Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 6 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 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 127 70 20 2685 1086 174 Max 129 71 21 2686 1102 177 Sum 4615 2527 745 96685 39389 6313 bravais-lattice index = 14 lattice parameter (alat) = 14.4326 a.u. unit-cell volume = 996.0896 (a.u.)^3 number of atoms/cell = 14 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 = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.432593 celldm(2)= 1.000000 celldm(3)= 0.382591 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 0.382591 ) 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 2.613758 ) PseudoPot. # 1 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 PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1912955 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1912955 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1912955 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.1912955 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.1912955 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.1912955 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2904175), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.5808350), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.8712526), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 1.1616701), wk = 0.0138889 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2886751 0.2904175), wk = 0.0833333 k( 8) = ( 0.0000000 0.2886751 0.5808350), wk = 0.0833333 k( 9) = ( 0.0000000 0.2886751 0.8712526), wk = 0.0833333 k( 10) = ( 0.0000000 0.2886751 1.1616701), wk = 0.0833333 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5773503 0.2904175), wk = 0.0416667 k( 13) = ( 0.0000000 -0.5773503 0.5808350), wk = 0.0416667 k( 14) = ( 0.0000000 -0.5773503 0.8712526), wk = 0.0416667 k( 15) = ( 0.0000000 -0.5773503 1.1616701), wk = 0.0416667 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.4330127 0.2904175), wk = 0.0833333 k( 18) = ( 0.2500000 0.4330127 0.5808350), wk = 0.0833333 k( 19) = ( 0.2500000 0.4330127 0.8712526), wk = 0.0833333 k( 20) = ( 0.2500000 0.4330127 1.1616701), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0138889 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 0.1111111), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 0.2222222), wk = 0.0833333 k( 9) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 10) = ( 0.0000000 0.2500000 0.4444444), wk = 0.0833333 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0416667 k( 13) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0416667 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 15) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.2500000 0.1111111), wk = 0.0833333 k( 18) = ( 0.2500000 0.2500000 0.2222222), wk = 0.0833333 k( 19) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 0.2500000 0.4444444), wk = 0.0833333 Dense grid: 96685 G-vectors FFT dimensions: ( 90, 90, 32) Smooth grid: 39389 G-vectors FFT dimensions: ( 64, 64, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 272, 76) NL pseudopotentials 0.66 Mb ( 136, 316) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2686) G-vector shells 0.01 Mb ( 1134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 272, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.73 Mb ( 316, 2, 76) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.99664, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 39.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 9.2 secs total energy = -231.55003954 Ry Harris-Foulkes estimate = -234.33971036 Ry estimated scf accuracy < 4.04159241 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-03, avg # of iterations = 2.5 total cpu time spent up to now is 14.0 secs total energy = -232.65067721 Ry Harris-Foulkes estimate = -233.83201630 Ry estimated scf accuracy < 2.29460768 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 2.0 total cpu time spent up to now is 18.5 secs total energy = -233.09730493 Ry Harris-Foulkes estimate = -233.11583290 Ry estimated scf accuracy < 0.03709403 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-05, avg # of iterations = 6.8 total cpu time spent up to now is 25.5 secs total energy = -233.10962642 Ry Harris-Foulkes estimate = -233.11723955 Ry estimated scf accuracy < 0.01893211 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 29.7 secs total energy = -233.11285081 Ry Harris-Foulkes estimate = -233.11290643 Ry estimated scf accuracy < 0.00011917 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.86E-07, avg # of iterations = 5.7 total cpu time spent up to now is 36.5 secs total energy = -233.11290971 Ry Harris-Foulkes estimate = -233.11291813 Ry estimated scf accuracy < 0.00002102 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 40.8 secs total energy = -233.11291361 Ry Harris-Foulkes estimate = -233.11291391 Ry estimated scf accuracy < 0.00000148 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 45.2 secs total energy = -233.11291391 Ry Harris-Foulkes estimate = -233.11291391 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-11, avg # of iterations = 2.1 total cpu time spent up to now is 49.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4871 PWs) bands (ev): -10.8169 -10.8169 -10.0842 -10.0842 -7.9549 -7.9549 -7.9536 -7.9536 -7.4806 -7.4806 -7.4794 -7.4794 -7.4473 -7.4473 -5.8526 -5.8526 -0.5672 -0.5672 -0.5611 -0.5611 -0.4814 -0.4814 -0.4759 -0.4759 0.2793 0.2793 1.6844 1.6844 1.6870 1.6870 3.6915 3.6915 3.8332 3.8332 4.1282 4.1282 4.1348 4.1348 4.9929 4.9929 5.0244 5.0244 5.0547 5.0547 5.0547 5.0547 5.4890 5.4890 5.4891 5.4891 6.2946 6.2946 6.5850 6.5850 6.6482 6.6482 6.6511 6.6511 6.8003 6.8003 6.8088 6.8088 8.2260 8.2260 12.5749 12.5749 12.7139 12.7139 12.8686 12.8686 12.8740 12.8740 13.3277 13.3277 13.3316 13.3316 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 0.0000 0.2904 ( 4889 PWs) bands (ev): -10.7006 -10.7006 -10.0024 -10.0024 -7.8243 -7.8243 -7.8230 -7.8230 -7.3712 -7.3712 -7.3605 -7.3605 -7.3594 -7.3594 -5.8226 -5.8226 -0.5238 -0.5238 -0.5181 -0.5181 -0.4670 -0.4670 -0.4619 -0.4619 0.3569 0.3569 1.7792 1.7792 1.7816 1.7816 3.2456 3.2456 3.4783 3.4783 3.8351 3.8351 3.8386 3.8386 4.4206 4.4206 4.4210 4.4210 4.5661 4.5661 5.1835 5.1835 5.1877 5.1877 5.2593 5.2593 5.8161 5.8161 6.0122 6.0122 6.7385 6.7385 6.7418 6.7418 6.8113 6.8113 6.8193 6.8193 8.3143 8.3143 13.1864 13.1864 13.2286 13.2286 13.2352 13.2352 13.4858 13.4858 13.9862 13.9862 13.9909 13.9909 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 0.0000 0.5808 ( 4932 PWs) bands (ev): -10.3770 -10.3770 -9.7858 -9.7858 -7.4545 -7.4545 -7.4533 -7.4533 -7.1608 -7.1608 -7.0291 -7.0291 -7.0282 -7.0282 -5.7825 -5.7825 -0.5248 -0.5248 -0.5210 -0.5210 -0.4750 -0.4750 -0.4708 -0.4708 0.5416 0.5416 2.0392 2.0392 2.0409 2.0409 2.1142 2.1142 2.5828 2.5828 2.9346 2.9346 2.9355 2.9355 3.3269 3.3269 3.3281 3.3281 4.3732 4.3732 4.7271 4.7271 4.8275 4.8275 4.8352 4.8352 4.9000 4.9000 5.5355 5.5355 6.8055 6.8055 6.8092 6.8092 6.8471 6.8471 6.8532 6.8532 8.3287 8.3287 13.2760 13.2760 13.2838 13.2838 14.1198 14.1198 14.6160 14.6160 14.6164 14.6164 15.1812 15.1813 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 0.0000 0.8713 ( 4920 PWs) bands (ev): -9.9329 -9.9329 -9.5284 -9.5284 -6.9283 -6.9283 -6.9274 -6.9274 -6.8612 -6.8612 -6.5953 -6.5953 -6.5947 -6.5947 -5.8622 -5.8622 -0.8555 -0.8555 -0.8536 -0.8536 -0.6762 -0.6762 -0.6744 -0.6744 0.6947 0.6947 1.2922 1.2922 1.6047 1.6047 2.1711 2.1711 2.1744 2.1744 2.2719 2.2719 2.2729 2.2729 2.8057 2.8057 2.8083 2.8083 2.9566 2.9566 4.2246 4.2246 4.4435 4.4435 4.4519 4.4519 4.9068 4.9068 5.6681 5.6681 6.8166 6.8166 6.8200 6.8200 6.9084 6.9084 6.9117 6.9117 8.0189 8.0189 12.5515 12.5515 12.5565 12.5565 13.5300 13.5300 13.5302 13.5302 15.0054 15.0054 15.4213 15.4214 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 0.0000 1.1617 ( 4938 PWs) bands (ev): -9.5392 -9.5392 -9.3940 -9.3940 -6.5121 -6.5121 -6.4423 -6.4423 -6.4417 -6.4417 -6.3052 -6.3052 -6.3051 -6.3051 -6.1409 -6.1409 -1.2346 -1.2346 -1.2338 -1.2338 -1.1274 -1.1274 -1.1274 -1.1274 0.7774 0.7774 0.9887 0.9887 1.1622 1.1622 1.7889 1.7889 2.0219 2.0219 2.0255 2.0255 2.1452 2.1452 2.1473 2.1473 3.2335 3.2335 3.2383 3.2383 3.8743 3.8743 3.8815 3.8815 4.1488 4.1488 4.5190 4.5190 6.4462 6.4462 6.8516 6.8516 6.8537 6.8537 6.9172 6.9172 6.9174 6.9174 7.3313 7.3313 12.2205 12.2205 12.2241 12.2241 12.6025 12.6025 12.6046 12.6046 15.5341 15.5346 15.5425 15.6103 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 0.2887-0.0000 ( 4902 PWs) bands (ev): -10.7328 -10.7328 -10.1882 -10.1882 -8.2615 -8.2615 -8.1213 -8.1213 -7.4401 -7.4401 -7.1822 -7.1822 -7.0101 -7.0101 -6.0137 -6.0137 -1.4583 -1.4583 -1.1167 -1.1167 -0.4945 -0.4945 0.0007 0.0007 1.2264 1.2264 1.8447 1.8447 2.0545 2.0545 3.7370 3.7370 3.8823 3.8823 3.9324 3.9324 4.1245 4.1245 4.6988 4.6988 4.9678 4.9678 4.9883 4.9883 5.0405 5.0405 5.6027 5.6027 5.7451 5.7451 6.0982 6.0982 6.3156 6.3156 6.4452 6.4452 6.5246 6.5246 6.7453 6.7453 7.0193 7.0193 8.0438 8.0438 12.6743 12.6743 12.7365 12.7365 13.1224 13.1224 13.2226 13.2226 13.3600 13.3600 13.5262 13.5262 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 0.2887 0.2904 ( 4905 PWs) bands (ev): -10.6196 -10.6196 -10.1002 -10.1002 -8.1296 -8.1296 -7.9871 -7.9871 -7.3514 -7.3514 -7.0697 -7.0697 -6.9182 -6.9182 -5.9709 -5.9709 -1.3754 -1.3754 -1.0634 -1.0634 -0.4331 -0.4331 0.0071 0.0071 1.2158 1.2158 1.9190 1.9190 2.0726 2.0726 3.2850 3.2850 3.4170 3.4170 3.6442 3.6442 3.9497 3.9497 4.3105 4.3105 4.4370 4.4370 4.7203 4.7203 4.9835 4.9835 5.1907 5.1907 5.3640 5.3640 5.7481 5.7481 5.8479 5.8479 6.3619 6.3619 6.5244 6.5244 6.9180 6.9180 7.0836 7.0836 8.1036 8.1036 12.9738 12.9738 13.4336 13.4336 13.5877 13.5877 13.6484 13.6484 13.9427 13.9427 14.0773 14.0773 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 0.2887 0.5808 ( 4905 PWs) bands (ev): -10.3059 -10.3059 -9.8654 -9.8654 -7.7528 -7.7528 -7.6047 -7.6047 -7.1104 -7.1104 -6.7657 -6.7657 -6.6699 -6.6699 -5.8898 -5.8898 -1.1900 -1.1900 -0.9859 -0.9859 -0.3213 -0.3213 -0.0678 -0.0678 1.0779 1.0779 1.7433 1.7433 2.0809 2.0809 2.3084 2.3084 2.7435 2.7435 2.7779 2.7779 3.1271 3.1271 3.4204 3.4204 3.5165 3.5165 4.2070 4.2070 4.6664 4.6664 4.7323 4.7323 4.8680 4.8680 4.9639 4.9639 5.4612 5.4612 6.4441 6.4441 6.5831 6.5831 7.0518 7.0518 7.1562 7.1562 8.1186 8.1186 13.0461 13.0461 13.1700 13.1700 14.0156 14.0156 14.4730 14.4730 14.6760 14.6760 15.1132 15.1132 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 0.2887 0.8713 ( 4908 PWs) bands (ev): -9.8812 -9.8812 -9.5793 -9.5793 -7.2002 -7.2002 -7.0511 -7.0511 -6.7790 -6.7790 -6.4050 -6.4050 -6.3662 -6.3662 -5.9009 -5.9009 -1.1178 -1.1178 -1.0959 -1.0959 -0.4488 -0.4488 -0.4195 -0.4195 0.7940 0.7940 1.0307 1.0307 1.3290 1.3290 1.8886 1.8886 2.2461 2.2461 2.4091 2.4091 2.4741 2.4741 2.8266 2.8266 2.9629 2.9629 3.2743 3.2743 4.1140 4.1140 4.3529 4.3529 4.4122 4.4122 4.9589 4.9589 5.8045 5.8045 6.5675 6.5675 6.6532 6.6532 7.0833 7.0833 7.1598 7.1598 7.9035 7.9035 12.4877 12.4877 12.7161 12.7161 13.4293 13.4293 13.7620 13.7620 14.1711 14.1711 15.2515 15.2515 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 0.2887 1.1617 ( 4921 PWs) bands (ev): -9.5176 -9.5176 -9.4092 -9.4092 -6.6270 -6.6270 -6.5226 -6.5226 -6.4151 -6.4151 -6.2890 -6.2890 -6.2115 -6.2115 -6.0973 -6.0973 -1.2964 -1.2964 -1.1548 -1.1548 -1.0317 -1.0317 -0.8737 -0.8737 0.6753 0.6753 0.8319 0.8319 0.8992 0.8992 1.3416 1.3416 2.0117 2.0117 2.1329 2.1329 2.2368 2.2368 2.3136 2.3136 3.0722 3.0722 3.4774 3.4774 3.5951 3.5951 3.9612 3.9612 4.3657 4.3657 4.7171 4.7171 6.4239 6.4239 6.7144 6.7144 6.8173 6.8173 7.0011 7.0011 7.0901 7.0901 7.4193 7.4193 12.2279 12.2279 12.5584 12.5584 12.5918 12.5918 12.9499 12.9499 14.5008 14.5009 15.0194 15.0194 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 = 0.0000-0.5774 0.0000 ( 4922 PWs) bands (ev): -10.5871 -10.5871 -10.3553 -10.3553 -8.4236 -8.4236 -8.2226 -8.2226 -7.4223 -7.4223 -6.9098 -6.9098 -6.5568 -6.5568 -6.3410 -6.3410 -1.9394 -1.9394 -1.3556 -1.3556 -0.6059 -0.6059 0.1450 0.1450 1.9779 1.9779 2.0186 2.0186 2.7660 2.7660 3.1927 3.1927 3.4717 3.4717 4.1360 4.1360 4.3581 4.3581 4.6130 4.6130 4.9388 4.9388 5.0368 5.0368 5.0416 5.0416 5.2876 5.2876 5.7071 5.7071 5.8988 5.8988 6.3303 6.3303 6.3700 6.3700 6.4253 6.4253 6.6417 6.6417 7.2522 7.2522 7.7662 7.7662 12.5776 12.5776 13.0585 13.0585 13.1100 13.1100 13.4422 13.4422 13.7842 13.7842 14.1210 14.1210 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 = 0.0000-0.5774 0.2904 ( 4900 PWs) bands (ev): -10.4799 -10.4799 -10.2580 -10.2580 -8.2912 -8.2912 -8.0864 -8.0864 -7.3351 -7.3351 -6.8036 -6.8036 -6.4960 -6.4960 -6.2686 -6.2686 -1.8308 -1.8308 -1.2974 -1.2974 -0.5313 -0.5313 0.1537 0.1537 1.9437 1.9437 2.0360 2.0360 2.6073 2.6073 2.8470 2.8470 3.3277 3.3277 3.7829 3.7829 4.0117 4.0117 4.2401 4.2401 4.5211 4.5211 4.5453 4.5453 5.0382 5.0382 5.1837 5.1837 5.2288 5.2288 5.6248 5.6248 5.8291 5.8291 6.0847 6.0847 6.4448 6.4448 6.9016 6.9016 7.3447 7.3447 7.7944 7.7944 12.8493 12.8493 13.5555 13.5555 13.8189 13.8189 13.9209 13.9209 14.0969 14.0969 14.1551 14.1551 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 = 0.0000-0.5774 0.5808 ( 4902 PWs) bands (ev): -10.1855 -10.1855 -9.9953 -9.9953 -7.9097 -7.9097 -7.6969 -7.6969 -7.0959 -7.0959 -6.5210 -6.5210 -6.3511 -6.3511 -6.0963 -6.0963 -1.5472 -1.5472 -1.1978 -1.1978 -0.3665 -0.3665 0.0813 0.0813 1.5787 1.5787 1.7512 1.7512 1.8551 1.8551 2.3313 2.3313 2.6475 2.6475 3.0699 3.0699 3.3023 3.3023 3.5634 3.5634 3.7077 3.7077 4.0982 4.0982 4.4928 4.4928 4.4986 4.4986 4.7841 4.7841 4.9181 4.9181 5.8973 5.8973 5.9382 5.9382 6.5251 6.5251 7.1068 7.1068 7.4513 7.4513 7.7874 7.7874 12.7929 12.7929 12.9933 12.9933 13.9924 13.9924 14.3711 14.3711 14.9831 14.9831 15.0995 15.0999 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 = 0.0000-0.5774 0.8713 ( 4918 PWs) bands (ev): -9.7960 -9.7960 -9.6638 -9.6638 -7.3346 -7.3346 -7.1278 -7.1278 -6.7671 -6.7671 -6.2369 -6.2369 -6.1922 -6.1922 -5.9754 -5.9754 -1.2498 -1.2498 -1.2300 -1.2300 -0.3295 -0.3295 -0.3187 -0.3187 0.9154 0.9154 0.9206 0.9206 1.1381 1.1381 1.5626 1.5626 2.3544 2.3544 2.4067 2.4067 2.5493 2.5493 3.0336 3.0336 3.1895 3.1895 3.4173 3.4173 3.9432 3.9432 4.2191 4.2191 4.5341 4.5341 4.8436 4.8436 6.0666 6.0666 6.3343 6.3343 6.6126 6.6126 7.1678 7.1678 7.4611 7.4611 7.6319 7.6319 12.3468 12.3468 12.7608 12.7608 13.4237 13.4237 13.6991 13.6991 14.3850 14.3850 15.0087 15.0087 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 = 0.0000-0.5774 1.1617 ( 4928 PWs) bands (ev): -9.4841 -9.4841 -9.4361 -9.4361 -6.6935 -6.6935 -6.5798 -6.5798 -6.4186 -6.4186 -6.2819 -6.2819 -6.1179 -6.1179 -6.0864 -6.0864 -1.3281 -1.3281 -1.0230 -1.0230 -0.9151 -0.9151 -0.6140 -0.6140 0.4441 0.4441 0.5402 0.5402 0.9034 0.9034 0.9223 0.9223 2.0159 2.0159 2.1069 2.1069 2.5401 2.5401 2.6451 2.6451 2.8256 2.8256 3.0149 3.0149 3.8394 3.8394 3.9491 3.9491 4.6109 4.6109 4.8252 4.8252 6.4252 6.4252 6.6478 6.6478 6.8261 6.8261 7.0683 7.0683 7.3307 7.3307 7.3477 7.3477 12.1822 12.1823 12.5441 12.5441 13.1458 13.1458 13.6064 13.6064 13.9338 13.9338 14.0419 14.0419 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330-0.0000 ( 4911 PWs) bands (ev): -10.5906 -10.5906 -10.3492 -10.3492 -8.5396 -8.5396 -7.9786 -7.9786 -7.6196 -7.6196 -6.7320 -6.7320 -6.7223 -6.7223 -6.2823 -6.2823 -2.0148 -2.0148 -1.1521 -1.1521 -0.7736 -0.7736 0.1576 0.1576 2.0702 2.0702 2.1647 2.1647 2.4737 2.4737 3.2434 3.2434 3.4631 3.4631 4.1142 4.1142 4.4442 4.4442 4.5518 4.5518 4.7196 4.7196 5.0392 5.0392 5.2868 5.2868 5.5651 5.5651 5.7111 5.7111 5.8387 5.8387 5.9439 5.9439 6.3566 6.3566 6.4407 6.4407 6.8806 6.8806 7.2074 7.2074 7.7269 7.7269 12.7765 12.7765 12.9757 12.9757 13.0690 13.0690 13.6063 13.6064 13.6185 13.6185 13.9281 13.9281 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 = 0.2500 0.4330 0.2904 ( 4902 PWs) bands (ev): -10.4831 -10.4831 -10.2527 -10.2527 -8.3989 -8.3989 -7.8559 -7.8559 -7.5165 -7.5165 -6.6515 -6.6515 -6.6379 -6.6379 -6.2188 -6.2188 -1.9074 -1.9074 -1.0893 -1.0893 -0.7098 -0.7098 0.1779 0.1779 1.9866 1.9866 2.2002 2.2002 2.3694 2.3694 2.9486 2.9486 3.2668 3.2668 3.7136 3.7136 4.0375 4.0375 4.2497 4.2497 4.3865 4.3865 4.7771 4.7771 4.9567 4.9567 5.1542 5.1542 5.3371 5.3371 5.5696 5.5696 5.8595 5.8595 6.1913 6.1913 6.2643 6.2643 7.0252 7.0252 7.2827 7.2827 7.7725 7.7725 12.9214 12.9214 13.5413 13.5413 13.7062 13.7062 13.9837 13.9837 14.0840 14.0840 14.1598 14.1598 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 = 0.2500 0.4330 0.5808 ( 4903 PWs) bands (ev): -10.1878 -10.1878 -9.9918 -9.9918 -7.9929 -7.9929 -7.5087 -7.5087 -7.2327 -7.2327 -6.4421 -6.4421 -6.4242 -6.4242 -6.0698 -6.0698 -1.6304 -1.6304 -0.9760 -0.9760 -0.5928 -0.5928 0.1544 0.1544 1.5635 1.5635 1.7376 1.7376 2.0522 2.0522 2.2485 2.2485 2.5818 2.5818 2.9311 2.9311 3.4250 3.4250 3.5603 3.5603 3.7138 3.7138 4.1309 4.1309 4.4409 4.4409 4.5846 4.5846 4.7653 4.7653 4.8439 4.8439 5.7822 5.7822 6.2572 6.2572 6.3478 6.3478 7.1751 7.1751 7.3711 7.3711 7.8003 7.8003 12.7291 12.7291 13.2188 13.2188 13.6983 13.6983 14.5969 14.5969 14.7537 14.7537 15.1023 15.1023 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 = 0.2500 0.4330 0.8713 ( 4917 PWs) bands (ev): -9.7971 -9.7971 -9.6624 -9.6624 -7.3796 -7.3796 -7.0129 -7.0129 -6.8463 -6.8463 -6.2179 -6.2179 -6.2080 -6.2080 -5.9698 -5.9698 -1.3387 -1.3387 -1.0318 -1.0318 -0.6731 -0.6731 -0.1029 -0.1029 0.9277 0.9277 1.0278 1.0278 1.1834 1.1834 1.5292 1.5292 1.9180 1.9180 2.4831 2.4831 2.8060 2.8060 2.9880 2.9880 3.2139 3.2139 3.5512 3.5512 3.9415 3.9415 4.1012 4.1012 4.5231 4.5231 4.8309 4.8309 6.0701 6.0701 6.4033 6.4033 6.5687 6.5687 7.2111 7.2111 7.3561 7.3561 7.6795 7.6795 12.5655 12.5655 12.6368 12.6368 13.2422 13.2422 13.9824 13.9824 14.1682 14.1682 14.8541 14.8542 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 = 0.2500 0.4330 1.1617 ( 4920 PWs) bands (ev): -9.4843 -9.4843 -9.4359 -9.4359 -6.6946 -6.6946 -6.5486 -6.5486 -6.4869 -6.4869 -6.1853 -6.1853 -6.1732 -6.1732 -6.0896 -6.0896 -1.2068 -1.2068 -1.1466 -1.1466 -0.9598 -0.9598 -0.6137 -0.6137 0.4725 0.4725 0.6112 0.6112 0.8959 0.8959 1.0631 1.0631 1.6670 1.6670 2.0020 2.0020 2.5837 2.5837 2.6354 2.6354 3.0162 3.0162 3.3570 3.3570 3.6340 3.6340 3.8124 3.8124 4.6456 4.6456 4.8226 4.8226 6.4725 6.4725 6.6085 6.6085 6.8691 6.8691 7.0903 7.0903 7.2259 7.2259 7.3790 7.3790 12.3823 12.3823 12.5559 12.5559 12.9993 12.9993 13.3911 13.3911 13.9042 13.9042 14.3247 14.3247 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 the Fermi energy is 9.0171 ev ! total energy = -233.11291392 Ry Harris-Foulkes estimate = -233.11291392 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.85930339 Ry hartree contribution = 56.95647360 Ry xc contribution = -85.08246779 Ry ewald contribution = -171.12761634 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Si3N4.save init_run : 1.99s CPU 2.06s WALL ( 1 calls) electrons : 45.82s CPU 46.42s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 1.70s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.92s CPU 39.42s WALL ( 9 calls) sum_band : 5.97s CPU 6.03s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 0.90s CPU 0.92s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 380 calls) cegterg : 37.10s CPU 37.53s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.34s WALL ( 180 calls) addusdens : 0.38s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 24.03s CPU 24.37s WALL ( 782 calls) s_psi : 2.37s CPU 2.43s WALL ( 782 calls) g_psi : 0.04s CPU 0.04s WALL ( 582 calls) cdiaghg : 8.73s CPU 8.85s WALL ( 762 calls) cegterg:over : 1.33s CPU 1.33s WALL ( 582 calls) cegterg:upda : 0.95s CPU 0.93s WALL ( 582 calls) cegterg:last : 0.31s CPU 0.32s WALL ( 180 calls) cdiaghg:chol : 0.51s CPU 0.53s WALL ( 762 calls) cdiaghg:inve : 0.39s CPU 0.36s WALL ( 762 calls) cdiaghg:para : 0.62s CPU 0.66s WALL ( 1524 calls) Called by h_psi: h_psi:vloc : 18.64s CPU 18.89s WALL ( 782 calls) h_psi:vnl : 5.31s CPU 5.40s WALL ( 782 calls) add_vuspsi : 2.83s CPU 2.85s WALL ( 782 calls) General routines calbec : 3.33s CPU 3.39s WALL ( 962 calls) fft : 0.09s CPU 0.11s WALL ( 294 calls) ffts : 0.03s CPU 0.02s WALL ( 76 calls) fftw : 20.23s CPU 20.53s WALL ( 194440 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 7.06s CPU 7.11s WALL ( 194810 calls) PWSCF : 50.37s CPU 52.12s WALL This run was terminated on: 20:54:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=