 2.2769 2.6356 2.6356 2.8276 2.8276 2.9783 2.9783 3.1901 3.1901 6.6580 6.6580 12.2039 12.2039 12.9236 12.9236 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 0.9336 0.9336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2308 ( 2426 PWs) bands (ev): -79.6256 -79.6256 -48.4665 -48.4665 -44.0597 -44.0597 -43.9477 -43.9477 -11.9408 -11.9408 1.4220 1.4220 1.8427 1.8427 1.9767 1.9767 2.5390 2.5390 2.7491 2.7491 2.8370 2.8370 3.0145 3.0145 3.0713 3.0713 6.7143 6.7143 12.0457 12.0457 12.4397 12.4397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444-0.0000 ( 2433 PWs) bands (ev): -79.6245 -79.6245 -48.4706 -48.4706 -44.0689 -44.0689 -43.9491 -43.9491 -11.8879 -11.8879 1.4439 1.4439 1.8562 1.8562 1.9971 1.9971 2.3058 2.3058 2.4802 2.4802 2.8710 2.8710 3.1103 3.1103 3.3336 3.3336 8.1781 8.1781 10.3081 10.3081 14.1659 14.1659 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 0.9998 0.9998 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.1154 ( 2425 PWs) bands (ev): -79.6245 -79.6245 -48.4706 -48.4706 -44.0689 -44.0689 -43.9491 -43.9491 -11.8874 -11.8874 1.3624 1.3624 1.8056 1.8056 1.9209 1.9209 2.4160 2.4160 2.6192 2.6192 2.8836 2.8836 3.1244 3.1244 3.3227 3.3227 8.1647 8.1647 10.2804 10.2804 13.4997 13.4997 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 0.9994 0.9994 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.2308 ( 2418 PWs) bands (ev): -79.6245 -79.6245 -48.4706 -48.4706 -44.0689 -44.0689 -43.9491 -43.9491 -11.8866 -11.8866 1.2658 1.2658 1.7108 1.7108 1.8322 1.8322 2.6017 2.6017 2.8267 2.8267 2.9365 2.9365 3.0895 3.0895 3.2819 3.2819 8.1401 8.1401 10.2355 10.2355 13.0143 13.0143 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 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444-0.0000 ( 2420 PWs) bands (ev): -79.6233 -79.6233 -48.4746 -48.4746 -44.0775 -44.0775 -43.9511 -43.9511 -11.8359 -11.8359 1.2262 1.2262 1.9728 1.9728 2.1737 2.1737 2.2153 2.2153 2.2265 2.2265 2.9613 2.9613 3.0345 3.0345 3.6573 3.6573 9.4466 9.4466 10.7375 10.7375 12.6251 12.6251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.1154 ( 2421 PWs) bands (ev): -79.6233 -79.6233 -48.4746 -48.4746 -44.0775 -44.0775 -43.9511 -43.9511 -11.8352 -11.8352 1.1584 1.1584 1.7839 1.7839 1.9078 1.9078 2.4234 2.4234 2.5515 2.5515 2.9946 2.9946 3.0881 3.0881 3.6578 3.6578 9.3989 9.3989 10.6296 10.6296 12.7066 12.7066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.2308 ( 2424 PWs) bands (ev): -79.6233 -79.6233 -48.4746 -48.4746 -44.0775 -44.0775 -43.9511 -43.9511 -11.8342 -11.8342 1.0622 1.0622 1.6265 1.6265 1.7368 1.7368 2.6429 2.6429 2.7916 2.7916 3.0464 3.0464 3.1616 3.1616 3.6587 3.6587 9.3171 9.3171 10.4592 10.4592 13.0284 13.0284 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 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2260 ev ! total energy = -291.41836654 Ry Harris-Foulkes estimate = -291.41836654 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -182.50622948 Ry hartree contribution = 96.91985308 Ry xc contribution = -37.63747168 Ry ewald contribution = -168.19415515 Ry smearing contrib. (-TS) = -0.00036331 Ry convergence has been achieved in 15 iterations Writing output data file PdO.save init_run : 0.56s CPU 0.67s WALL ( 1 calls) electrons : 22.64s CPU 23.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.41s CPU 0.45s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.01s CPU 18.57s WALL ( 15 calls) sum_band : 3.98s CPU 4.04s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) newd : 0.53s CPU 0.56s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 1395 calls) cegterg : 17.40s CPU 17.80s WALL ( 675 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.73s WALL ( 675 calls) addusdens : 0.46s CPU 0.47s WALL ( 15 calls) Called by *egterg: h_psi : 11.26s CPU 11.66s WALL ( 2044 calls) s_psi : 0.32s CPU 0.32s WALL ( 2044 calls) g_psi : 0.02s CPU 0.02s WALL ( 1324 calls) cdiaghg : 4.93s CPU 4.93s WALL ( 1999 calls) cegterg:over : 0.35s CPU 0.40s WALL ( 1324 calls) cegterg:upda : 0.30s CPU 0.29s WALL ( 1324 calls) cegterg:last : 0.23s CPU 0.18s WALL ( 675 calls) cdiaghg:chol : 0.31s CPU 0.27s WALL ( 1999 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 1999 calls) cdiaghg:para : 0.33s CPU 0.33s WALL ( 3998 calls) Called by h_psi: h_psi:vloc : 10.58s CPU 10.90s WALL ( 2044 calls) h_psi:vnl : 0.68s CPU 0.75s WALL ( 2044 calls) add_vuspsi : 0.31s CPU 0.40s WALL ( 2044 calls) General routines calbec : 0.47s CPU 0.47s WALL ( 2719 calls) fft : 0.14s CPU 0.14s WALL ( 480 calls) ffts : 0.02s CPU 0.01s WALL ( 124 calls) fftw : 11.80s CPU 12.20s WALL ( 243608 calls) interpolate : 0.06s CPU 0.05s WALL ( 124 calls) Parallel routines fft_scatter : 5.48s CPU 5.69s WALL ( 244212 calls) PWSCF : 25.41s CPU 27.19s WALL This run was terminated on: 21: 2:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=