Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:16:10 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 52 42 12 1474 1100 171 Max 53 43 13 1475 1120 175 Sum 1879 1531 439 53089 39957 6183 bravais-lattice index = 14 lattice parameter (alat) = 9.1332 a.u. unit-cell volume = 538.7063 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 9.133187 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] 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 = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 53089 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 39957 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 290, 40) NL pseudopotentials 0.12 Mb ( 145, 56) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1475) G-vector shells 0.00 Mb ( 408) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 290, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.07 Mb ( 56, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 31.98090, renormalised to 32.00000 Starting wfc are 38 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 15.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 1.2 total cpu time spent up to now is 6.2 secs total energy = -312.47096145 Ry Harris-Foulkes estimate = -312.57739201 Ry estimated scf accuracy < 0.16005232 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 2.3 total cpu time spent up to now is 8.6 secs total energy = -312.51194245 Ry Harris-Foulkes estimate = -312.54812772 Ry estimated scf accuracy < 0.06891796 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -312.52598352 Ry Harris-Foulkes estimate = -312.52610849 Ry estimated scf accuracy < 0.00076406 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-06, avg # of iterations = 3.2 total cpu time spent up to now is 13.3 secs total energy = -312.52603925 Ry Harris-Foulkes estimate = -312.52603962 Ry estimated scf accuracy < 0.00000234 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-09, avg # of iterations = 3.1 total cpu time spent up to now is 16.2 secs total energy = -312.52604057 Ry Harris-Foulkes estimate = -312.52604039 Ry estimated scf accuracy < 0.00000015 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 18.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5029 PWs) bands (ev): -48.0749 -48.0749 -47.0164 -47.0164 -47.0097 -47.0097 -20.1308 -20.1308 -19.9528 -19.9528 -19.9528 -19.9528 -19.1032 -19.1032 -19.0611 -19.0611 -18.9260 -18.9260 -18.9260 -18.9260 -18.8828 -18.8828 -18.8828 -18.8828 -4.7709 -4.7709 4.4342 4.4342 4.6779 4.6779 4.6779 4.6779 5.2632 5.2632 9.4803 9.4803 9.4956 9.4956 9.4956 9.4957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 4981 PWs) bands (ev): -48.0748 -48.0748 -47.0159 -47.0159 -47.0101 -47.0101 -20.1311 -20.1311 -19.9533 -19.9533 -19.9532 -19.9532 -19.0996 -19.0996 -19.0646 -19.0646 -18.9228 -18.9228 -18.9225 -18.9225 -18.8873 -18.8873 -18.8856 -18.8856 -4.6681 -4.6681 3.3514 3.3514 4.4424 4.4424 4.5975 4.5975 6.4174 6.4174 9.4833 9.4833 9.6026 9.6026 9.6177 9.6177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 5000 PWs) bands (ev): -48.0747 -48.0747 -47.0148 -47.0148 -47.0113 -47.0113 -20.1320 -20.1320 -19.9550 -19.9550 -19.9542 -19.9542 -19.0918 -19.0918 -19.0730 -19.0730 -18.9152 -18.9152 -18.9150 -18.9150 -18.8975 -18.8975 -18.8929 -18.8929 -4.4441 -4.4441 2.2223 2.2223 4.3028 4.3028 4.4559 4.4559 6.9791 6.9791 9.0440 9.0440 9.0561 9.0561 9.9097 9.9097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 4988 PWs) bands (ev): -48.0746 -48.0746 -47.0131 -47.0131 -47.0130 -47.0130 -20.1323 -20.1323 -19.9557 -19.9557 -19.9547 -19.9547 -19.0852 -19.0852 -19.0798 -19.0798 -18.9082 -18.9082 -18.9070 -18.9070 -18.9057 -18.9057 -18.9005 -18.9005 -4.3208 -4.3208 1.7873 1.7873 4.2411 4.2411 4.3927 4.3927 7.0067 7.0067 8.7824 8.7824 8.7932 8.7932 9.9908 9.9908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 4981 PWs) bands (ev): -48.0748 -48.0748 -47.0159 -47.0159 -47.0101 -47.0101 -20.1311 -20.1311 -19.9533 -19.9533 -19.9532 -19.9532 -19.0996 -19.0996 -19.0646 -19.0646 -18.9228 -18.9228 -18.9225 -18.9225 -18.8873 -18.8873 -18.8856 -18.8856 -4.6681 -4.6681 3.3514 3.3514 4.4424 4.4424 4.5975 4.5975 6.4174 6.4174 9.4833 9.4833 9.6026 9.6026 9.6177 9.6177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 4957 PWs) bands (ev): -48.0748 -48.0748 -47.0158 -47.0158 -47.0102 -47.0102 -20.1311 -20.1311 -19.9541 -19.9541 -19.9527 -19.9527 -19.0987 -19.0987 -19.0659 -19.0659 -18.9259 -18.9259 -18.9173 -18.9173 -18.8923 -18.8923 -18.8821 -18.8821 -4.6351 -4.6351 3.3368 3.3368 4.2486 4.2486 4.3896 4.3896 6.7999 6.7999 8.9308 8.9308 9.2779 9.2779 10.0952 10.0976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 4981 PWs) bands (ev): -48.0747 -48.0747 -47.0150 -47.0150 -47.0111 -47.0111 -20.1319 -20.1319 -19.9555 -19.9555 -19.9536 -19.9536 -19.0932 -19.0932 -19.0729 -19.0729 -18.9235 -18.9235 -18.9082 -18.9082 -18.9021 -18.9021 -18.8849 -18.8849 -4.4532 -4.4532 2.5393 2.5393 4.0168 4.0168 4.1736 4.1736 7.2928 7.2928 8.7178 8.7178 9.0684 9.0684 9.9746 9.9746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4992 PWs) bands (ev): -48.0746 -48.0746 -47.0136 -47.0136 -47.0125 -47.0125 -20.1325 -20.1325 -19.9562 -19.9562 -19.9547 -19.9547 -19.0865 -19.0865 -19.0803 -19.0803 -18.9175 -18.9175 -18.9116 -18.9116 -18.8986 -18.8986 -18.8922 -18.8922 -4.2926 -4.2926 2.0164 2.0164 3.6980 3.6980 4.1390 4.1390 7.4490 7.4490 8.4007 8.4007 9.3963 9.3963 10.2891 10.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4980 PWs) bands (ev): -48.0746 -48.0746 -47.0140 -47.0140 -47.0121 -47.0121 -20.1323 -20.1323 -19.9556 -19.9556 -19.9548 -19.9548 -19.0885 -19.0885 -19.0777 -19.0777 -18.9183 -18.9183 -18.9084 -18.9084 -18.9026 -18.9026 -18.8905 -18.8905 -4.3321 -4.3321 2.1368 2.1368 3.5985 3.5985 4.3073 4.3073 7.7505 7.7505 8.3521 8.3521 9.1939 9.1939 10.2274 10.2274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 4976 PWs) bands (ev): -48.0747 -48.0747 -47.0153 -47.0153 -47.0107 -47.0107 -20.1316 -20.1316 -19.9545 -19.9545 -19.9537 -19.9537 -19.0951 -19.0951 -19.0699 -19.0699 -18.9224 -18.9224 -18.9137 -18.9137 -18.8968 -18.8968 -18.8860 -18.8860 -4.5249 -4.5249 2.7437 2.7437 3.9441 3.9441 4.5171 4.5171 7.3177 7.3177 9.0482 9.0482 9.4344 9.4344 9.4400 9.4400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 5000 PWs) bands (ev): -48.0747 -48.0747 -47.0148 -47.0148 -47.0113 -47.0113 -20.1320 -20.1320 -19.9550 -19.9550 -19.9542 -19.9542 -19.0918 -19.0918 -19.0730 -19.0730 -18.9152 -18.9152 -18.9150 -18.9150 -18.8975 -18.8975 -18.8929 -18.8929 -4.4441 -4.4441 2.2223 2.2223 4.3028 4.3028 4.4559 4.4559 6.9791 6.9791 9.0440 9.0440 9.0561 9.0561 9.9097 9.9097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 4981 PWs) bands (ev): -48.0747 -48.0747 -47.0150 -47.0150 -47.0111 -47.0111 -20.1319 -20.1319 -19.9555 -19.9555 -19.9536 -19.9536 -19.0932 -19.0932 -19.0729 -19.0729 -18.9235 -18.9235 -18.9082 -18.9082 -18.9021 -18.9021 -18.8849 -18.8849 -4.4532 -4.4532 2.5393 2.5393 4.0168 4.0168 4.1736 4.1736 7.2928 7.2928 8.7178 8.7178 9.0684 9.0684 9.9746 9.9746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 5013 PWs) bands (ev): -48.0746 -48.0746 -47.0148 -47.0148 -47.0114 -47.0114 -20.1324 -20.1324 -19.9572 -19.9572 -19.9534 -19.9534 -19.0914 -19.0914 -19.0779 -19.0779 -18.9264 -18.9264 -18.9098 -18.9098 -18.8996 -18.8996 -18.8814 -18.8814 -4.3492 -4.3492 2.4451 2.4451 3.8173 3.8173 3.9411 3.9411 6.4989 6.4989 8.1306 8.1306 10.1337 10.1337 11.2515 11.2516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4988 PWs) bands (ev): -48.0745 -48.0745 -47.0141 -47.0141 -47.0121 -47.0121 -20.1328 -20.1328 -19.9578 -19.9578 -19.9540 -19.9540 -19.0879 -19.0879 -19.0828 -19.0828 -18.9243 -18.9243 -18.9157 -18.9157 -18.8926 -18.8926 -18.8838 -18.8838 -4.2316 -4.2316 2.3032 2.3032 3.3121 3.3121 3.8321 3.8321 6.4794 6.4794 8.4777 8.4777 10.4595 10.4595 10.8610 10.8610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 4988 PWs) bands (ev): -48.0745 -48.0745 -47.0131 -47.0131 -47.0131 -47.0131 -20.1328 -20.1328 -19.9570 -19.9570 -19.9549 -19.9549 -19.0863 -19.0863 -19.0830 -19.0830 -18.9190 -18.9190 -18.9179 -18.9179 -18.8916 -18.8916 -18.8895 -18.8895 -4.2238 -4.2238 2.4953 2.4953 2.7335 2.7335 4.0137 4.0137 7.0805 7.0805 9.2551 9.2551 10.0366 10.0366 10.7240 10.7240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 4980 PWs) bands (ev): -48.0746 -48.0746 -47.0140 -47.0140 -47.0121 -47.0121 -20.1323 -20.1323 -19.9556 -19.9556 -19.9548 -19.9548 -19.0885 -19.0885 -19.0777 -19.0777 -18.9183 -18.9183 -18.9084 -18.9084 -18.9026 -18.9026 -18.8905 -18.8905 -4.3321 -4.3321 2.1368 2.1368 3.5985 3.5985 4.3073 4.3073 7.7505 7.7505 8.3521 8.3521 9.1939 9.1939 10.2274 10.2274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4988 PWs) bands (ev): -48.0746 -48.0746 -47.0131 -47.0131 -47.0130 -47.0130 -20.1323 -20.1323 -19.9557 -19.9557 -19.9547 -19.9547 -19.0852 -19.0852 -19.0798 -19.0798 -18.9082 -18.9082 -18.9070 -18.9070 -18.9057 -18.9057 -18.9005 -18.9005 -4.3208 -4.3208 1.7873 1.7873 4.2411 4.2411 4.3927 4.3927 7.0067 7.0067 8.7824 8.7824 8.7932 8.7932 9.9908 9.9908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4992 PWs) bands (ev): -48.0746 -48.0746 -47.0136 -47.0136 -47.0125 -47.0125 -20.1325 -20.1325 -19.9562 -19.9562 -19.9547 -19.9547 -19.0865 -19.0865 -19.0803 -19.0803 -18.9175 -18.9175 -18.9116 -18.9116 -18.8986 -18.8986 -18.8922 -18.8922 -4.2926 -4.2926 2.0164 2.0164 3.6980 3.6980 4.1390 4.1390 7.4490 7.4490 8.4007 8.4007 9.3963 9.3963 10.2891 10.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 4988 PWs) bands (ev): -48.0745 -48.0745 -47.0141 -47.0141 -47.0121 -47.0121 -20.1328 -20.1328 -19.9578 -19.9578 -19.9540 -19.9540 -19.0879 -19.0879 -19.0828 -19.0828 -18.9243 -18.9243 -18.9157 -18.9157 -18.8926 -18.8926 -18.8838 -18.8838 -4.2316 -4.2316 2.3032 2.3032 3.3121 3.3121 3.8321 3.8321 6.4794 6.4794 8.4777 8.4777 10.4595 10.4595 10.8610 10.8610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 4992 PWs) bands (ev): -48.0745 -48.0745 -47.0143 -47.0143 -47.0119 -47.0119 -20.1329 -20.1329 -19.9587 -19.9587 -19.9536 -19.9536 -19.0880 -19.0880 -19.0847 -19.0847 -18.9262 -18.9262 -18.9175 -18.9175 -18.8901 -18.8901 -18.8810 -18.8810 -4.1985 -4.1985 2.1814 2.1814 3.6393 3.6393 3.7567 3.7567 5.8293 5.8293 7.8126 7.8126 11.9259 11.9259 12.0616 12.0616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4981 PWs) bands (ev): -48.0747 -48.0747 -47.0150 -47.0150 -47.0111 -47.0111 -20.1319 -20.1319 -19.9555 -19.9555 -19.9536 -19.9536 -19.0932 -19.0932 -19.0729 -19.0729 -18.9235 -18.9235 -18.9082 -18.9082 -18.9021 -18.9021 -18.8849 -18.8849 -4.4532 -4.4532 2.5393 2.5393 4.0168 4.0168 4.1736 4.1736 7.2928 7.2928 8.7178 8.7178 9.0684 9.0684 9.9746 9.9746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4976 PWs) bands (ev): -48.0747 -48.0747 -47.0153 -47.0153 -47.0107 -47.0107 -20.1316 -20.1316 -19.9545 -19.9545 -19.9537 -19.9537 -19.0951 -19.0951 -19.0699 -19.0699 -18.9224 -18.9224 -18.9137 -18.9137 -18.8968 -18.8968 -18.8860 -18.8860 -4.5249 -4.5249 2.7437 2.7437 3.9441 3.9441 4.5171 4.5171 7.3177 7.3177 9.0482 9.0482 9.4344 9.4345 9.4400 9.4400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 4987 PWs) bands (ev): -48.0746 -48.0746 -47.0142 -47.0142 -47.0119 -47.0119 -20.1325 -20.1325 -19.9566 -19.9566 -19.9543 -19.9543 -19.0892 -19.0892 -19.0791 -19.0791 -18.9225 -18.9225 -18.9112 -18.9112 -18.8986 -18.8986 -18.8859 -18.8859 -4.3028 -4.3028 2.3509 2.3509 3.3966 3.3966 3.9495 3.9495 7.4359 7.4359 8.7419 8.7419 9.1026 9.1026 10.4990 10.4990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 5008 PWs) bands (ev): -48.0746 -48.0746 -47.0131 -47.0131 -47.0131 -47.0131 -20.1328 -20.1328 -19.9570 -19.9570 -19.9549 -19.9549 -19.0862 -19.0862 -19.0832 -19.0832 -18.9194 -18.9194 -18.9176 -18.9176 -18.8913 -18.8913 -18.8900 -18.8900 -4.2238 -4.2238 2.3444 2.3444 3.0640 3.0640 3.7458 3.7458 7.6115 7.6115 8.4816 8.4816 10.1992 10.1992 10.2842 10.2843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 4992 PWs) bands (ev): -48.0746 -48.0746 -47.0136 -47.0136 -47.0125 -47.0125 -20.1325 -20.1325 -19.9562 -19.9562 -19.9547 -19.9547 -19.0865 -19.0865 -19.0803 -19.0803 -18.9175 -18.9175 -18.9116 -18.9116 -18.8986 -18.8986 -18.8922 -18.8922 -4.2926 -4.2926 2.0164 2.0164 3.6980 3.6980 4.1390 4.1390 7.4490 7.4490 8.4007 8.4007 9.3963 9.3963 10.2891 10.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4980 PWs) bands (ev): -48.0746 -48.0746 -47.0140 -47.0140 -47.0121 -47.0121 -20.1323 -20.1323 -19.9556 -19.9556 -19.9548 -19.9548 -19.0885 -19.0885 -19.0777 -19.0777 -18.9183 -18.9183 -18.9084 -18.9084 -18.9026 -18.9026 -18.8905 -18.8905 -4.3321 -4.3321 2.1368 2.1368 3.5985 3.5985 4.3073 4.3073 7.7505 7.7505 8.3521 8.3521 9.1939 9.1939 10.2274 10.2274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 4987 PWs) bands (ev): -48.0746 -48.0746 -47.0142 -47.0142 -47.0119 -47.0119 -20.1325 -20.1325 -19.9566 -19.9566 -19.9543 -19.9543 -19.0892 -19.0892 -19.0791 -19.0791 -18.9225 -18.9225 -18.9112 -18.9112 -18.8986 -18.8986 -18.8859 -18.8859 -4.3028 -4.3028 2.3509 2.3509 3.3966 3.3966 3.9495 3.9495 7.4359 7.4359 8.7419 8.7419 9.1026 9.1026 10.4990 10.4990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 4988 PWs) bands (ev): -48.0745 -48.0745 -47.0141 -47.0141 -47.0121 -47.0121 -20.1328 -20.1328 -19.9578 -19.9578 -19.9540 -19.9540 -19.0879 -19.0879 -19.0828 -19.0828 -18.9243 -18.9243 -18.9157 -18.9157 -18.8926 -18.8926 -18.8838 -18.8838 -4.2316 -4.2316 2.3032 2.3032 3.3121 3.3121 3.8321 3.8321 6.4794 6.4794 8.4777 8.4777 10.4595 10.4595 10.8610 10.8610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 5004 PWs) bands (ev): -48.0745 -48.0745 -47.0137 -47.0137 -47.0125 -47.0125 -20.1330 -20.1330 -19.9579 -19.9579 -19.9544 -19.9544 -19.0873 -19.0873 -19.0840 -19.0840 -18.9232 -18.9232 -18.9182 -18.9182 -18.8898 -18.8898 -18.8853 -18.8853 -4.1919 -4.1919 2.4570 2.4570 3.1689 3.1689 3.3685 3.3685 6.9097 6.9097 8.8712 8.8712 9.7739 9.7739 10.9964 10.9964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 5008 PWs) bands (ev): -48.0746 -48.0746 -47.0131 -47.0131 -47.0131 -47.0131 -20.1328 -20.1328 -19.9570 -19.9570 -19.9549 -19.9549 -19.0862 -19.0862 -19.0832 -19.0832 -18.9194 -18.9194 -18.9176 -18.9176 -18.8913 -18.8913 -18.8900 -18.8900 -4.2238 -4.2238 2.3444 2.3444 3.0640 3.0640 3.7458 3.7458 7.6115 7.6115 8.4816 8.4816 10.1992 10.1992 10.2843 10.2843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 4988 PWs) bands (ev): -48.0745 -48.0745 -47.0131 -47.0131 -47.0131 -47.0131 -20.1328 -20.1328 -19.9570 -19.9570 -19.9549 -19.9549 -19.0863 -19.0863 -19.0830 -19.0830 -18.9190 -18.9190 -18.9179 -18.9179 -18.8916 -18.8916 -18.8895 -18.8895 -4.2238 -4.2238 2.4953 2.4953 2.7335 2.7335 4.0137 4.0137 7.0805 7.0805 9.2551 9.2551 10.0366 10.0367 10.7240 10.7240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 5008 PWs) bands (ev): -48.0746 -48.0746 -47.0131 -47.0131 -47.0131 -47.0131 -20.1328 -20.1328 -19.9570 -19.9570 -19.9549 -19.9549 -19.0862 -19.0862 -19.0832 -19.0832 -18.9194 -18.9194 -18.9176 -18.9176 -18.8913 -18.8913 -18.8900 -18.8900 -4.2238 -4.2238 2.3444 2.3444 3.0640 3.0640 3.7458 3.7458 7.6115 7.6115 8.4816 8.4816 10.1992 10.1992 10.2842 10.2842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9764 ev ! total energy = -312.52604060 Ry Harris-Foulkes estimate = -312.52604060 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -234.26546965 Ry hartree contribution = 125.51522989 Ry xc contribution = -56.09149275 Ry ewald contribution = -147.68430809 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file Na3As.save init_run : 0.78s CPU 0.83s WALL ( 1 calls) electrons : 16.50s CPU 16.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.73s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.07s CPU 14.40s WALL ( 7 calls) sum_band : 2.32s CPU 2.37s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.03s CPU 0.03s WALL ( 7 calls) newd : 0.04s CPU 0.04s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 480 calls) cegterg : 13.77s CPU 14.01s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 224 calls) addusdens : 0.03s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 10.59s CPU 10.75s WALL ( 818 calls) s_psi : 0.14s CPU 0.16s WALL ( 818 calls) g_psi : 0.02s CPU 0.02s WALL ( 562 calls) cdiaghg : 2.60s CPU 2.63s WALL ( 754 calls) cegterg:over : 0.30s CPU 0.32s WALL ( 562 calls) cegterg:upda : 0.25s CPU 0.27s WALL ( 562 calls) cegterg:last : 0.14s CPU 0.13s WALL ( 224 calls) cdiaghg:chol : 0.17s CPU 0.15s WALL ( 754 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 754 calls) cdiaghg:para : 0.14s CPU 0.16s WALL ( 1508 calls) Called by h_psi: h_psi:vloc : 10.06s CPU 10.23s WALL ( 818 calls) h_psi:vnl : 0.50s CPU 0.49s WALL ( 818 calls) add_vuspsi : 0.16s CPU 0.19s WALL ( 818 calls) General routines calbec : 0.44s CPU 0.40s WALL ( 1042 calls) fft : 0.06s CPU 0.06s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 11.42s CPU 11.53s WALL ( 108960 calls) interpolate : 0.02s CPU 0.03s WALL ( 56 calls) Parallel routines fft_scatter : 4.06s CPU 4.03s WALL ( 109227 calls) PWSCF : 19.11s CPU 23.68s WALL This run was terminated on: 13:16:34 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=