Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:57 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 45 45 12 1547 1547 228 Max 46 46 13 1552 1552 235 Sum 1627 1627 451 55725 55725 8289 bravais-lattice index = 14 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 392.7321 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.558904 celldm(2)= 1.000000 celldm(3)= 1.050000 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 1.050000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.952381 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 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 Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 24 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 ) ( 1 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1587302), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3174603), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4761905), wk = 0.0034014 k( 5) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1649572 0.1587302), wk = 0.0408163 k( 7) = ( 0.0000000 0.1649572 0.3174603), wk = 0.0408163 k( 8) = ( 0.0000000 0.1649572 -0.4761905), wk = 0.0204082 k( 9) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.3299144 0.1587302), wk = 0.0408163 k( 11) = ( 0.0000000 0.3299144 0.3174603), wk = 0.0408163 k( 12) = ( 0.0000000 0.3299144 -0.4761905), wk = 0.0204082 k( 13) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4948717 0.1587302), wk = 0.0408163 k( 15) = ( 0.0000000 0.4948717 0.3174603), wk = 0.0408163 k( 16) = ( 0.0000000 0.4948717 -0.4761905), wk = 0.0204082 k( 17) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2474358 0.1587302), wk = 0.0408163 k( 19) = ( 0.1428571 0.2474358 0.3174603), wk = 0.0408163 k( 20) = ( 0.1428571 0.2474358 -0.4761905), wk = 0.0204082 k( 21) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.4123930 0.1587302), wk = 0.0816327 k( 23) = ( 0.1428571 0.4123930 0.3174603), wk = 0.0816327 k( 24) = ( 0.1428571 0.4123930 -0.4761905), wk = 0.0408163 k( 25) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.5773503 0.1587302), wk = 0.0408163 k( 27) = ( 0.1428571 0.5773503 0.3174603), wk = 0.0408163 k( 28) = ( 0.1428571 0.5773503 -0.4761905), wk = 0.0204082 k( 29) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.4948717 0.1587302), wk = 0.0408163 k( 31) = ( 0.2857143 0.4948717 0.3174603), wk = 0.0408163 k( 32) = ( 0.2857143 0.4948717 -0.4761905), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0408163 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0408163 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0408163 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0408163 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0816327 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 25) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0408163 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 29) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0408163 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 Dense grid: 55725 G-vectors FFT dimensions: ( 50, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 408, 34) NL pseudopotentials 0.17 Mb ( 204, 56) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1552) G-vector shells 0.01 Mb ( 701) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 408, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 56, 2, 34) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 25.98280, renormalised to 26.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 18.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 4.6 secs total energy = -229.00441461 Ry Harris-Foulkes estimate = -230.30334986 Ry estimated scf accuracy < 1.67222320 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 2.8 total cpu time spent up to now is 7.1 secs total energy = -228.96184713 Ry Harris-Foulkes estimate = -231.22682194 Ry estimated scf accuracy < 6.48898651 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-03, avg # of iterations = 2.8 total cpu time spent up to now is 9.5 secs total energy = -229.91117271 Ry Harris-Foulkes estimate = -229.91815708 Ry estimated scf accuracy < 0.05456764 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 1.9 total cpu time spent up to now is 11.6 secs total energy = -229.89897363 Ry Harris-Foulkes estimate = -229.91212569 Ry estimated scf accuracy < 0.03440172 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.7 secs total energy = -229.90263936 Ry Harris-Foulkes estimate = -229.90290740 Ry estimated scf accuracy < 0.00068960 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 4.2 total cpu time spent up to now is 16.4 secs total energy = -229.90272280 Ry Harris-Foulkes estimate = -229.90272546 Ry estimated scf accuracy < 0.00002029 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 2.4 total cpu time spent up to now is 18.8 secs total energy = -229.90272305 Ry Harris-Foulkes estimate = -229.90273178 Ry estimated scf accuracy < 0.00002547 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 20.9 secs total energy = -229.90272473 Ry Harris-Foulkes estimate = -229.90272479 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 2.8 total cpu time spent up to now is 23.2 secs total energy = -229.90272476 Ry Harris-Foulkes estimate = -229.90272477 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 2.2 total cpu time spent up to now is 25.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6961 PWs) bands (ev): -47.7109 -47.7109 -47.4490 -47.4490 -41.2681 -41.2681 -19.9472 -19.9472 -19.8181 -19.8181 -19.7185 -19.7185 -19.4437 -19.4437 -19.2623 -19.2623 -19.1574 -19.1574 -7.7850 -7.7850 2.5476 2.5476 3.3875 3.3875 3.4257 3.4257 3.4380 3.4380 12.2736 12.2736 12.4241 12.4241 12.4379 12.4379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1587 ( 6913 PWs) bands (ev): -47.7108 -47.7108 -47.4490 -47.4490 -41.2680 -41.2680 -19.9470 -19.9470 -19.8179 -19.8179 -19.7207 -19.7207 -19.4445 -19.4445 -19.2623 -19.2623 -19.1573 -19.1573 -7.7894 -7.7894 2.0426 2.0426 3.4686 3.4686 3.4810 3.4810 4.2324 4.2324 10.9549 10.9549 12.7288 12.7289 12.7308 12.7308 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 0.0000 0.0000 k = 0.0000 0.0000 0.3175 ( 6908 PWs) bands (ev): -47.7108 -47.7108 -47.4489 -47.4489 -41.2680 -41.2680 -19.9467 -19.9467 -19.8176 -19.8176 -19.7252 -19.7252 -19.4462 -19.4462 -19.2623 -19.2623 -19.1571 -19.1571 -7.7983 -7.7983 1.5953 1.5953 3.5580 3.5580 3.5707 3.5707 5.6135 5.6135 9.2568 9.2568 11.9499 11.9499 11.9506 11.9506 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 0.9968 0.9968 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4762 ( 6938 PWs) bands (ev): -47.7107 -47.7107 -47.4489 -47.4489 -41.2679 -41.2679 -19.9466 -19.9466 -19.8174 -19.8174 -19.7274 -19.7274 -19.4471 -19.4471 -19.2623 -19.2623 -19.1570 -19.1570 -7.8028 -7.8028 1.4473 1.4473 3.6048 3.6048 3.6176 3.6176 6.7008 6.7008 8.0863 8.0863 11.6262 11.6262 11.6265 11.6265 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 0.9089 0.9089 0.7953 0.7953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 6941 PWs) bands (ev): -47.6995 -47.6995 -47.4605 -47.4605 -41.2680 -41.2680 -19.9473 -19.9473 -19.8271 -19.8271 -19.7032 -19.7032 -19.4550 -19.4550 -19.2654 -19.2654 -19.1598 -19.1598 -7.7166 -7.7166 2.5734 2.5734 2.5960 2.5960 3.4078 3.4078 4.3206 4.3206 10.7538 10.7538 11.8948 11.8948 12.1381 12.1381 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 0.0000 0.0000 k = 0.0000 0.1650 0.1587 ( 6925 PWs) bands (ev): -47.6995 -47.6995 -47.4605 -47.4605 -41.2680 -41.2680 -19.9471 -19.9471 -19.8270 -19.8270 -19.7054 -19.7054 -19.4559 -19.4559 -19.2654 -19.2654 -19.1598 -19.1598 -7.7224 -7.7224 2.0687 2.0687 3.0073 3.0073 3.4542 3.4542 4.7625 4.7625 10.5271 10.5271 11.2339 11.2339 11.6616 11.6616 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 0.0000 0.0000 k = 0.0000 0.1650 0.3175 ( 6928 PWs) bands (ev): -47.6994 -47.6994 -47.4605 -47.4605 -41.2679 -41.2679 -19.9468 -19.9468 -19.8267 -19.8267 -19.7096 -19.7096 -19.4577 -19.4577 -19.2654 -19.2654 -19.1596 -19.1596 -7.7341 -7.7341 1.7171 1.7171 3.2319 3.2319 3.5515 3.5515 5.7624 5.7624 9.3435 9.3435 10.8863 10.8863 11.1235 11.1235 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4762 ( 6916 PWs) bands (ev): -47.6993 -47.6993 -47.4605 -47.4605 -41.2678 -41.2678 -19.9466 -19.9466 -19.8266 -19.8266 -19.7117 -19.7117 -19.4586 -19.4586 -19.2654 -19.2654 -19.1595 -19.1595 -7.7400 -7.7400 1.6004 1.6004 3.3112 3.3112 3.6028 3.6028 6.4574 6.4574 8.5874 8.5874 10.7211 10.7211 10.8546 10.8546 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 0.9204 0.9204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 6929 PWs) bands (ev): -47.6687 -47.6687 -47.4917 -47.4917 -41.2679 -41.2679 -19.9620 -19.9620 -19.8270 -19.8270 -19.6651 -19.6651 -19.4869 -19.4869 -19.2991 -19.2991 -19.1409 -19.1409 -7.5630 -7.5630 1.9291 1.9291 2.7090 2.7090 3.3547 3.3547 5.2500 5.2500 8.8586 8.8586 11.3719 11.3719 11.7920 11.7920 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 0.0000 0.0000 k = 0.0000 0.3299 0.1587 ( 6918 PWs) bands (ev): -47.6686 -47.6686 -47.4917 -47.4917 -41.2678 -41.2678 -19.9618 -19.9618 -19.8269 -19.8269 -19.6670 -19.6670 -19.4880 -19.4880 -19.2991 -19.2991 -19.1409 -19.1409 -7.5723 -7.5723 1.9627 1.9627 2.6922 2.6922 3.4084 3.4084 5.4659 5.4659 8.7301 8.7301 10.9649 10.9649 11.3046 11.3046 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 0.0000 0.0000 k = 0.0000 0.3299 0.3175 ( 6938 PWs) bands (ev): -47.6685 -47.6685 -47.4917 -47.4917 -41.2677 -41.2677 -19.9614 -19.9614 -19.8268 -19.8268 -19.6708 -19.6708 -19.4900 -19.4900 -19.2991 -19.2991 -19.1408 -19.1408 -7.5909 -7.5909 2.0132 2.0132 2.7269 2.7269 3.5227 3.5227 5.7533 5.7533 8.7627 8.7627 10.2701 10.2701 10.5503 10.5503 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4762 ( 6934 PWs) bands (ev): -47.6685 -47.6685 -47.4916 -47.4916 -41.2677 -41.2677 -19.9612 -19.9612 -19.8268 -19.8268 -19.6726 -19.6726 -19.4911 -19.4911 -19.2991 -19.2991 -19.1407 -19.1407 -7.6002 -7.6002 2.0289 2.0289 2.7794 2.7794 3.5838 3.5838 5.7854 5.7854 9.3817 9.3817 9.6675 9.6675 9.9632 9.9632 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 0.9790 0.9790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6956 PWs) bands (ev): -47.6319 -47.6319 -47.5288 -47.5288 -41.2677 -41.2677 -19.9825 -19.9825 -19.8155 -19.8155 -19.6167 -19.6167 -19.5316 -19.5316 -19.3348 -19.3348 -19.1174 -19.1174 -7.4401 -7.4401 1.5825 1.5825 2.8055 2.8055 3.3129 3.3129 6.2260 6.2260 7.3743 7.3743 11.1059 11.1059 11.4726 11.4726 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 0.0000 0.0000 k = 0.0000 0.4949 0.1587 ( 6938 PWs) bands (ev): -47.6318 -47.6318 -47.5288 -47.5288 -41.2677 -41.2677 -19.9822 -19.9822 -19.8156 -19.8156 -19.6184 -19.6184 -19.5328 -19.5328 -19.3348 -19.3348 -19.1174 -19.1174 -7.4525 -7.4525 1.7355 1.7355 2.7530 2.7530 3.3722 3.3722 6.1248 6.1248 7.3663 7.3663 10.6087 10.6087 11.5753 11.5753 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 0.0000 0.0000 k = 0.0000 0.4949 0.3175 ( 6930 PWs) bands (ev): -47.6318 -47.6318 -47.5287 -47.5287 -41.2676 -41.2676 -19.9818 -19.9818 -19.8157 -19.8157 -19.6217 -19.6217 -19.5351 -19.5351 -19.3348 -19.3348 -19.1174 -19.1174 -7.4772 -7.4772 2.1236 2.1236 2.6520 2.6520 3.4998 3.4998 5.4523 5.4523 8.0365 8.0365 9.8245 9.8245 11.3807 11.3807 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 0.0000 0.0000 k = 0.0000 0.4949-0.4762 ( 6934 PWs) bands (ev): -47.6317 -47.6317 -47.5287 -47.5287 -41.2675 -41.2675 -19.9816 -19.9816 -19.8157 -19.8157 -19.6234 -19.6234 -19.5363 -19.5363 -19.3348 -19.3348 -19.1174 -19.1174 -7.4895 -7.4895 2.4387 2.4387 2.5491 2.5491 3.5688 3.5688 5.0175 5.0175 8.7115 8.7115 9.4897 9.4897 10.6329 10.6329 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 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6928 PWs) bands (ev): -47.6782 -47.6782 -47.4821 -47.4821 -41.2679 -41.2679 -19.9634 -19.9634 -19.8192 -19.8192 -19.6775 -19.6775 -19.4759 -19.4759 -19.2944 -19.2944 -19.1443 -19.1443 -7.6060 -7.6060 2.1118 2.1118 2.6767 2.6767 3.2970 3.2970 5.0285 5.0285 9.4837 9.4837 11.0763 11.0763 11.9202 11.9202 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 0.0000 0.0000 k = 0.1429 0.2474 0.1587 ( 6922 PWs) bands (ev): -47.6782 -47.6782 -47.4821 -47.4821 -41.2678 -41.2678 -19.9633 -19.9633 -19.8191 -19.8191 -19.6794 -19.6794 -19.4769 -19.4769 -19.2944 -19.2944 -19.1443 -19.1443 -7.6143 -7.6143 2.0384 2.0384 2.7437 2.7437 3.3551 3.3551 5.2988 5.2988 9.4387 9.4387 10.3204 10.3204 11.8603 11.8603 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 0.0000 0.0000 k = 0.1429 0.2474 0.3175 ( 6943 PWs) bands (ev): -47.6781 -47.6781 -47.4820 -47.4820 -41.2678 -41.2678 -19.9629 -19.9629 -19.8190 -19.8190 -19.6833 -19.6833 -19.4789 -19.4789 -19.2944 -19.2944 -19.1442 -19.1442 -7.6309 -7.6309 1.9323 1.9323 2.8773 2.8773 3.4792 3.4792 5.8129 5.8129 9.2580 9.2580 9.5444 9.5444 11.2710 11.2710 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 0.0000 0.0000 k = 0.1429 0.2474-0.4762 ( 6926 PWs) bands (ev): -47.6781 -47.6781 -47.4820 -47.4820 -41.2677 -41.2677 -19.9628 -19.9628 -19.8189 -19.8189 -19.6852 -19.6852 -19.4799 -19.4799 -19.2944 -19.2944 -19.1441 -19.1441 -7.6393 -7.6393 1.8926 1.8926 2.9488 2.9488 3.5457 3.5457 6.0427 6.0427 9.1245 9.1245 9.3812 9.3812 10.8441 10.8441 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 6927 PWs) bands (ev): -47.6420 -47.6420 -47.5186 -47.5186 -41.2677 -41.2677 -20.0022 -20.0022 -19.7805 -19.7805 -19.6335 -19.6335 -19.5126 -19.5126 -19.3540 -19.3540 -19.1118 -19.1118 -7.4698 -7.4698 1.7781 1.7781 2.7832 2.7832 3.0925 3.0925 5.9450 5.9450 8.1301 8.1301 10.4963 10.4963 11.6729 11.6729 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 0.0000 0.0000 k = 0.1429 0.4124 0.1587 ( 6931 PWs) bands (ev): -47.6420 -47.6420 -47.5186 -47.5186 -41.2677 -41.2677 -20.0020 -20.0020 -19.7805 -19.7805 -19.6351 -19.6351 -19.5137 -19.5137 -19.3540 -19.3540 -19.1118 -19.1118 -7.4814 -7.4814 1.8975 1.8975 2.7437 2.7437 3.1743 3.1743 5.9345 5.9345 8.0104 8.0104 10.1066 10.1066 11.7994 11.7994 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 0.0000 0.0000 k = 0.1429 0.4124 0.3175 ( 6933 PWs) bands (ev): -47.6419 -47.6419 -47.5185 -47.5185 -41.2676 -41.2676 -20.0016 -20.0016 -19.7806 -19.7806 -19.6385 -19.6385 -19.5159 -19.5159 -19.3540 -19.3540 -19.1117 -19.1117 -7.5046 -7.5046 2.1878 2.1878 2.6714 2.6714 3.3447 3.3447 5.6715 5.6715 7.8948 7.8948 9.9294 9.9294 11.4775 11.4775 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 0.0000 0.0000 k = 0.1429 0.4124-0.4762 ( 6944 PWs) bands (ev): -47.6419 -47.6419 -47.5185 -47.5185 -41.2676 -41.2676 -20.0015 -20.0015 -19.7806 -19.7806 -19.6401 -19.6401 -19.5171 -19.5171 -19.3540 -19.3540 -19.1117 -19.1117 -7.5162 -7.5162 2.3879 2.3879 2.6165 2.6165 3.4376 3.4376 5.4310 5.4310 7.8306 7.8306 10.4942 10.4942 10.6751 10.6751 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 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 6934 PWs) bands (ev): -47.6153 -47.6153 -47.5454 -47.5454 -41.2677 -41.2677 -20.0211 -20.0211 -19.7581 -19.7581 -19.5931 -19.5931 -19.5483 -19.5483 -19.3855 -19.3855 -19.0967 -19.0967 -7.4099 -7.4099 1.6743 1.6743 2.8326 2.8326 2.9862 2.9862 6.8963 6.8963 7.0228 7.0228 10.3241 10.3241 11.5686 11.5686 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 0.0000 0.0000 k = 0.1429 0.5774 0.1587 ( 6931 PWs) bands (ev): -47.6153 -47.6153 -47.5454 -47.5454 -41.2676 -41.2676 -20.0210 -20.0210 -19.7583 -19.7583 -19.5946 -19.5946 -19.5494 -19.5494 -19.3856 -19.3856 -19.0967 -19.0967 -7.4231 -7.4231 1.8315 1.8315 2.7870 2.7870 3.0890 3.0890 6.4331 6.4331 7.1879 7.1879 10.1267 10.1267 11.7150 11.7150 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 0.0000 0.0000 k = 0.1429 0.5774 0.3175 ( 6938 PWs) bands (ev): -47.6153 -47.6153 -47.5453 -47.5453 -41.2675 -41.2675 -20.0206 -20.0206 -19.7585 -19.7585 -19.5976 -19.5976 -19.5517 -19.5517 -19.3856 -19.3856 -19.0967 -19.0967 -7.4493 -7.4493 2.2250 2.2250 2.7318 2.7318 3.2806 3.2806 5.5324 5.5324 7.3932 7.3932 10.0658 10.0658 11.9480 11.9481 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 0.0000 0.0000 k = 0.1429 0.5774-0.4762 ( 6934 PWs) bands (ev): -47.6152 -47.6152 -47.5453 -47.5453 -41.2675 -41.2675 -20.0205 -20.0205 -19.7586 -19.7586 -19.5991 -19.5991 -19.5529 -19.5529 -19.3856 -19.3856 -19.0967 -19.0967 -7.4624 -7.4624 2.4957 2.4957 2.7104 2.7104 3.3833 3.3833 5.0441 5.0441 7.3884 7.3884 10.5754 10.5754 11.1659 11.1659 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 6916 PWs) bands (ev): -47.6046 -47.6046 -47.5562 -47.5562 -41.2677 -41.2677 -20.0483 -20.0483 -19.7037 -19.7037 -19.5881 -19.5881 -19.5340 -19.5340 -19.4484 -19.4484 -19.0820 -19.0820 -7.3990 -7.3990 1.9412 1.9412 2.5502 2.5502 2.8447 2.8447 6.8301 6.8301 7.5883 7.5883 9.6280 9.6280 11.8693 11.8693 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 0.0000 0.0000 k = 0.2857 0.4949 0.1587 ( 6929 PWs) bands (ev): -47.6046 -47.6046 -47.5562 -47.5562 -41.2676 -41.2676 -20.0482 -20.0482 -19.7041 -19.7041 -19.5895 -19.5895 -19.5350 -19.5350 -19.4485 -19.4485 -19.0819 -19.0819 -7.4125 -7.4125 2.0825 2.0825 2.6665 2.6665 2.8338 2.8338 6.5342 6.5342 7.3208 7.3208 9.7811 9.7811 11.9136 11.9137 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 0.0000 0.0000 k = 0.2857 0.4949 0.3175 ( 6930 PWs) bands (ev): -47.6045 -47.6045 -47.5561 -47.5561 -41.2675 -41.2675 -20.0479 -20.0479 -19.7048 -19.7048 -19.5923 -19.5923 -19.5369 -19.5369 -19.4486 -19.4486 -19.0819 -19.0819 -7.4393 -7.4393 2.4320 2.4320 2.8069 2.8069 2.9380 2.9380 5.8454 5.8454 6.7416 6.7416 10.4452 10.4452 11.9239 11.9239 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 0.0000 0.0000 k = 0.2857 0.4949-0.4762 ( 6942 PWs) bands (ev): -47.6045 -47.6045 -47.5561 -47.5561 -41.2675 -41.2675 -20.0478 -20.0478 -19.7051 -19.7051 -19.5937 -19.5937 -19.5379 -19.5379 -19.4486 -19.4486 -19.0819 -19.0819 -7.4526 -7.4526 2.6978 2.6978 2.7541 2.7541 3.1023 3.1023 5.4506 5.4506 6.4257 6.4257 11.2348 11.2348 11.6036 11.6036 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 0.0000 0.0000 the Fermi energy is 3.6361 ev ! total energy = -229.90272477 Ry Harris-Foulkes estimate = -229.90272477 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -192.37943683 Ry hartree contribution = 102.54844323 Ry xc contribution = -39.15726277 Ry ewald contribution = -100.91444289 Ry smearing contrib. (-TS) = -0.00002550 Ry convergence has been achieved in 10 iterations Writing output data file Na2LiN.save init_run : 0.98s CPU 1.04s WALL ( 1 calls) electrons : 22.96s CPU 23.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.77s CPU 0.82s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.52s CPU 19.87s WALL ( 10 calls) sum_band : 3.26s CPU 3.32s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.10s CPU 0.10s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 672 calls) cegterg : 18.97s CPU 19.21s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.09s WALL ( 320 calls) addusdens : 0.09s CPU 0.08s WALL ( 10 calls) Called by *egterg: h_psi : 14.46s CPU 14.56s WALL ( 1214 calls) s_psi : 0.24s CPU 0.24s WALL ( 1214 calls) g_psi : 0.02s CPU 0.04s WALL ( 862 calls) cdiaghg : 3.24s CPU 3.36s WALL ( 1182 calls) cegterg:over : 0.44s CPU 0.44s WALL ( 862 calls) cegterg:upda : 0.43s CPU 0.43s WALL ( 862 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 320 calls) cdiaghg:chol : 0.19s CPU 0.20s WALL ( 1182 calls) cdiaghg:inve : 0.05s CPU 0.04s WALL ( 1182 calls) cdiaghg:para : 0.23s CPU 0.24s WALL ( 2364 calls) Called by h_psi: h_psi:vloc : 13.71s CPU 13.83s WALL ( 1214 calls) h_psi:vnl : 0.70s CPU 0.68s WALL ( 1214 calls) add_vuspsi : 0.31s CPU 0.27s WALL ( 1214 calls) General routines calbec : 0.56s CPU 0.52s WALL ( 1534 calls) fft : 0.04s CPU 0.06s WALL ( 205 calls) fftw : 15.65s CPU 15.84s WALL ( 126940 calls) Parallel routines fft_scatter : 4.71s CPU 4.89s WALL ( 127145 calls) PWSCF : 26.20s CPU 27.69s WALL This run was terminated on: 20:36:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=