Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 4:39 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 141 77 22 3130 1261 201 Max 143 78 23 3132 1278 203 Sum 5125 2791 823 112725 45751 7267 bravais-lattice index = 14 lattice parameter (alat) = 15.1896 a.u. unit-cell volume = 1160.7188 (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)= 15.189617 celldm(2)= 1.000000 celldm(3)= 0.382433 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 0.382433 ) 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 2.614834 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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 Ge 4.00 72.64000 Ge( 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 ) ( -0.1912167 ) 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 ) ( -0.1912167 ) 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 ) ( -0.1912167 ) 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 ) ( 0.1912167 ) 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 ) ( 0.1912167 ) 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 ) ( 0.1912167 ) 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 0.2905371), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.5810742), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 0.8716114), wk = 0.0138889 k( 5) = ( 0.0000000 0.0000000 1.1621485), wk = 0.0138889 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2886751 0.2905371), wk = 0.0833333 k( 8) = ( 0.0000000 0.2886751 0.5810742), wk = 0.0833333 k( 9) = ( 0.0000000 0.2886751 0.8716114), wk = 0.0833333 k( 10) = ( 0.0000000 0.2886751 1.1621485), wk = 0.0833333 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5773503 0.2905371), wk = 0.0416667 k( 13) = ( 0.0000000 -0.5773503 0.5810742), wk = 0.0416667 k( 14) = ( 0.0000000 -0.5773503 0.8716114), wk = 0.0416667 k( 15) = ( 0.0000000 -0.5773503 1.1621485), wk = 0.0416667 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.4330127 0.2905371), wk = 0.0833333 k( 18) = ( 0.2500000 0.4330127 0.5810742), wk = 0.0833333 k( 19) = ( 0.2500000 0.4330127 0.8716114), wk = 0.0833333 k( 20) = ( 0.2500000 0.4330127 1.1621485), 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: 112725 G-vectors FFT dimensions: ( 90, 90, 36) Smooth grid: 45751 G-vectors FFT dimensions: ( 72, 72, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 324, 76) NL pseudopotentials 0.48 Mb ( 162, 196) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3131) G-vector shells 0.01 Mb ( 1443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 324, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 196, 2, 76) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 63.99574, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 23.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -232.47644075 Ry Harris-Foulkes estimate = -235.45865399 Ry estimated scf accuracy < 4.12337557 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.8 secs total energy = -233.60680218 Ry Harris-Foulkes estimate = -235.28475617 Ry estimated scf accuracy < 3.41543107 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.8 secs total energy = -234.25301327 Ry Harris-Foulkes estimate = -234.26865149 Ry estimated scf accuracy < 0.03085538 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-05, avg # of iterations = 5.2 total cpu time spent up to now is 21.9 secs total energy = -234.26231172 Ry Harris-Foulkes estimate = -234.27295830 Ry estimated scf accuracy < 0.02786896 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 2.0 total cpu time spent up to now is 25.6 secs total energy = -234.26680382 Ry Harris-Foulkes estimate = -234.26744375 Ry estimated scf accuracy < 0.00136639 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 5.3 total cpu time spent up to now is 31.2 secs total energy = -234.26704442 Ry Harris-Foulkes estimate = -234.26706812 Ry estimated scf accuracy < 0.00005445 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 35.2 secs total energy = -234.26705717 Ry Harris-Foulkes estimate = -234.26705628 Ry estimated scf accuracy < 0.00000105 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 39.3 secs total energy = -234.26705739 Ry Harris-Foulkes estimate = -234.26705742 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 42.6 secs total energy = -234.26705739 Ry Harris-Foulkes estimate = -234.26705739 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 2.2 total cpu time spent up to now is 46.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5683 PWs) bands (ev): -10.9288 -10.9288 -9.6537 -9.6537 -9.6479 -9.6479 -8.8584 -8.8584 -8.8525 -8.8525 -8.8058 -8.8058 -7.2572 -7.2572 -7.2550 -7.2550 -1.4554 -1.4554 -1.4427 -1.4427 -1.1328 -1.1328 -0.3672 -0.3672 -0.3196 -0.3196 1.6935 1.6935 1.7259 1.7259 2.4291 2.4291 2.4469 2.4469 3.1485 3.1485 3.1495 3.1495 3.1756 3.1756 3.2267 3.2267 3.8074 3.8074 3.8095 3.8095 4.2856 4.2856 4.2886 4.2886 5.9353 5.9353 5.9501 5.9501 5.9501 5.9501 5.9545 5.9545 6.3995 6.3995 6.7803 6.7803 7.0210 7.0210 9.2710 9.2710 10.4202 10.4202 10.4873 10.4873 10.4972 10.4972 10.7529 10.7529 10.7766 10.7766 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 0.2905 ( 5671 PWs) bands (ev): -10.7898 -10.7898 -9.5226 -9.5226 -9.5170 -9.5170 -8.7426 -8.7426 -8.7368 -8.7368 -8.7067 -8.7067 -7.2404 -7.2404 -7.2119 -7.2119 -1.4718 -1.4718 -1.4608 -1.4608 -1.0671 -1.0671 -0.3927 -0.3927 -0.3509 -0.3509 1.7026 1.7026 1.7301 1.7301 1.7771 1.7771 2.4254 2.4254 2.6415 2.6415 2.6465 2.6465 2.7150 2.7150 2.7255 2.7255 3.6314 3.6314 3.7416 3.7416 3.7684 3.7684 4.1223 4.1223 5.8709 5.8709 5.8849 5.8849 5.9548 5.9548 5.9613 5.9613 6.1726 6.1726 6.4137 6.4137 6.9393 6.9393 9.9357 9.9357 11.0572 11.0572 11.0676 11.0676 11.3712 11.3712 11.5647 11.5647 11.5899 11.5899 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 0.5811 ( 5718 PWs) bands (ev): -10.3840 -10.3840 -9.1466 -9.1466 -9.1413 -9.1413 -8.4385 -8.4385 -8.4228 -8.4228 -8.4185 -8.4185 -7.2396 -7.2396 -7.1112 -7.1112 -1.6957 -1.6957 -1.6903 -1.6903 -0.9448 -0.9448 -0.7075 -0.7075 -0.6875 -0.6875 0.6252 0.6252 1.4042 1.4042 1.4205 1.4205 1.7358 1.7358 1.8638 1.8638 1.8995 1.8995 2.3101 2.3101 2.3193 2.3193 2.8238 2.8238 3.6976 3.6976 3.7598 3.7598 3.8348 3.8348 5.5047 5.5047 5.6909 5.6909 5.7011 5.7011 5.8476 5.8476 5.8735 5.8735 5.8818 5.8818 6.8288 6.8288 11.0546 11.0546 11.6580 11.6580 11.6632 11.6632 12.8972 12.8972 13.1472 13.1472 13.2137 13.2137 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 0.8716 ( 5724 PWs) bands (ev): -9.7505 -9.7505 -8.5922 -8.5922 -8.5879 -8.5879 -8.1321 -8.1321 -8.0158 -8.0158 -8.0122 -8.0122 -7.3451 -7.3451 -7.0373 -7.0373 -2.3327 -2.3327 -2.3324 -2.3324 -1.6229 -1.6229 -1.6205 -1.6205 -1.0747 -1.0747 0.1807 0.1807 0.4203 0.4203 1.3220 1.3220 1.3298 1.3298 1.6883 1.6883 1.7447 1.7447 2.0277 2.0277 2.4927 2.4927 2.5053 2.5053 3.4606 3.4606 3.5232 3.5232 4.0550 4.0550 4.8119 4.8119 5.4284 5.4284 5.5509 5.5509 5.5559 5.5559 5.7042 5.7042 5.7117 5.7117 6.5585 6.5585 11.3246 11.3246 11.3437 11.3437 12.0786 12.0786 12.4382 12.4382 12.4574 12.4574 13.0590 13.0590 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 1.1621 ( 5706 PWs) bands (ev): -8.9819 -8.9819 -8.2882 -8.2882 -8.0322 -8.0322 -8.0298 -8.0298 -7.7898 -7.7898 -7.7891 -7.7891 -7.3065 -7.3065 -7.0985 -7.0985 -2.8285 -2.8285 -2.8284 -2.8284 -2.5517 -2.5517 -2.5506 -2.5506 -1.1462 -1.1462 -0.6295 -0.6295 0.5212 0.5212 1.1748 1.1748 1.7046 1.7046 1.7325 1.7325 1.8654 1.8654 1.9285 1.9285 2.6498 2.6498 2.6611 2.6611 2.9482 2.9482 3.0042 3.0042 4.3219 4.3219 4.4258 4.4258 5.4684 5.4684 5.5346 5.5346 5.5353 5.5353 5.5703 5.5703 5.5744 5.5744 6.0281 6.0281 11.1184 11.1184 11.1418 11.1418 11.5115 11.5115 11.5354 11.5354 12.8515 12.8515 13.0314 13.0314 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 ( 5716 PWs) bands (ev): -10.8046 -10.8046 -9.9263 -9.9263 -9.7262 -9.7262 -9.2372 -9.2372 -8.6856 -8.6856 -8.1904 -8.1904 -7.3159 -7.3159 -7.2484 -7.2484 -2.4123 -2.4123 -1.7424 -1.7424 -0.8855 -0.8855 0.0885 0.0885 0.4035 0.4035 1.7377 1.7377 1.8427 1.8427 2.5121 2.5121 2.5659 2.5659 3.0257 3.0257 3.1120 3.1120 3.2012 3.2012 3.3233 3.3233 3.7663 3.7663 3.8798 3.8798 4.2357 4.2357 4.3303 4.3303 5.2959 5.2959 5.5293 5.5293 5.7888 5.7888 5.8714 5.8714 6.3736 6.3736 6.8279 6.8279 7.0042 7.0042 9.8112 9.8112 10.4415 10.4415 10.5246 10.5246 10.6908 10.6908 10.8567 10.8567 10.9462 10.9462 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 0.2905 ( 5701 PWs) bands (ev): -10.6667 -10.6667 -9.7935 -9.7935 -9.5937 -9.5937 -9.1241 -9.1241 -8.5737 -8.5737 -8.0911 -8.0911 -7.2956 -7.2956 -7.2078 -7.2078 -2.3569 -2.3569 -1.7443 -1.7443 -0.8526 -0.8526 0.0205 0.0205 0.3518 0.3518 1.5856 1.5856 1.7641 1.7641 2.0211 2.0211 2.3477 2.3477 2.5421 2.5421 2.5696 2.5696 2.8181 2.8181 2.9696 2.9696 3.5243 3.5243 3.7400 3.7400 3.9101 3.9101 4.1341 4.1341 5.3312 5.3312 5.5697 5.5697 5.7460 5.7460 5.8830 5.8830 6.2465 6.2465 6.5328 6.5328 6.8421 6.8421 10.3367 10.3367 11.0405 11.0405 11.3387 11.3387 11.4607 11.4607 11.6201 11.6201 11.6792 11.6792 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 0.5811 ( 5720 PWs) bands (ev): -10.2648 -10.2648 -9.4110 -9.4110 -9.2129 -9.2129 -8.8092 -8.8092 -8.2701 -8.2701 -7.8262 -7.8262 -7.2850 -7.2850 -7.1159 -7.1159 -2.2955 -2.2955 -1.9070 -1.9070 -0.9109 -0.9109 -0.4528 -0.4528 -0.0930 -0.0930 0.5878 0.5878 1.1747 1.1747 1.2988 1.2988 1.6898 1.6898 1.9969 1.9969 2.0931 2.0931 2.2735 2.2735 2.4714 2.4714 2.9089 2.9089 3.6797 3.6797 3.8085 3.8085 4.0492 4.0492 5.2165 5.2165 5.3964 5.3964 5.5671 5.5671 5.7946 5.7946 5.9218 5.9218 6.0793 6.0793 6.6737 6.6737 11.0915 11.0915 11.6830 11.6830 11.9362 11.9362 12.7024 12.7024 12.8830 12.8830 13.2009 13.2010 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 0.8716 ( 5731 PWs) bands (ev): -9.6412 -9.6412 -8.8418 -8.8418 -8.6476 -8.6476 -8.3910 -8.3910 -7.9039 -7.9039 -7.5451 -7.5451 -7.3818 -7.3818 -7.0582 -7.0582 -2.5059 -2.5059 -2.4466 -2.4466 -1.5012 -1.5012 -1.4395 -1.4395 -1.0165 -1.0165 0.0985 0.0985 0.2014 0.2014 1.0120 1.0120 1.0832 1.0832 1.9167 1.9167 2.0544 2.0544 2.3113 2.3113 2.4337 2.4337 2.5107 2.5107 3.3933 3.3933 3.5825 3.5825 4.3289 4.3289 4.7917 4.7917 5.2517 5.2517 5.4529 5.4529 5.5549 5.5549 5.7398 5.7398 5.8371 5.8371 6.4733 6.4733 11.0425 11.0425 11.6219 11.6219 12.0629 12.0629 12.1676 12.1676 12.5806 12.5806 13.1727 13.1727 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 1.1621 ( 5731 PWs) bands (ev): -8.9019 -8.9019 -8.3844 -8.3844 -8.0935 -8.0935 -8.0660 -8.0660 -7.7771 -7.7771 -7.7365 -7.7365 -7.2612 -7.2612 -7.1190 -7.1190 -2.8508 -2.8508 -2.7138 -2.7138 -2.4927 -2.4927 -2.3026 -2.3026 -1.3329 -1.3329 -0.8605 -0.8605 0.4200 0.4200 1.0101 1.0101 1.4379 1.4379 1.6373 1.6373 1.9100 1.9100 2.1038 2.1038 2.6458 2.6458 2.7460 2.7460 3.0377 3.0377 3.1748 3.1748 4.5329 4.5329 4.5389 4.5389 5.3156 5.3156 5.4209 5.4209 5.5322 5.5322 5.6309 5.6309 5.7501 5.7501 6.0991 6.0991 10.9371 10.9371 11.3018 11.3018 11.4623 11.4623 11.7792 11.7792 12.7216 12.7216 12.9839 12.9839 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 ( 5704 PWs) bands (ev): -10.4969 -10.4969 -10.3841 -10.3841 -9.7858 -9.7858 -9.3030 -9.3030 -8.5042 -8.5042 -7.9392 -7.9392 -7.2976 -7.2976 -7.2850 -7.2850 -2.9183 -2.9183 -1.9352 -1.9352 -0.9805 -0.9805 0.3830 0.3830 1.3965 1.3965 1.5078 1.5078 1.9914 1.9914 2.6573 2.6573 2.6962 2.6962 2.8055 2.8055 3.0442 3.0442 3.0856 3.0856 3.7306 3.7306 3.7939 3.7939 3.9520 3.9520 4.2121 4.2121 4.3528 4.3528 4.5023 4.5023 5.1344 5.1344 5.6652 5.6652 5.7098 5.7098 6.3267 6.3267 6.8982 6.8982 6.9661 6.9661 10.2208 10.2208 10.5294 10.5294 10.6668 10.6668 10.7434 10.7434 11.0385 11.0385 11.1881 11.1881 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 0.2905 ( 5704 PWs) bands (ev): -10.3638 -10.3638 -10.2462 -10.2462 -9.6522 -9.6522 -9.1879 -9.1879 -8.3959 -8.3959 -7.8472 -7.8472 -7.2642 -7.2642 -7.2548 -7.2548 -2.8398 -2.8398 -1.9317 -1.9317 -0.9375 -0.9375 0.3032 0.3032 1.3135 1.3135 1.4482 1.4482 1.6365 1.6365 2.0547 2.0547 2.3091 2.3091 2.4951 2.4951 2.6648 2.6648 2.8196 2.8196 3.1830 3.1830 3.4044 3.4044 3.7085 3.7085 4.1717 4.1717 4.2679 4.2679 4.6085 4.6085 5.2781 5.2781 5.6169 5.6169 5.7649 5.7649 6.2436 6.2436 6.6145 6.6145 6.7449 6.7449 10.8142 10.8142 11.0279 11.0279 11.4740 11.4740 11.5597 11.5597 11.7009 11.7009 11.8811 11.8811 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 0.5811 ( 5718 PWs) bands (ev): -9.9784 -9.9784 -9.8452 -9.8452 -9.2676 -9.2676 -8.8655 -8.8655 -8.1065 -8.1065 -7.6143 -7.6143 -7.2033 -7.2033 -7.1984 -7.1984 -2.6756 -2.6756 -2.0655 -2.0655 -0.9777 -0.9777 -0.2620 -0.2620 0.5715 0.5715 0.6780 0.6780 0.7908 0.7908 1.1205 1.1205 1.5826 1.5826 1.9635 1.9635 2.2827 2.2827 2.3113 2.3113 2.8072 2.8072 2.9938 2.9938 3.5262 3.5262 3.8846 3.8846 4.3740 4.3740 4.7855 4.7855 5.2982 5.2982 5.3537 5.3537 5.8071 5.8071 5.9487 5.9487 6.1774 6.1774 6.4751 6.4751 11.1689 11.1689 11.5874 11.5874 12.2185 12.2185 12.5070 12.5070 12.8712 12.8712 13.0147 13.0148 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 0.8716 ( 5716 PWs) bands (ev): -9.3926 -9.3926 -9.2308 -9.2308 -8.6938 -8.6938 -8.4263 -8.4263 -7.7875 -7.7875 -7.4378 -7.4378 -7.2069 -7.2069 -7.1708 -7.1708 -2.6162 -2.6162 -2.5405 -2.5405 -1.4987 -1.4987 -1.3973 -1.3973 -0.4766 -0.4766 -0.3581 -0.3581 0.0373 0.0373 0.8223 0.8223 0.9835 0.9835 2.1268 2.1268 2.2039 2.2039 2.2357 2.2357 2.5478 2.5478 2.7085 2.7085 3.3245 3.3245 3.6125 3.6125 4.5281 4.5281 4.7481 4.7481 5.1472 5.1472 5.3001 5.3001 5.6341 5.6341 5.7864 5.7864 6.0508 6.0508 6.2561 6.2561 10.7434 10.7434 11.9268 11.9268 11.9612 11.9612 12.0001 12.0001 12.6661 12.6661 12.9494 12.9494 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 1.1621 ( 5750 PWs) bands (ev): -8.7452 -8.7452 -8.5799 -8.5799 -8.1107 -8.1107 -8.0942 -8.0942 -7.7672 -7.7672 -7.7041 -7.7041 -7.2119 -7.2119 -7.1500 -7.1500 -2.8656 -2.8656 -2.5128 -2.5128 -2.4292 -2.4292 -2.0578 -2.0578 -1.3584 -1.3584 -1.3513 -1.3513 0.3188 0.3188 0.8372 0.8372 1.3199 1.3199 1.7527 1.7527 1.7967 1.7967 2.0845 2.0845 2.7760 2.7760 2.8249 2.8249 3.0605 3.0605 3.2839 3.2839 4.6676 4.6676 4.6769 4.6769 5.2256 5.2256 5.3572 5.3572 5.5533 5.5533 5.7213 5.7213 6.0059 6.0059 6.0110 6.0110 10.6759 10.6759 11.1089 11.1089 11.8696 11.8696 12.0485 12.0485 12.6703 12.6703 12.9325 12.9325 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 ( 5706 PWs) bands (ev): -10.5654 -10.5654 -10.1266 -10.1266 -10.0931 -10.0931 -9.0425 -9.0425 -8.6840 -8.6840 -7.9267 -7.9267 -7.3073 -7.3073 -7.2450 -7.2450 -2.9845 -2.9845 -1.7103 -1.7103 -1.2097 -1.2097 0.4720 0.4720 1.2442 1.2442 1.7626 1.7626 2.0648 2.0648 2.4373 2.4373 2.6590 2.6590 2.9115 2.9115 2.9441 2.9441 2.9917 2.9917 3.7344 3.7344 3.8077 3.8077 3.9037 3.9037 4.3149 4.3149 4.3533 4.3533 4.8588 4.8588 4.9282 4.9282 5.5346 5.5346 5.8736 5.8736 6.1870 6.1870 6.8945 6.8945 6.9702 6.9702 10.3755 10.3755 10.5976 10.5976 10.6383 10.6383 10.7056 10.7056 10.9736 10.9736 11.1271 11.1271 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 0.2905 ( 5730 PWs) bands (ev): -10.4298 -10.4298 -9.9956 -9.9956 -9.9563 -9.9563 -8.9282 -8.9282 -8.5731 -8.5731 -7.8361 -7.8361 -7.2794 -7.2794 -7.2089 -7.2089 -2.9079 -2.9079 -1.7008 -1.7008 -1.1893 -1.1893 0.4598 0.4598 1.1087 1.1087 1.5619 1.5619 1.8110 1.8110 2.0448 2.0448 2.1950 2.1950 2.4512 2.4512 2.6759 2.6759 2.7912 2.7912 3.1442 3.1442 3.4631 3.4631 3.6074 3.6074 4.1616 4.1616 4.2922 4.2922 4.9152 4.9152 5.0659 5.0659 5.6206 5.6206 5.8723 5.8723 6.1436 6.1436 6.6100 6.6100 6.7196 6.7196 10.8748 10.8748 11.1942 11.1942 11.3883 11.3883 11.5514 11.5514 11.6624 11.6624 11.7639 11.7639 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 0.5811 ( 5730 PWs) bands (ev): -10.0362 -10.0362 -9.6190 -9.6190 -9.5589 -9.5589 -8.6105 -8.6105 -8.2716 -8.2716 -7.6092 -7.6092 -7.2371 -7.2371 -7.1336 -7.1336 -2.7528 -2.7528 -1.8282 -1.8282 -1.3023 -1.3023 0.1022 0.1022 0.3482 0.3482 0.6250 0.6250 1.0285 1.0285 1.0490 1.0490 1.3215 1.3215 2.0483 2.0483 2.4139 2.4139 2.4486 2.4486 2.6566 2.6566 2.9987 2.9987 3.4171 3.4171 3.9674 3.9674 4.3129 4.3129 4.7912 4.7912 5.2231 5.2231 5.6411 5.6411 5.7454 5.7454 5.8955 5.8955 6.1492 6.1492 6.4358 6.4358 11.2857 11.2857 11.7046 11.7046 11.8552 11.8552 12.6754 12.6754 12.8134 12.8134 12.9890 12.9890 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 0.8716 ( 5727 PWs) bands (ev): -9.4345 -9.4345 -9.0605 -9.0605 -8.9494 -8.9494 -8.1925 -8.1925 -7.9106 -7.9106 -7.4370 -7.4370 -7.2558 -7.2558 -7.1060 -7.1060 -2.7160 -2.7160 -2.3335 -2.3335 -1.8739 -1.8739 -0.9012 -0.9012 -0.8227 -0.8227 -0.2476 -0.2476 0.1160 0.1160 0.8093 0.8093 0.8756 0.8756 1.9884 1.9884 2.1923 2.1923 2.4444 2.4444 2.6048 2.6048 2.7545 2.7545 3.2181 3.2181 3.6405 3.6405 4.4610 4.4610 4.6491 4.6491 5.2504 5.2504 5.4738 5.4738 5.5635 5.5635 5.7857 5.7857 5.9478 5.9478 6.2732 6.2732 10.9697 10.9697 11.4638 11.4638 12.0228 12.0228 12.2622 12.2622 12.6074 12.6074 12.9375 12.9375 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 1.1621 ( 5734 PWs) bands (ev): -8.7610 -8.7610 -8.5327 -8.5327 -8.2472 -8.2472 -7.9559 -7.9559 -7.8193 -7.8193 -7.6810 -7.6810 -7.2130 -7.2130 -7.1534 -7.1534 -2.7535 -2.7535 -2.6572 -2.6572 -2.4727 -2.4727 -1.9562 -1.9562 -1.4950 -1.4950 -1.2326 -1.2326 0.3708 0.3708 0.9485 0.9485 1.1339 1.1339 1.3499 1.3499 2.1594 2.1594 2.2843 2.2843 2.6959 2.6959 2.8539 2.8539 3.0106 3.0106 3.2464 3.2464 4.6125 4.6125 4.7041 4.7041 5.2533 5.2533 5.3314 5.3314 5.6589 5.6589 5.7239 5.7239 5.8675 5.8675 6.0459 6.0459 10.8559 10.8559 11.1007 11.1007 11.8492 11.8492 12.0354 12.0354 12.4188 12.4188 12.7020 12.7020 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 8.7040 ev ! total energy = -234.26705739 Ry Harris-Foulkes estimate = -234.26705739 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -36.53699700 Ry hartree contribution = 55.68546361 Ry xc contribution = -86.67853797 Ry ewald contribution = -166.73698604 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ge3N4.save init_run : 2.09s CPU 2.14s WALL ( 1 calls) electrons : 43.32s CPU 43.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.63s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 37.80s CPU 38.28s WALL ( 10 calls) sum_band : 5.21s CPU 5.28s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 0.18s CPU 0.19s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 420 calls) cegterg : 36.92s CPU 37.33s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.26s WALL ( 200 calls) addusdens : 0.14s CPU 0.15s WALL ( 10 calls) Called by *egterg: h_psi : 25.16s CPU 25.47s WALL ( 776 calls) s_psi : 1.18s CPU 1.25s WALL ( 776 calls) g_psi : 0.04s CPU 0.05s WALL ( 556 calls) cdiaghg : 7.80s CPU 7.87s WALL ( 756 calls) cegterg:over : 1.50s CPU 1.51s WALL ( 556 calls) cegterg:upda : 1.03s CPU 1.04s WALL ( 556 calls) cegterg:last : 0.41s CPU 0.38s WALL ( 200 calls) cdiaghg:chol : 0.50s CPU 0.47s WALL ( 756 calls) cdiaghg:inve : 0.32s CPU 0.31s WALL ( 756 calls) cdiaghg:para : 0.61s CPU 0.57s WALL ( 1512 calls) Called by h_psi: h_psi:vloc : 21.91s CPU 22.20s WALL ( 776 calls) h_psi:vnl : 3.12s CPU 3.16s WALL ( 776 calls) add_vuspsi : 1.45s CPU 1.40s WALL ( 776 calls) General routines calbec : 2.24s CPU 2.34s WALL ( 976 calls) fft : 0.11s CPU 0.12s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 23.90s CPU 24.40s WALL ( 206864 calls) interpolate : 0.05s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 7.69s CPU 8.11s WALL ( 207273 calls) PWSCF : 47.61s CPU 49.13s WALL This run was terminated on: 19: 5:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=